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António Joaquim de Campos Varandas. Concluiu o(a) Título de Agregado em Química em 1984 pelo(a) Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Doutoramento em PhD in Chemistry em 1976 pelo(a) University of Sussex, Licenciatura em Engenharia Química em 1971 pelo(a) Universidade do Porto Faculdade de Ciências, Bacharelato em Engenharia Química em 1967 pelo(a) Universidade de Coimbra Faculdade de Ciencias e Tecnologia e Doctor of Philosophy em Theoretical Chemistry em 1976 pelo(a) University of Sussex. É Professor Catedrático Convidado no(a) Instituto Superior de Tecnologías y Ciencias Aplicadas, Professor Catedrático Convidado no(a) Dalian Institute of Chemical Physics e Professor Catedrático Convidado no(a) Henan Normal University. Publicou 367 artigos em revistas especializadas. Orientou 18 tese(s) de doutoramento. Recebeu 11 prémio(s) e/ou homenagens. Atua na(s) área(s) de Ciências Exatas com ênfase em Química. No seu currículo Ciência Vitae os termos mais frequentes na contextualização da produção científica, tecnológica e artístico-cultural são: classical trajectories; Monte Carlo sampling; cross sections; Química Teórica; Química; superfícies de energia potencial; cálculos ab initio; dinâmica reaccional; aproximação de Born-Oppenheimer generalizada; Modelação da atmosfera; Dinâmica reaccional de processos atmosféricos; Substituintes de halocarbonos; Processos elementares em química da poluição; deplecção do ozono; efeito de estufa; química da atmosfera; química teórica ambiental; efeitos não adiabáticos; produção da amónia; agregados de átomos de hidrogénio; Energia; Designe molécular ; Sistemas e instrumentos químicos; Reactividade; superficies de energia potencial; propriedades moleculares; reaction dynamics; potential energy surfaces; electronic structure calculations; spectroscopy; .
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Identificação

Identificação pessoal

Nome completo
António Joaquim de Campos Varandas

Nomes de citação

  • Varandas, António
  • Varandas, António J. C.
  • Varandas, A. J. C.

Identificadores de autor

Ciência ID
4516-C2C8-71E5
ORCID iD
0000-0003-1501-3317
Scopus Author Id
7005441891

Moradas

  • Qufu Normal University, 0000-000, Qufu, NA, China (Profissional)
  • Universidade Federal do Espírito Santo, 0000-000, Espírito Santo, NA, Brasil (Profissional)

Domínios de atuação

  • Ciências Exatas - Química

Idiomas

Idioma Conversação Leitura Escrita Compreensão Peer-review
Inglês Utilizador proficiente (C1) Utilizador proficiente (C1) Utilizador proficiente (C1) Utilizador proficiente (C1)
Espanhol; Castelhano Utilizador proficiente (C1) Utilizador proficiente (C1) Utilizador proficiente (C1) Utilizador proficiente (C1)
Francês Utilizador independente (B1) Utilizador independente (B1) Utilizador independente (B1) Utilizador independente (B1)
Português Utilizador proficiente (C1) Utilizador proficiente (C1) Utilizador proficiente (C1) Utilizador proficiente (C1)
Formação
Grau Classificação
1984
Concluído
 Química (Título de Agregado)
Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
 Approved with unanimity
1976
Concluído
 PhD in Chemistry (Doutoramento)
Especialização em Outra:Sem especialidade
University of Sussex, Reino Unido
"Studies on Potencial Energy Surfaces" (TESE/DISSERTAÇÃO)
1976
Concluído
 Theoretical Chemistry (Doctor of Philosophy)
University of Sussex, Reino Unido
"Studies on Potential Energy Surfaces" (TESE/DISSERTAÇÃO)
 n.a.
1971
Concluído
 Engenharia Química (Licenciatura)
Universidade do Porto Faculdade de Ciências, Portugal
 Graduated with distinction
1967
Concluído
 Engenharia Química (Bacharelato)
Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
 n.a.
Percurso profissional

Docência no Ensino Superior

Categoria Profissional
Instituição de acolhimento 		Empregador
2019/01/01 - Atual Professor Catedrático (Docente Universitário) Universidade Federal do Espírito Santo, Brasil
2018/01/01 - Atual Professor Catedrático Convidado (Docente Universitário) Qufu Normal University, China
Qufu Normal University, China
2006 - Atual Professor Catedrático Convidado (Docente Universitário) Henan Normal University, China
2005 - Atual Professor Catedrático Convidado (Docente Universitário) Dalian Institute of Chemical Physics, China
1998 - Atual Professor Catedrático Convidado (Docente Universitário) Instituto Superior de Tecnologías y Ciencias Aplicadas, Cuba
2016 - 2018 Professor Catedrático (Docente Universitário) Universidade de Coimbra, Portugal
2013 - 2016 Professor Catedrático (Docente Universitário) Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
Projetos

Bolsa

Designação Financiadores
2013/08 - 2015/10 Accurate molecular potentials and dynamics from first principles
Provided by PTCRIS: 129473
 Fundação para a Ciência e a Tecnologia
2013/08 - 2015/09 Theoretical and Computational Atmospheric Chemistry: from Elementary Processes to Reaction Networks
Provided by PTCRIS: 131617
 Fundação para a Ciência e a Tecnologia
2010/05 - 2013/08 Accurate theoretical studies on increasingly complex systems with environmental relevance
Provided by PTCRIS: 99737
 Fundação para a Ciência e a Tecnologia
2010/03 - 2013/08 In pursuit of increasingly accurate molecular potentials and dynamics
Provided by PTCRIS: 99744
 Fundação para a Ciência e a Tecnologia
2007/01 - 2010/04 Quantum chemistry within the Born-Oppenheimer aproximation and beyond: From first principles to predicting capability
Provided by PTCRIS: 109266
 Fundação para a Ciência e a Tecnologia
2005/11 - 2008/10 Theoretical environmental chemistry
Provided by PTCRIS: 60261
 Fundação para a Ciência e a Tecnologia
2005/06 - 2006/12 Quantum chemistry within the Born-Oppenheimer aproximation and beyond: From first principles to predicting capability
Provided by PTCRIS: 60501
 Fundação para a Ciência e a Tecnologia

Projeto

Designação Financiadores
2013/08/16 - 2015/10/31 Potenciais moleculares e dinâmica reaccional a partir de primeiros princípios
PTDC/QEQ-COM/3249/2012
Universidade de Coimbra, Portugal

Universidade de Coimbra Centro de Química de Coimbra, Portugal
Fundação para a Ciência e a Tecnologia
Concluído
2013/08/16 - 2015/09/30 Química Teórica e Computacional da Atmosfera: dos Processos Elementares a Cadeias Complexas de Reacção
PTDC/AAG-MAA/4657/2012
Universidade de Coimbra, Portugal

Universidade de Coimbra Centro de Química de Coimbra, Portugal
Fundação para a Ciência e a Tecnologia
Concluído
2011/01/01 - 2013/12/31 Projecto Estratégico - UI 313 - 2011-2012
PEst-C/QUI/UI0313/2011
Universidade de Coimbra, Portugal

Universidade de Coimbra Centro de Investigação em Antropologia e Saúde, Portugal
Fundação para a Ciência e a Tecnologia
Concluído
2010/05/01 - 2013/08/15 Estudos teóricos rigorosos em sistemas de complexidade crescente com relevância ambiental
PTDC/AAC-AMB/099737/2008
Universidade de Coimbra, Portugal

Universidade de Coimbra Centro de Química de Coimbra, Portugal
Fundação para a Ciência e a Tecnologia
Concluído
2010/03/17 - 2013/08/15 Potenciais moleculares e dinâmica reaccional: em busca de um tratamento rigoroso
PTDC/QUI-QUI/099744/2008
Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal

Universidade de Coimbra, Portugal

Universidade de Coimbra Centro de Investigação em Antropologia e Saúde, Portugal
Fundação para a Ciência e a Tecnologia
Concluído
2005/06/01 - 2006/12/31 Química quântica dentro, e para além, da aproximação de Born-Oppenheimer: dos primeiros princípios à capacidade predictiva
POCI/QUI/60501/2004
Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal

Universidade de Coimbra Centro de Química de Coimbra, Portugal
Fundação para a Ciência e a Tecnologia
Concluído
Produções

Publicações

Artigo em revista
  1. A. J. C. Varandas. "Cn, CnH and their anions: Quest for linearity with n=8 even versus odd, and beyond". International Journal of Quantum Chemistry (2024): https://doi.org/10.1002/qua.27287.
    10.1002/qua.27287
  2. Márcio O. Alves; Vinícius C. Mota; João P. Braga; António J. C. Varandas; Hua Guo; Breno R. L. Galvão. "High-accuracy DMBE potential energy surface for CNO(A''4) and the rate coefficients for the C + NO reaction in the A'2, A''2, and A''4 states". The Journal of Chemical Physics (2023): https://doi.org/10.1063/5.0180918.
    10.1063/5.0180918
  3. A. J. C. Varandas. "Why are some B 6- n N n H 6 molecules planar and others not? Insights from quasi-molecule theory". Molecular Physics (2023): https://doi.org/10.1080/00268976.2023.2285032.
    10.1080/00268976.2023.2285032
  4. A.J.C. Varandas. "Tiling a molecule: Is partially hydrogenated graphene planar infinite benzene?". Chemical Physics Letters (2023): https://doi.org/10.1016/j.cplett.2023.140836.
    10.1016/j.cplett.2023.140836
  5. D.P. Freitas; F.N.N. Pansini; A.J.C. Varandas. "Linear and cyclic (HCN)n clusters: A DFT study of IR and Raman spectra". Chemical Physics Letters (2023): https://doi.org/10.1016/j.cplett.2023.140734.
    10.1016/j.cplett.2023.140734
  6. B R L Galvão; P J S B Caridade; V C Mota; A J C Varandas. "SiS formation in the interstellar medium via SiH + S collisions". Monthly Notices of the Royal Astronomical Society (2023): https://doi.org/10.1093/mnras/stad2580.
    10.1093/mnras/stad2580
  7. A. J. C. Varandas. "Carbon-[n]Triangulenes and Sila-[n]Triangulenes: Which Are Planar?". The Journal of Physical Chemistry A (2023): https://doi.org/10.1021/acs.jpca.3c01820.
    10.1021/acs.jpca.3c01820
  8. António J. C. Varandas. "Can the quasi-molecule concept help in deciphering planarity? The case of polycyclic aromatic hydrocarbons". International Journal of Quantum Chemistry (2023): https://doi.org/10.1002/qua.27036.
    10.1002/qua.27036
  9. Dandan Lu; Breno R. L. Galvão; Antonio J. C. Varandas; Hua Guo. "Quantum and semiclassical studies of nonadiabatic electronic transitions between N(4S) and N(2D) by collisions with N2". Physical Chemistry Chemical Physics (2023): https://doi.org/10.1039/D3CP01429K.
    10.1039/D3CP01429K
  10. A. J. C. Varandas. "Scale-free-modeling (harmonic) vibrational frequencies: Assessing accuracy and cost-effectiveness by CBS extrapolation". The Journal of Chemical Physics (2022): https://doi.org/10.1063/5.0122268.
    10.1063/5.0122268
  11. C. M. R. Rocha; H. Linnartz; A. J. C. Varandas. "Reconciling spectroscopy with dynamics in global potential energy surfaces: The case of the astrophysically relevant SiC2". The Journal of Chemical Physics (2022): https://doi.org/10.1063/5.0096364.
    10.1063/5.0096364
  12. V. C. Mota; P. J. S. B. Caridade; A. J. C. Varandas; B. R. L. Galvão. "Quasiclassical Trajectory Study of the Si + SH Reaction on an Accurate Double Many-Body Expansion Potential Energy Surface". The Journal of Physical Chemistry A (2022): https://doi.org/10.1021/acs.jpca.2c01633.
    10.1021/acs.jpca.2c01633
  13. A. J. C. Varandas. "From six to eight ¿-electron bare rings of group-XIV elements and beyond: can planarity be deciphered from the “quasi-molecules” they embed?". Physical Chemistry Chemical Physics 24 14 (2022): 8488-8507. https://doi.org/10.1039/D1CP04130D.
    10.1039/D1CP04130D
  14. F. N. N. Pansini; V. C. Mota; A. J. C. Varandas. "Optimized Structural Data at the Complete Basis Set Limit via Successive Quadratic Minimizations". The Journal of Physical Chemistry A (2021): https://doi.org/10.1021/acs.jpca.1c07596.
    10.1021/acs.jpca.1c07596
  15. V. C. Mota; A. J. C. Varandas; E. Mendoza; V. Wakelam; B. R. L. Galvão. "SiS Formation in the Interstellar Medium through Si+SH Gas-phase Reactions". The Astrophysical Journal (2021): https://doi.org/10.3847/1538-4357/ac18c5.
    10.3847/1538-4357/ac18c5
  16. "A further look at the Li+HCl¿LiCl+H reaction". Chemical Physics Letters 780 (2021): 138924-138924. http://dx.doi.org/10.1016/j.cplett.2021.138924.
    10.1016/j.cplett.2021.138924
  17. Srikanth Korutla; Debasish Koner; António J. C. Varandas; Rajagopal Rao Tammineni. "Quantum and Classical Dynamics of the N(2D) + N2 Reaction on Its Ground Doublet State N3(12A¿) Potential Energy Surface". The Journal of Physical Chemistry A 125 25 (2021): 5650-5660. https://doi.org/10.1021/acs.jpca.1c03198.
    10.1021/acs.jpca.1c03198
  18. "Modelling adiabatic cusps in via 2 × 2 diabatic matrix". Molecular Physics 119 10 (2021): e1904157-e1904157. http://dx.doi.org/10.1080/00268976.2021.1904157.
    10.1080/00268976.2021.1904157
  19. António J. C. Varandas. "Canonical versus explicitly correlated coupled cluster: Post-complete-basis-set extrapolation and the quest of the complete-basis-set limit". International Journal of Quantum Chemistry (2021): https://doi.org/10.1002/qua.26598.
    10.1002/qua.26598
  20. Daniel G. S. Quattrociocchi; Antonio Rafael de Oliveira; José Walkimar de Mesquita Carneiro; Carlos Murilo Romero Rocha; António J. C. Varandas. "MP2 versus density functional theory calculations in CO2-sequestration reactions with anions: Basis set extrapolation and solvent effects". International Journal of Quantum Chemistry (2021): https://doi.org/10.1002/qua.26583.
    10.1002/qua.26583
  21. M. O. Alves; C. E. M. Gonçalves; J. P. Braga; V. C. Mota; A. J. C. Varandas; B. R. L. Galvão. "Accurate DMBE potential-energy surface for CNO(2A¿) and rate coefficients in C(3P)+NO collisions". The Journal of Chemical Physics 154 3 (2021): 034303-034303. https://doi.org/10.1063/5.0031199.
    10.1063/5.0031199
  22. C.M.R. Rocha; A.J.C. Varandas. "A general code for fitting global potential energy surfaces via CHIPR method: Direct-Fit Diatomic and tetratomic molecules". Computer Physics Communications (2021): https://doi.org/10.1016/j.cpc.2020.107556.
    10.1016/j.cpc.2020.107556
  23. A. J. C. Varandas. "Canonical and explicitly-correlated coupled cluster correlation energies of sub-kJ mol-1 accuracy via cost-effective hybrid-post-CBS extrapolation". Physical Chemistry Chemical Physics (2021): https://doi.org/10.1039/D1CP00357G.
    10.1039/D1CP00357G
  24. A. J. C. Varandas. "Post-complete-basis-set extrapolation of conventional and explicitly correlated coupled-cluster energies: can the convergence to the CBS limit be diagnosed?". Physical Chemistry Chemical Physics (2021): https://doi.org/10.1039/D1CP00538C.
    10.1039/D1CP00538C
  25. Sandip Ghosh; Rahul Sharma; Satrajit Adhikari; António J. C. Varandas. "Dynamical calculations of O(3P) + OH(2¿) reaction on the CHIPR potential energy surface using the fully coupled time-dependent wave-packet approach in hyperspherical coordinates". Physical Chemistry Chemical Physics (2021): https://doi.org/10.1039/D1CP02488D.
    10.1039/D1CP02488D
  26. António J. C. Varandas; Fernando N. N. Pansini. "Optimal diffuse augmented atomic basis sets for extrapolation of the correlation energy". International Journal of Quantum Chemistry (2020): https://doi.org/10.1002/qua.26135.
    10.1002/qua.26135
  27. V. C. Mota; B. R. L. Galvão; D. V. B. Coura; A. J. C. Varandas. "Accurate Potential Energy Surface for Quartet State HN2 and Interplay of N(4S) + NH(X~3S–) versus H + N2(A3Su+) Reactions". The Journal of Physical Chemistry A (2020): https://doi.org/10.1021/acs.jpca.9b09467.
    10.1021/acs.jpca.9b09467
  28. C.M.R. Rocha; A.J.C. Varandas. "A general code for fitting global potential energy surfaces via CHIPR method: Triatomic molecules". Computer Physics Communications (2020): 106913-106913. https://doi.org/10.1016/j.cpc.2019.106913.
    10.1016/j.cpc.2019.106913
  29. Marco Martínez González; F. George D. Xavier; Jing Li; Luis A. Montero-Cabrera; Jose M. Garcia de la Vega; António J. C. Varandas. "Role of Augmented Basis Sets and Quest for ab Initio Performance/Cost Alternative to Kohn–Sham Density Functional Theory". The Journal of Physical Chemistry A (2020): https://doi.org/10.1021/acs.jpca.9b09504.
    10.1021/acs.jpca.9b09504
  30. C.M.R. Rocha; A.J.C. Varandas. "Accurate CHIPR Potential Energy Surface for the Lowest Triplet State of C3". The Journal of Physical Chemistry A (2019): https://doi.org/10.1021/acs.jpca.9b03194.
    10.1021/acs.jpca.9b03194
  31. M. V. Alves; C. E. M. Gonçalves; J. P. Braga; V. C. Mota; A. J. C. Varandas; B. R. L. Galvão. "Quasiclassical Study of the C(3P) + NO(X2¿) and O(3P) + CN(X2S+) Collisional Processes on an Accurate DMBE Potential Energy Surface". The Journal of Physical Chemistry A (2019): https://doi.org/10.1021/acs.jpca.9b03860.
    10.1021/acs.jpca.9b03860
  32. A. J. C. Varandas; F. N. N. Pansini. "Optimal basis sets for CBS extrapolation of the correlation energy: oVxZ and oV(x+d)Z". The Journal of Chemical Physics (2019): https://doi.org/10.1063/1.5080512.
    10.1063/1.5080512
  33. C. M. R. Rocha; Jing Li; A. J. C. Varandas. "Difficulties and Virtues in Assessing the Potential Energy Surfaces of Carbon Clusters via DMBE Theory: Stationary Points of C¿ (¿ = 2–10) at the Focal Point". The Journal of Physical Chemistry A (2019): https://doi.org/10.1021/acs.jpca.8b11632.
    10.1021/acs.jpca.8b11632
  34. F. George D. Xavier; M. Martínez González; A. J. C. Varandas. "Global Potential Energy Surface for HO2+ Using the CHIPR Method". The Journal of Physical Chemistry A (2019): https://doi.org/10.1021/acs.jpca.8b12005.
    10.1021/acs.jpca.8b12005
  35. Sandip Ghosh; Rahul Sharma; Satrajit Adhikari; António J. C. Varandas. "Fully coupled (J > 0) time-dependent wave-packet calculations using hyperspherical coordinates for the H + O2 reaction on the CHIPR potential energy surface". Physical Chemistry Chemical Physics (2019): https://doi.org/10.1039/C9CP03171E.
    10.1039/C9CP03171E
  36. A. J. C. Varandas. "CBS extrapolation of Hartree–Fock energy: Pople and Dunning basis sets hand-to-hand on the endeavour". Physical Chemistry Chemical Physics (2019): https://doi.org/10.1039/C8CP07847E.
    10.1039/C8CP07847E
  37. C. M. R. Rocha; A. J. C. Varandas. "A global CHIPR potential energy surface for ground-state C3H and exploratory dynamics studies of reaction C2 + CH ¿ C3 + H". Physical Chemistry Chemical Physics (2019): https://doi.org/10.1039/C9CP04890A.
    10.1039/C9CP04890A
  38. A. J. C. Varandas; C. M. R. Rocha. "C n ( n =2-4): current status". Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 376 2115 (2018): 20170145-20170145. https://doi.org/10.1098/rsta.2017.0145.
    10.1098/rsta.2017.0145
  39. A. J. C. Varandas. "CBS extrapolation in electronic structure pushed to the end: a revival of minimal and sub-minimal basis sets". Physical Chemistry Chemical Physics (2018): https://doi.org/10.1039/C8CP02932F.
    10.1039/C8CP02932F
  40. C. M. R. Rocha; A. J. C. Varandas. "Multiple conical intersections in small linear parameter Jahn–Teller systems: the DMBE potential energy surface of ground-state C3 revisited". Physical Chemistry Chemical Physics (2018): https://doi.org/10.1039/C7CP06656B.
    10.1039/C7CP06656B
  41. Torrent-Sucarrat, Miquel; Varandas, Antonio J. C.. "Carbon Dioxide Capture and Release by Anions with Solvent-Dependent Behaviour: A Theoretical Study". Chemistry-a European Journal 22 39 (2016): 14056-14063. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000384694700026&KeyUID=WOS:000384694700026.
    10.1002/chem.201602538
  42. Viegas, Luis P.; Varandas, Antonio J. C.. "Role of (H2O)(n) (n=2-3) Clusters on the HO2 + O-3 Reaction: A Theoretical Study". Journal of Physical Chemistry B 120 8 (2016): 1560-1568. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000371562700019&KeyUID=WOS:000371562700019.
    10.1021/acs.jpcb.5b07691
  43. Galvao, B. R. L.; Mota, V. C.; Varandas, A. J. C.. "Modeling cusps in adiabatic potential energy surfaces using a generalized Jahn-Teller coordinate". Chemical Physics Letters 660 (2016): 55-59. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000384787600010&KeyUID=WOS:000384787600010.
    10.1016/j.cplett.2016.07.029
  44. Rao, B. Jayachander; Varandas, A. J. C.. "Sub-femtosecond nuclear dynamics and high-harmonic generation: Can muonated species be used as a probe of isotope effects?". Chemical Physics Letters 653 (2016): 47-53. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000377206400009&KeyUID=WOS:000377206400009.
    10.1016/j.cplett.2016.03.057
  45. Montero-Cabrera, Luis A.; Perez-Badell, Yoana; Piris, Mario; Montero-Alejo, Ana L.; Garcia de la Vega, Jose M.; Varandas, Antoio J. C.. "Similarity measures between excited singlet and triplet electron densities in linear acenes: an application to singlet fission". Molecular Physics 114 24 (2016): 3650-3657. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000390856200011&KeyUID=WOS:000390856200011.
    10.1080/00268976.2016.1255799
  46. Rocha, C. M. R.; Varandas, A. J. C.. "The Jahn-Teller plus pseudo-Jahn-Teller vibronic problem in the C-3 radical and its topological implications". Journal of Chemical Physics 144 6 (2016): http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000371607800018&KeyUID=WOS:000371607800018.
    10.1063/1.4941382
  47. Viegas, Luis P.; Varandas, Antonio J. C.. "The HO2 + (H2O)(n) + O-3 reaction: an overview and recent developments". European Physical Journal D 70 3 (2016): http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000371642300005&KeyUID=WOS:000371642300005.
    10.1140/epjd/e2016-60733-5
  48. Viegas, Luis P.; Carolina, Diana; Varandas, Antonio J. C.. "Mapping the HO3 ground state potential energy surface with DFT: Can we reproduce the MRCI plus Q/CBS data?". Chemical Physics Letters 620 (2015): 61-66. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000347614700013&KeyUID=WOS:000347614700013.
    10.1016/j.cplett.2014.12.034
  49. Sahoo, Tapas; Ghosh, Sandip; Adhikari, Satrajit; Sharma, Rahul; Varandas, Antonio J. C.. "Low-temperature D+ + H-2 reaction: A time-dependent coupled wave-packet study in hyperspherical coordinates". Journal of Chemical Physics 142 2 (2015): http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000348129700021&KeyUID=WOS:000348129700021.
    10.1063/1.4905379
  50. Teixidor, Marc Moix; Varandas, Antonio J. C.. "Quantum dynamics study on the CHIPR potential energy surface for the hydroperoxyl radical: The reactions O plus OH reversible arrow O-2 + H". Journal of Chemical Physics 142 1 (2015): http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000347973600020&KeyUID=WOS:000347973600020.
    10.1063/1.4905292
  51. Varandas, Antonio J. C.; da Providencia, Joao; Brajczewska, Marta; da Providencia, Joao P.. "On dipositronium and molecular hydrogen: similarities and differences". European Physical Journal D 69 4 (2015): http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000353222300001&KeyUID=WOS:000353222300001.
    10.1140/epjd/e2015-50818-0
  52. Galvao, B. R. L.; Mota, V. C.; Varandas, A. J. C.. "Modeling Cusps in Adiabatic Potential Energy Surfaces". Journal of Physical Chemistry a 119 8 (2015): 1415-1421. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000350328800021&KeyUID=WOS:000350328800021.
    10.1021/jp512671q
  53. Teixidor, Marc Moix; Varandas, Antonio J. C.. "Quantum dynamics study of the X + O-2 reactions on the CHIPR potential energy surface: X = Mu, H, D, T". Chemical Physics Letters 638 (2015): 61-65. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000363953200012&KeyUID=WOS:000363953200012.
    10.1016/j.cplett.2015.08.028
  54. Pansini, F. N. N.; Neto, A. C.; Varandas, A. J. C.. "On the performance of various hierarchized bases in extrapolating the correlation energy to the complete basis set limit". Chemical Physics Letters 641 (2015): 90-96. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000365814700018&KeyUID=WOS:000365814700018.
    10.1016/j.cplett.2015.10.064
  55. Pansini, F. N. N.; Varandas, A. J. C.. "Toward a unified single-parameter extrapolation scheme for the correlation energy: Systems formed by atoms of hydrogen through neon". Chemical Physics Letters 631 (2015): 70-77. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000355636400014&KeyUID=WOS:000355636400014.
    10.1016/j.cplett.2015.04.052
  56. Ghosh, Sandip; Sahoo, Tapas; Adhikari, Satrajit; Sharma, Rahul; Varandas, Antonio J. C.. "Coupled 3D Time-Dependent Wave-Packet Approach in Hyperspherical Coordinates: The D++H-2 Reaction on the Triple-Sheeted DMBE Potential Energy Surface". Journal of Physical Chemistry a 119 50 (2015): 12392-12403. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000366881000048&KeyUID=WOS:000366881000048.
    10.1021/acs.jpca.5b07718
  57. Pansini, F. N. N.; Neto, A. C.; Varandas, A. J. C.. "Application of the Unified Singlet and Triplet Electron-Pair Extrapolation Scheme with Basis Set Rehierarchization to Tensorial Properties". Journal of Physical Chemistry a 119 7 (2015): 1208-1217. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000349942200013&KeyUID=WOS:000349942200013.
    10.1021/jp512397n
  58. Varandas, A. J. C.; Galvao, B. R. L.. "Exploring the Utility of Many-Body Expansions: A Consistent Set of Accurate Potentials for the Lowest Quartet and Doublet States of the Azide Radical with Revisited Dynamics (vol 118, pg 10127, 2014)". Journal of Physical Chemistry a 119 42 (2015): 10628-10628. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000363916800019&KeyUID=WOS:000363916800019.
    10.1021/acs.jpca.5b09615
  59. Jayachander Rao, B.; Varandas, A. J. C.. "Effect of Initial Vibrational-State Excitation on Subfemtosecond Photodynamics of Water". Journal of Physical Chemistry a 119 50 (2015): 12367-12375. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000366881000045&KeyUID=WOS:000366881000045.
    10.1021/acs.jpca.5b07593
  60. Li, Yong-Qing; Song, Yu-Zhi; de Campos Varandas, Antonio Joaquim. "Accurate adiabatic potential energy surface for 1 (2)A ' state of FH2 based on ab initio data extrapolated to the complete basis set limit". European Physical Journal D 69 1 (2015): http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000348418600005&KeyUID=WOS:000348418600005.
    10.1140/epjd/e2014-50445-3
  61. Rocha, C. M. R.; Varandas, A. J. C.. "Accurate ab initio-based double many-body expansion potential energy surface for the adiabatic ground-state of the C-3 radical including combined Jahn-Teller plus pseudo-Jahn-Teller interactions". Journal of Chemical Physics 143 7 (2015): http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000360440400024&KeyUID=WOS:000360440400024.
    10.1063/1.4928434
  62. Wang, Dandan; Lü, Rui; Yuan, Minghu; Chen, Junsheng; Feng, Liqiang; Fu, Aiping; Tian, Fenghui; Varandas, António J. C.; Chu, Tianshu. "Photoinduced coupled twisted intramolecular charge transfer and excited-state proton transfer via intermolecular hydrogen bonding: a DFT/TD-DFT study". (2014): http://hdl.handle.net/10316/27841.
  63. Varandas, A. J. C.; Pansini, F. N. N.. "Narrowing the error in electron correlation calculations by basis set re-hierarchization and use of the unified singlet and triplet electron-pair extrapolation scheme: Application to a test set of 106 systems". Journal of Chemical Physics 141 22 (2014): http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000346272800014&KeyUID=WOS:000346272800014.
    10.1063/1.4903193
  64. Varandas, A. J. C.. "Is HO3- multiple-minimum and floppy? Covalent to van der Waals isomerization and bond rupture of a peculiar anion". Physical Chemistry Chemical Physics 16 32 (2014): 16997-17007. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000340353000015&KeyUID=WOS:000340353000015.
    10.1039/c4cp01757a
  65. Varandas, A. J. C.. "On carbon dioxide capture: An accurate ab initio study of the Li3N + CO2 insertion reaction". Computational and Theoretical Chemistry 1036 (2014): 61-71. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000335633200008&KeyUID=WOS:000335633200008.
    10.1016/j.comptc.2014.02.022
  66. Teixeira, O. B. M.; Mota, V. C.; Garcia de la Vega, J. M.; Varandas, A. J. C.. "Single-Sheeted Double Many-Body Expansion Potential Energy Surface for Ground-State ClO2". Journal of Physical Chemistry a 118 26 (2014): 4851-4862. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000338692800026&KeyUID=WOS:000338692800026.
    10.1021/jp503744x
  67. Li, Jing; Caridade, Pedro J. S. B.; Varandas, Antonio J. C.. "Quasiclassical Trajectory Study of the Atmospheric Reaction N(D-2) plus NO(X (2)Pi) -> O(D-1) + N-2(X (1)Sigma(+)(g))". Journal of Physical Chemistry a 118 8 (2014): 1277-1286. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000332188200001&KeyUID=WOS:000332188200001.
    10.1021/jp408487y
  68. Miranda, U.; Varandas, A. J. C.; Kaplan, I. G.. "On the ferryl catalyst: Electronic structure and optimized ab initio geometry". Chemical Physics Letters 595 (2014): 175-179. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000332957100031&KeyUID=WOS:000332957100031.
    10.1016/j.cplett.2014.01.056
  69. Mondal, T.; Varandas, A. J. C.. "On Extracting Subfemtosecond Data from Femtosecond Quantum Dynamics Calculations: The Methane Cation". Journal of Chemical Theory and Computation 10 9 (2014): 3606-3616. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000341543000003&KeyUID=WOS:000341543000003.
    10.1021/ct500388k
  70. Wang, Dandan; Lu, Rui; Yuan, Minghu; Chen, Junsheng; Feng, Liqiang; Fu, Aiping; Tian, Fenghui; Varandas, Antonio J. C.; Chu, Tianshu. "Photoinduced coupled twisted intramolecular charge transfer and excited-state proton transfer via intermolecular hydrogen bonding: A DFT/TD-DFT study". Chemical Physics Letters 610 (2014): 179-185. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000342527500034&KeyUID=WOS:000342527500034.
    10.1016/j.cplett.2014.07.012
  71. Varandas, A. J. C.; Brajczewska, M.; da Providencia, J.; da Providencia, J. P.. "Orbitals of the dipositronium". Chemical Physics Letters 610 (2014): 167-172. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000342527500032&KeyUID=WOS:000342527500032.
    10.1016/j.cplett.2014.07.015
  72. Zhang, Lei; Luo, Pingya; Guo, Ke; Zeng, Rong; Caridade, Pedro J. S. B.; Varandas, Antonio J. C.. "Theoretical investigation of vibrational relaxation of highly excited O-3 in collisions with HO2". Rsc Advances 4 19 (2014): 9866-9874. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000331191200066&KeyUID=WOS:000331191200066.
    10.1039/c3ra45634j
  73. Varandas, A. J. C.; Galvao, B. R. L.. "Exploring the Utility of Many-Body Expansions: A Consistent Set of Accurate Potentials for the Lowest Quartet and Doublet States of the Azide Radical with Revisited Dynamics". Journal of Physical Chemistry a 118 43 (2014): 10127-10133. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000344135600022&KeyUID=WOS:000344135600022.
    10.1021/jp5087027
  74. Sahoo, Tapas; Ghosh, Sandip; Adhikari, Satrajit; Sharma, Rahul; Varandas, Antonio J. C.. "Coupled 3D Time-Dependent Wave-Packet Approach in Hyperspherical Coordinates: Application to the Adiabatic Singlet-State(1(1)A ') D+ + H-2 Reaction". Journal of Physical Chemistry a 118 26 (2014): 4837-4850. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000338692800025&KeyUID=WOS:000338692800025.
    10.1021/jp5035739
  75. Galvao, B. R. L.; Braga, J. P.; Belchior, J. C.; Varandas, A. J. C.. "Electronic Quenching in N(D-2) + N-2 Collisions: A State-Specific Analysis via Surface Hopping Dynamics". Journal of Chemical Theory and Computation 10 5 (2014): 1872-1877. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000336020400006&KeyUID=WOS:000336020400006.
    10.1021/ct500085q
  76. Teixeira, O. B. M.; Caridade, P. J. S. B.; Mota, V. C.; Garcia de la Vega, J. M.; Varandas, A. J. C.. "Dynamics of the O plus CIO Reaction: Reactive and Vibrational Relaxation Processes". Journal of Physical Chemistry a 118 51 (2014): 12120-12129. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000347360000028&KeyUID=WOS:000347360000028.
    10.1021/jp511498r
  77. Neves, Rui P. P.; Fernandes, Pedro A.; Varandas, Antonio J. C.; Ramos, Maria J.. "Benchmarking of Density Functionals for the Accurate Description of Thiol-Disulfide Exchange". Journal of Chemical Theory and Computation 10 11 (2014): 4842-4856. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000344905300010&KeyUID=WOS:000344905300010.
    10.1021/ct500840f
  78. Li, Jing; Varandas, Antonio J. C.. "Accurate double many-body expansion potential energy surface for the 2(1) A ' state of N2O". Journal of Chemical Physics 141 8 (2014): http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000341987600020&KeyUID=WOS:000341987600020.
    10.1063/1.4893951
  79. Sahoo, Tapas; Ghosh, Sandip; Adhikari, Satrajit; Sharma, Rahul; Varandas, Antonio J. C.. "Coupled 3D Time-Dependent Wave-Packet Approach in Hyperspherical Coordinates: Application to the Adiabatic Singlet-State (1(1)A ') D+ + H-2 Reaction (vol 118, pg 4837, 2014)". Journal of Physical Chemistry a 118 33 (2014): 6740-6740. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000340808300051&KeyUID=WOS:000340808300051.
    10.1021/jp506654u
  80. Torrent-Sucarrat, Miguel; Varandas, Antonio J. C.. "Carbon Dioxide Capture with the Ozone-like Polynitrogen Molecule Li3N3". Journal of Physical Chemistry a 118 51 (2014): 12256-12261. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000347360000041&KeyUID=WOS:000347360000041.
    10.1021/jp509933x
  81. Adhikari, Satrajit; Varandas, António J.C.. "The coupled 3D wave packet approach for triatomic reactive scattering in hyperspherical coordinates". (2013): http://hdl.handle.net/10316/80811.
  82. Galvão, B.R.L.; Varandas, A.J.C.; Braga, J.P.; Belchior, J.C.. "Electronic quenching of N(2D) by N2: Theoretical predictions, comparison with experimental rate constants, and impact on atmospheric modeling". Journal of Physical Chemistry Letters 4 14 (2013): 2292-2297. http://www.scopus.com/inward/record.url?eid=2-s2.0-84880555404&partnerID=MN8TOARS.
    10.1021/jz401012t
  83. Patrício, M.; Santos, J.L.; Patrício, F.; Varandas, A.J.C.. "Roadmap to spline-fitting potentials in high dimensions". Journal of Mathematical Chemistry 51 7 (2013): 1729-1746. http://www.scopus.com/inward/record.url?eid=2-s2.0-84879923950&partnerID=MN8TOARS.
    10.1007/s10910-013-0173-4
  84. Varandas, A.J.C.. "Accurate determination of the reaction course in HY2 ¿ y + YH (Y = O, S): Detailed analysis of the covalent- to hydrogen-bonding transition". Journal of Physical Chemistry A 117 32 (2013): 7393-7407. http://www.scopus.com/inward/record.url?eid=2-s2.0-84878043324&partnerID=MN8TOARS.
    10.1021/jp401384d
  85. Mondal, T.; Varandas, A.J.C.. "Silane radical cation: A theoretical account on the Jahn-Teller effect at a triple degeneracy". Journal of Physical Chemistry A 117 36 (2013): 8794-8805. http://www.scopus.com/inward/record.url?eid=2-s2.0-84884337836&partnerID=MN8TOARS.
    10.1021/jp404393n
  86. Viegas, L.P.; Varandas, A.J.C.. "Coupled-cluster reaction barriers of HO2+H2O+O3: An application of the coupled-cluster//kohn-sham density functional theory model chemistry". Journal of Computational Chemistry (2013): http://www.scopus.com/inward/record.url?eid=2-s2.0-84885441188&partnerID=MN8TOARS.
    10.1002/jcc.23458
  87. Varandas, A.J.C.. "Odd-hydrogen: An account on electronic structure, kinetics and role of water in mediating reactions with atmospheric ozone. Just a catalyst or far beyond?". International Journal of Quantum Chemistry (2013): http://www.scopus.com/inward/record.url?eid=2-s2.0-84887926000&partnerID=MN8TOARS.
    10.1002/qua.24580
  88. Adhikari, S.; Varandas, A.J.C.. "The coupled 3D wave packet approach for triatomic reactive scattering in hyperspherical coordinates". Computer Physics Communications 184 2 (2013): 270-283. http://www.scopus.com/inward/record.url?eid=2-s2.0-84868199521&partnerID=MN8TOARS.
    10.1016/j.cpc.2012.09.001
  89. Varandas, A.J.C.. "Combined-hyperbolic-inverse-power-representation of potential energy surfaces: A preliminary assessment for H3 and HO2". Journal of Chemical Physics 138 5 (2013): http://www.scopus.com/inward/record.url?eid=2-s2.0-84873651693&partnerID=MN8TOARS.
    10.1063/1.4788912
  90. Varandas, A.J.C.. "Accurate combined-hyperbolic-inverse-power-representation of ab initio potential energy surface for the hydroperoxyl radical and dynamics study of O+OH reaction". Journal of Chemical Physics 138 13 (2013): http://www.scopus.com/inward/record.url?eid=2-s2.0-84876111468&partnerID=MN8TOARS.
    10.1063/1.4795826
  91. Galvão, B.R.L.; Varandas, A.J.C.. "Accurate study of the two lowest singlet states of HN3: Stationary structures and energetics at the MRCI complete basis set limit". Journal of Physical Chemistry A 117 19 (2013): 4044-4050. http://www.scopus.com/inward/record.url?eid=2-s2.0-84878057294&partnerID=MN8TOARS.
    10.1021/jp402090s
  92. Meng, Q.-T.; Varandas, A.J.C.. "Manifestation of external field effect in time-resolved photo-dissociation dynamics of LiF". Chinese Physics B 22 7 (2013): http://www.scopus.com/inward/record.url?eid=2-s2.0-84880560593&partnerID=MN8TOARS.
    10.1088/1674-1056/22/7/073303
  93. Galvão, B.R.L.; Varandas, A.J.C.; Braga, J.P.; Belchior, J.C.. "Vibrational energy transfer in N (2D) + N2 collisions: A quasiclassical trajectory study". Chemical Physics Letters 577 (2013): 27-31. http://www.scopus.com/inward/record.url?eid=2-s2.0-84879685417&partnerID=MN8TOARS.
    10.1016/j.cplett.2013.05.038
  94. Sarkar, B.; Varandas, A.J.C.. "Dynamics study of a three-fold pseudo-Jahn-Teller system using the extended Longuet-Higgins formalism". Journal of Chemical Sciences 124 1 (2012): 115-120. http://www.scopus.com/inward/record.url?eid=2-s2.0-84863688090&partnerID=MN8TOARS.
  95. Varandas, A.J.C.. "Ab initio treatment of bond-breaking reactions: Accurate course of HO 3 dissociation and revisit to isomerization". Journal of Chemical Theory and Computation 8 2 (2012): 428-441. http://www.scopus.com/inward/record.url?eid=2-s2.0-84857067858&partnerID=MN8TOARS.
    10.1021/ct200773b
  96. Viegas, L.P.; Varandas, A.J.C.. "A detailed test study of barrier heights for the HO 2 H 2O O 3 reaction with various forms of multireference perturbation theory". Journal of Chemical Physics 136 11 (2012): http://www.scopus.com/inward/record.url?eid=2-s2.0-84859243903&partnerID=MN8TOARS.
    10.1063/1.3695371
  97. Mota, V.C.; Caridade, P.J.S.B.; Varandas, A.J.C.. "Ab initio-based global double many-body expansion potential energy surface for the first 2A¿ electronic state of NO 2". Journal of Physical Chemistry A 116 11 (2012): 3023-3034. http://www.scopus.com/inward/record.url?eid=2-s2.0-84858763040&partnerID=MN8TOARS.
    10.1021/jp300031q
  98. Srivastava, S.; Sathyamurthy, N.; Varandas, A.J.C.. "An accurate ab initio potential energy curve and the vibrational bound states of X 2 Su + state of H 2 -". Chemical Physics 398 1 (2012): 160-167. http://www.scopus.com/inward/record.url?eid=2-s2.0-84860889862&partnerID=MN8TOARS.
    10.1016/j.chemphys.2011.08.023
  99. Viegas, L.P.; Varandas, A.J.C.. "Can water be a catalyst on the HO 2 + H 2O + O 3 reactive cluster?". Chemical Physics 399 (2012): 17-22. http://www.scopus.com/inward/record.url?eid=2-s2.0-84861342714&partnerID=MN8TOARS.
    10.1016/j.chemphys.2011.04.022
  100. Li, J.; Varandas, A.J.C.. "Accurate ab-initio-based single-sheeted DMBE potential-energy surface for ground-state N 2O". Journal of Physical Chemistry A 116 18 (2012): 4646-4656. http://www.scopus.com/inward/record.url?eid=2-s2.0-84861028710&partnerID=MN8TOARS.
    10.1021/jp302173h
  101. Bytautas, L.; Bowman, J.M.; Huang, X.; Varandas, A.J.C.. "Accurate potential energy surfaces and beyond: Chemical reactivity, binding, long-range interactions, and spectroscopy". Advances in Physical Chemistry 2012 (2012): http://www.scopus.com/inward/record.url?eid=2-s2.0-84862282908&partnerID=MN8TOARS.
    10.1155/2012/679869
  102. Li, Y.Q.; Varandas, A.J.C.. "Accurate ab initio-based double many-body expansion adiabatic potential energy surface for the 2 2 A ' state of NH 2 by extrapolation to the complete basis set limit". International Journal of Quantum Chemistry 112 17 (2012): 2932-2939. http://www.scopus.com/inward/record.url?eid=2-s2.0-84864435394&partnerID=MN8TOARS.
    10.1002/qua.24113
  103. Mondal, T.; Varandas, A.J.C.. "Quadratic coupling treatment of the Jahn-Teller effect in the triply-degenerate electronic state of CH4 +: Can one account for floppiness?". Journal of Chemical Physics 137 21 (2012): http://www.scopus.com/inward/record.url?eid=2-s2.0-84870919539&partnerID=MN8TOARS.
    10.1063/1.4768675
  104. Galvão, B.R.L.; Caridade, P.J.S.B.; Varandas, A.J.C.. "N(4S/2D)+N2: Accurate ab initio-based DMBE potential energy surfaces and surface-hopping dynamics". Journal of Chemical Physics 137 22 (2012): http://www.scopus.com/inward/record.url?eid=2-s2.0-84871219287&partnerID=MN8TOARS.
    10.1063/1.4737858
  105. Song, Y.Z.; Varandas, A.J.C.. "Accurate double many-body expansion potential energy surface for ground-state HS 2 based on ab initio data extrapolated to the complete basis set limit". Journal of Physical Chemistry A 115 21 (2011): 5274-5283. http://www.scopus.com/inward/record.url?eid=2-s2.0-79957592452&partnerID=MN8TOARS.
    10.1021/jp201980m
  106. Galvão, B.R.L.; Corzo-Espinoza, J.A.; Caridade, P.J.S.B.; Varandas, A.J.C.. "Quasiclassical trajectory study of the rotational distribution for the O+NO(v = 0) fundamental vibrational excitation". International Journal of Chemical Kinetics 43 7 (2011): 345-352. http://www.scopus.com/inward/record.url?eid=2-s2.0-79955575452&partnerID=MN8TOARS.
    10.1002/kin.20560
  107. Joseph, S.; Caridade, P.J.S.B.; Varandas, A.J.C.. "Quasiclassical trajectory study of the c( 1 d) + h 2 reaction and isotopomeric variants: Kinetic isotope effect and cd/ch branching ratio". Journal of Physical Chemistry A 115 27 (2011): 7882-7890. http://www.scopus.com/inward/record.url?eid=2-s2.0-79960139473&partnerID=MN8TOARS.
    10.1021/jp2032912
  108. Yang, H.; Hankel, M.; Zheng, Y.; Varandas, A.J.C.. "Significant nonadiabatic effects in the C + CH reaction dynamics". Journal of Chemical Physics 135 2 (2011): http://www.scopus.com/inward/record.url?eid=2-s2.0-79960542646&partnerID=MN8TOARS.
    10.1063/1.3599477
  109. Varandas, A.J.C.. "18th european conference on dynamics of molecular systems". Physica Scripta 84 2 (2011): http://www.scopus.com/inward/record.url?eid=2-s2.0-80051678022&partnerID=MN8TOARS.
    10.1088/0031-8949/84/02/028101
  110. Hankel, M.; Smith, S.C.; Varandas, A.J.C.. "Quantum calculations for the S(1D)+H2 reaction employing the ground adiabatic electronic state". Physica Scripta 84 2 (2011): http://www.scopus.com/inward/record.url?eid=2-s2.0-80051703433&partnerID=MN8TOARS.
    10.1088/0031-8949/84/02/028102
  111. Hankel, M.; Smith, S.C.; Varandas, A.J.C.. "Anatomy of the S( 1D) + H 2 reaction: The dynamics on two new potential energy surfaces from quantum dynamics calculations". Physical Chemistry Chemical Physics 13 30 (2011): 13645-13655. http://www.scopus.com/inward/record.url?eid=2-s2.0-79960953754&partnerID=MN8TOARS.
    10.1039/c1cp20127a
  112. Varandas, A.J.C.. "On the stability of the elusive HO3 radical". Physical Chemistry Chemical Physics 13 34 (2011): 15619-15623. http://www.scopus.com/inward/record.url?eid=2-s2.0-80052136727&partnerID=MN8TOARS.
    10.1039/c1cp20791a
  113. Varandas, A.J.C.. "Erratum: Accurate ab initio potential energy curves for the classic Li-F ionic-covalent interaction by extrapolation to the complete basis set limit and modeling of the nonadiabatic coupling (Journal of Chemical Physics (2009) 131 (124128))". Journal of Chemical Physics 135 11 (2011): http://www.scopus.com/inward/record.url?eid=2-s2.0-80053193862&partnerID=MN8TOARS.
    10.1063/1.3641404
  114. Lara, M.; Jambrina, P.G.; Varandas, A.J.C.; Launay, J.-M.; Aoiz, F.J.. "On the role of dynamical barriers in barrierless reactions at low energies: S(1D) H2". Journal of Chemical Physics 135 13 (2011): http://www.scopus.com/inward/record.url?eid=2-s2.0-80054712872&partnerID=MN8TOARS.
    10.1063/1.3644337
  115. Rodrigues, S.P.J.; Fontes, A.C.G.; Li, Y.Q.; Varandas, A.J.C.. "Refining to near spectroscopic accuracy the double many-body expansion potential energy surface for ground-state NH2". Chemical Physics Letters 516 1-3 (2011): 17-22. http://www.scopus.com/inward/record.url?eid=2-s2.0-80255127350&partnerID=MN8TOARS.
    10.1016/j.cplett.2011.09.050
  116. Sarkar, B.; Varandas, A.J.C.. "A study of the geometrical phase effect on scattering processes: Validity of the extended-Longuet-Higgins formalism for a four-fold Jahn-Teller type model system". Chemical Physics 389 1-3 (2011): 81-87. http://www.scopus.com/inward/record.url?eid=2-s2.0-80955158467&partnerID=MN8TOARS.
    10.1016/j.chemphys.2011.08.008
  117. Mondal, T.; Varandas, A.J.C.. "The Jahn-Teller effect in the triply degenerate electronic state of methane radical cation". Journal of Chemical Physics 135 17 (2011): http://www.scopus.com/inward/record.url?eid=2-s2.0-80855128918&partnerID=MN8TOARS.
    10.1063/1.3658641
  118. Galvão, B.R.L.; Varandas, A.J.C.. "Ab initio based double-sheeted DMBE potential energy surface for N 3( 2 A ¿) and exploratory dynamics calculations". Journal of Physical Chemistry A 115 44 (2011): 12390-12398. http://www.scopus.com/inward/record.url?eid=2-s2.0-80455168664&partnerID=MN8TOARS.
    10.1021/jp2073396
  119. Mota, V.C.; Caridade, P.J.S.B.; Varandas, A.J.C.. "Toward the modeling of the NO2(2A¿) manifold". International Journal of Quantum Chemistry 111 14 (2011): 3776-3785. http://www.scopus.com/inward/record.url?eid=2-s2.0-80052080207&partnerID=MN8TOARS.
    10.1002/qua.22907
  120. Varandas, A.J.C.. "Helium-fullerene pair interactions: An ab initio study by perturbation theory and coupled cluster methods". International Journal of Quantum Chemistry 111 2 (2011): 416-429. http://www.scopus.com/inward/record.url?eid=2-s2.0-78649696101&partnerID=MN8TOARS.
    10.1002/qua.22749
  121. Varandas, A.J.C.. "Erratum: Extrapolation to the complete basis set limit without counterpoise. The pair potential of helium revisited (The Journal of Physical Chemistry A (2010) 114 (8505-8516) DOI: 10.1021/jp908835v)". Journal of Physical Chemistry A 115 12 (2011): http://www.scopus.com/inward/record.url?eid=2-s2.0-79953030349&partnerID=MN8TOARS.
    10.1021/jp201221f
  122. Varandas, A.J.C.; Viegas, L.P.. "The HO 2 + O 3 reaction: Current status and prospective work". Computational and Theoretical Chemistry 965 2-3 (2011): 291-297. http://www.scopus.com/inward/record.url?eid=2-s2.0-84855162079&partnerID=MN8TOARS.
    10.1016/j.comptc.2010.09.010
  123. Varandas, A.J.C.; Sarkar, B.. "Generalized Born-Oppenheimer treatment of Jahn-Teller systems in Hilbert spaces of arbitrary dimension: Theory and application to a three-state model potential". Physical Chemistry Chemical Physics 13 18 (2011): 8131-8135. http://www.scopus.com/inward/record.url?eid=2-s2.0-79955421200&partnerID=MN8TOARS.
    10.1039/c0cp02598d
  124. Varandas, A.J.C.. "Is HO3 minimum cis or trans? An analytic full-dimensional ab initio isomerization path". Physical Chemistry Chemical Physics 13 20 (2011): 9796-9811. http://www.scopus.com/inward/record.url?eid=2-s2.0-79955621104&partnerID=MN8TOARS.
    10.1039/c1cp20221a
  125. Li, Y.Q.; Varandas, A.J.C.. "Ab-initio-based global double many-body expansion potential energy surface for the electronic ground state of the ammonia molecule". Journal of Physical Chemistry A 114 24 (2010): 6669-6680. http://www.scopus.com/inward/record.url?eid=2-s2.0-78049273801&partnerID=MN8TOARS.
    10.1021/jp1019685
  126. Han, B.; Yang, H.; Zheng, Y.; Varandas, A.J.C.. "Quasi-classical trajectory and quantum mechanics study of the reaction H(2S) + NH ¿ N(4S) + H2". Chemical Physics Letters 493 4-6 (2010): 225-228. http://www.scopus.com/inward/record.url?eid=2-s2.0-77954218608&partnerID=MN8TOARS.
    10.1016/j.cplett.2010.05.049
  127. Varandas, A.J.C.. "Spin-component-scaling second-order Møller-Plesset theory and its variants for economical correlation energies: Unified theoretical interpretation and use for quartet N3". Journal of Chemical Physics 133 6 (2010): http://www.scopus.com/inward/record.url?eid=2-s2.0-77955722739&partnerID=MN8TOARS.
    10.1063/1.3465551
  128. Varandas, A.J.C.. "Extrapolation to the complete basis set limit without counterpoise. the pair potential of helium revisited". Journal of Physical Chemistry A 114 33 (2010): 8505-8516. http://www.scopus.com/inward/record.url?eid=2-s2.0-77955750072&partnerID=MN8TOARS.
    10.1021/jp908835v
  129. Yang, H.; Hankel, M.; Varandas, A.; Han, K.. "Nonadiabatic quantum dynamics calculations for the N + NH ¿ N 2 + H reaction". Physical Chemistry Chemical Physics 12 33 (2010): 9619-9623. http://www.scopus.com/inward/record.url?eid=2-s2.0-77955875380&partnerID=MN8TOARS.
    10.1039/c003930f
  130. Viegas, L.P.; Branco, A.; Varandas, A.J.C.. "How well can Kohn-Sham DFT describe the HO2 + O3 reaction?". Journal of Chemical Theory and Computation 6 9 (2010): 2751-2761. http://www.scopus.com/inward/record.url?eid=2-s2.0-77956584731&partnerID=MN8TOARS.
    10.1021/ct100364x
  131. Li, Y.Q.; Varandas, A.J.C.. "Accurate potential energy surface for the 12A' state of NH2: Scaling of external correlation versus extrapolation to the complete basis set limit". Journal of Physical Chemistry A 114 36 (2010): 9644-9654. http://www.scopus.com/inward/record.url?eid=2-s2.0-79952269444&partnerID=MN8TOARS.
    10.1021/jp100273r
  132. Yang, H.; Varandas, A.J.C.. "Adiabatic quantum dynamics calculations of the rate constant for the N + NH ¿ N2 + H reaction". Chemical Physics Letters 497 4-6 (2010): 159-162. http://www.scopus.com/inward/record.url?eid=2-s2.0-77956475948&partnerID=MN8TOARS.
    10.1016/j.cplett.2010.08.005
  133. Zhang, L.; Luo, P.; Zeng, R.; Caridade, P.J.S.B.; Varandas, A.J.C.. "Dynamics study of the atmospheric reaction involving vibrationally excited O3 with OH". Physical Chemistry Chemical Physics 12 37 (2010): 11362-11370. http://www.scopus.com/inward/record.url?eid=2-s2.0-77956545089&partnerID=MN8TOARS.
    10.1039/b927542h
  134. Poveda, L.A.; Varandas, A.J.C.. "Ab initio study of hydrazinyl radical: Toward a DMBE potential energy surface". Journal of Physical Chemistry A 114 43 (2010): 11663-11669. http://www.scopus.com/inward/record.url?eid=2-s2.0-78049515164&partnerID=MN8TOARS.
    10.1021/jp102841f
  135. Joseph, S.; Varandas, A.J.C.. "Accurate MRCI and CC study of the most relevant stationary points and other topographical attributes for the ground-state C2H2 potential energy surface". Journal of Physical Chemistry A 114 50 (2010): 13277-13287. http://www.scopus.com/inward/record.url?eid=2-s2.0-78650377366&partnerID=MN8TOARS.
    10.1021/jp109830s
  136. Viegas, L.P.; Varandas, A.J.C.. "HO2 + O3 reaction: Ab Initio Study and Implications in atmospheric chemistry". Journal of Chemical Theory and Computation 6 2 (2010): 412-420. http://www.scopus.com/inward/record.url?eid=2-s2.0-77950100471&partnerID=MN8TOARS.
    10.1021/ct900370q
  137. Joseph, S.; Varandas, A.J.C.. "Ab initio based DMBE potential energy surface for the ground electronic state of the C2H molecule". Journal of Physical Chemistry A 114 7 (2010): 2655-2664. http://www.scopus.com/inward/record.url?eid=2-s2.0-77249099502&partnerID=MN8TOARS.
    10.1021/jp910269w
  138. Varandas, A.J.C.. "Geometrical phase effect in Jahn-Teller systems: Twofold electronic degeneracies and beyond". Chemical Physics Letters 487 1-3 (2010): 139-146. http://www.scopus.com/inward/record.url?eid=2-s2.0-76049106290&partnerID=MN8TOARS.
    10.1016/j.cplett.2010.01.032
  139. Caridade, P.J.S.B.; Galvão, B.R.L.; Varandas, A.J.C.. "Quasiclassical trajectory study of atom-exchange and vibrational relaxation processes in collisions of atomic and molecular nitrogen". Journal of Physical Chemistry A 114 19 (2010): 6063-6070. http://www.scopus.com/inward/record.url?eid=2-s2.0-77952340970&partnerID=MN8TOARS.
    10.1021/jp101681m
  140. Varandas, A.J.C.. "Møller-plesset perturbation energies and distances for HeC 20 extrapolated to the complete basis set limit". Journal of Computational Chemistry 30 3 (2009): 379-388. http://www.scopus.com/inward/record.url?eid=2-s2.0-59849084169&partnerID=MN8TOARS.
    10.1002/jcc.21063
  141. Chu, T.-S.; Varandas, A.J.C.; Han, K.-L.. "Nonadiabatic effects in D+ + H2 and H+ + D2". Chemical Physics Letters 471 4-6 (2009): 222-228. http://www.scopus.com/inward/record.url?eid=2-s2.0-62249196018&partnerID=MN8TOARS.
    10.1016/j.cplett.2009.02.049
  142. Varandas, A.J.C.. "A simple, yet reliable, direct diabatization scheme. The 1 Sg + states of C2". Chemical Physics Letters 471 4-6 (2009): 315-321. http://www.scopus.com/inward/record.url?eid=2-s2.0-62249174386&partnerID=MN8TOARS.
    10.1016/j.cplett.2009.02.028
  143. Song, Y.Z.; Varandas, A.J.C.. "Accurate ab initio double many-body expansion potential energy surface for ground-state H2S by extrapolation to the complete basis set limit". Journal of Chemical Physics 130 13 (2009): http://www.scopus.com/inward/record.url?eid=2-s2.0-64549102943&partnerID=MN8TOARS.
    10.1063/1.3103268
  144. Ballester, M.Y.; Varandas, A.J.C.. "Theoretical study of the O + HSO reaction". International Journal of Chemical Kinetics 41 7 (2009): 455-462. http://www.scopus.com/inward/record.url?eid=2-s2.0-68049139062&partnerID=MN8TOARS.
    10.1002/kin.20418
  145. Poveda, L.A.; Biczysko, M.; Varandas, A.J.C.. "Accurate ab initio based DMBE potential energy surface for the ground electronic state of N2 H2". Journal of Chemical Physics 131 4 (2009): http://www.scopus.com/inward/record.url?eid=2-s2.0-68249112026&partnerID=MN8TOARS.
    10.1063/1.3176512
  146. Song, Y.Z.; Caridade, P.J.S.B.; Varandas, A.J.C.. "Potential energy surface for ground-state H2S via scaling of the external correlation, comparison with extrapolation to complete basis set limit, and use in reaction dynamics". Journal of Physical Chemistry A 113 32 (2009): 9213-9219. http://www.scopus.com/inward/record.url?eid=2-s2.0-68549123398&partnerID=MN8TOARS.
    10.1021/jp903790h
  147. Mota, V.C.; Caridade, P.J.S.B.; Varandas, A.J.C.. "Diabatic electronic manifold of hn2(2a') and n + nh reaction dynamics on its lowest adiabat". Journal of Theoretical and Computational Chemistry 8 5 (2009): 849-859. http://www.scopus.com/inward/record.url?eid=2-s2.0-70449568485&partnerID=MN8TOARS.
    10.1142/S0219633609005076
  148. Varandas, A.J.C.. "Accurate ab initio potential energy curves for the classic Li-F ionic-covalent interaction by extrapolation to the complete basis set limit and modeling of the radial nonadiabatic coupling". Journal of Chemical Physics 131 12 (2009): http://www.scopus.com/inward/record.url?eid=2-s2.0-70349624940&partnerID=MN8TOARS.
    10.1063/1.3237028
  149. Joseph, S.; Varandas, A.J.C.. "Erratum: Accurate double many body expansion potential energy surface for the lowest singlet state of methylene (Journal of Physical Chemistry A (2009) 113A (4175))". Journal of Physical Chemistry A 113 49 (2009): http://www.scopus.com/inward/record.url?eid=2-s2.0-72449132336&partnerID=MN8TOARS.
    10.1021/jp910270q
  150. Galvão, B.R.L.; Varandas, A.J.C.. "Accurate double many-body expansion potential energy surface for N 3(4A¿)from correlation scaled ab initio energies with extrapolation to the complete basis set limit". Journal of Physical Chemistry A 113 52 (2009): 14424-14430. http://www.scopus.com/inward/record.url?eid=2-s2.0-73949084402&partnerID=MN8TOARS.
    10.1021/jp903719h
  151. Mota, Vinícius C.; Varandas, António J. C.. "HN2(2A‘) Electronic Manifold. II. Ab Initio Based Double-Sheeted DMBE Potential Energy Surface via a Global Diabatization Angle". (2008): http://hdl.handle.net/10316/10416.
  152. Zhang, Lei; Luo, Pingya; Huang, Zhiyu; Chen, Hong; Varandas, António J. C.. "Vibrational Relaxation of Highly Vibrationally Excited O3 in Collisions with OH". (2008): http://hdl.handle.net/10316/10254.
  153. Piecuch, Piotr; Wloch, Marta; Varandas, António J. C.. "Application of renormalized coupled-cluster methods to potential function of water". (2008): http://hdl.handle.net/10316/7776.
  154. Varandas, A.J.C.. "Extrapolation to the complete-basis-set limit and the implications of avoided crossings: The X1 sg +, B 1¿g, and B'1 s g + states of C2". Journal of Chemical Physics 129 23 (2008): http://www.scopus.com/inward/record.url?eid=2-s2.0-57849098090&partnerID=MN8TOARS.
    10.1063/1.3036115
  155. Caridade, P.J.S.B.; Mota, V.C.; Mohallem, J.R.; Varandas, A.J.C.. "A theoretical study of rate coefficients for the O + NO vibrational relaxation". Journal of Physical Chemistry A 112 5 (2008): 960-965. http://www.scopus.com/inward/record.url?eid=2-s2.0-39649119312&partnerID=MN8TOARS.
    10.1021/jp075419r
  156. Varandas, A.J.C.. "Generalized uniform singlet- and triplet-pair extrapolation of the correlation energy to the one electron basis set limit". Journal of Physical Chemistry A 112 8 (2008): 1841-1850. http://www.scopus.com/inward/record.url?eid=2-s2.0-40449086276&partnerID=MN8TOARS.
    10.1021/jp710477t
  157. Viegas, L.P.; Varandas, A.J.C.. "Geometric phase effect in the vibrational states of triplet H3+". Physical Review A - Atomic, Molecular, and Optical Physics 77 3 (2008): http://www.scopus.com/inward/record.url?eid=2-s2.0-40849140814&partnerID=MN8TOARS.
    10.1103/PhysRevA.77.032505
  158. Varandas, A.J.C.. "Can extrapolation to the basis set limit be an alternative to the counterpoise correction? A study on the helium dimer". Theoretical Chemistry Accounts 119 5-6 (2008): 511-521. http://www.scopus.com/inward/record.url?eid=2-s2.0-43349093475&partnerID=MN8TOARS.
    10.1007/s00214-008-0419-6
  159. Mota, V.C.; Varandas, A.J.C.. "HN2(2A') electronic manifold. II. Ab initio based double-sheeted DMBE potential energy surface via a global diabatization angle". Journal of Physical Chemistry A 112 16 (2008): 3768-3786. http://www.scopus.com/inward/record.url?eid=2-s2.0-46749096304&partnerID=MN8TOARS.
    10.1021/jp710610d
  160. Piecuch, P.; Wloch, M.; Varandas, A.J.C.. "Application of renormalized coupled-cluster methods to potential function of water". Theoretical Chemistry Accounts 120 1-3 (2008): 59-78. http://www.scopus.com/inward/record.url?eid=2-s2.0-43549086852&partnerID=MN8TOARS.
    10.1007/s00214-007-0297-3
  161. Ferreira, T.M.; Alijah, A.; Varandas, A.J.C.. "Hyperspherical nuclear motion of H3+ and D3+ in the electronic triplet state, a u+3". Journal of Chemical Physics 128 5 (2008): http://www.scopus.com/inward/record.url?eid=2-s2.0-42649092095&partnerID=MN8TOARS.
    10.1063/1.2827479
  162. Juanes-Marcos, J.C.; Varandas, A.J.C.; Althorpe, S.C.. "Geometric phase effects in resonance-mediated scattering: H+ H2+ on its lowest triplet electronic state". Journal of Chemical Physics 128 21 (2008): http://www.scopus.com/inward/record.url?eid=2-s2.0-44849103684&partnerID=MN8TOARS.
    10.1063/1.2936829
  163. Song, Y.Z.; Kinal, A.; Caridade, P.J.S.B.; Varandas, A.J.C.; Piecuch, P.. "A comparison of single-reference coupled-cluster and multi-reference configuration interaction methods for representative cuts of the H2 S (1 A') potential energy surface". Journal of Molecular Structure: THEOCHEM 859 1-3 (2008): 22-29. http://www.scopus.com/inward/record.url?eid=2-s2.0-43949141732&partnerID=MN8TOARS.
    10.1016/j.theochem.2008.02.028
  164. Alijah, A.; Varandas, A.J.C.. "H4+: What do we know about it?". Journal of Chemical Physics 129 3 (2008): http://www.scopus.com/inward/record.url?eid=2-s2.0-47849087754&partnerID=MN8TOARS.
    10.1063/1.2953571
  165. Zhang, L.; Luo, P.; Huang, Z.; Chen, H.; Varandas, A.J.C.. "Vibrational relaxation of highly vibrationally excited O3 in collisions with OH". Journal of Physical Chemistry A 112 31 (2008): 7238-7243. http://www.scopus.com/inward/record.url?eid=2-s2.0-49649122277&partnerID=MN8TOARS.
    10.1021/jp803686j
  166. Galvão, B.R.L.; Rodrigues, S.P.J.; Varandas, A.J.C.. "Energy-switching potential energy surface for the water molecule revisited: A highly accurate singled-sheeted form". Journal of Chemical Physics 129 4 (2008): http://www.scopus.com/inward/record.url?eid=2-s2.0-49149106415&partnerID=MN8TOARS.
    10.1063/1.2953580
  167. Ballester, M.Y.; Varandas, A.J.C.. "Dynamics and kinetics of the S + HO2 reaction: A theoretical study". International Journal of Chemical Kinetics 40 9 (2008): 533-540. http://www.scopus.com/inward/record.url?eid=2-s2.0-49549107304&partnerID=MN8TOARS.
    10.1002/kin.20340
  168. Varandas, A.J.C.. "An ab initio study of the interaction between He and C36 with extrapolation to the one electron basis set limit". Chemical Physics Letters 463 1-3 (2008): 225-229. http://www.scopus.com/inward/record.url?eid=2-s2.0-51349119505&partnerID=MN8TOARS.
    10.1016/j.cplett.2008.07.014
  169. Junqueira, G.M.A.; Varandas, A.J.C.. "Extrapolating to the one-electron basis set limit in polarizability calculations". Journal of Physical Chemistry A 112 41 (2008): 10413-10419. http://www.scopus.com/inward/record.url?eid=2-s2.0-55149105289&partnerID=MN8TOARS.
    10.1021/jp8035988
  170. Ju, Li-Ping; Han, Ke-Li; Varandas, António J. C.. "Variational transition-state theory study of the atmospheric reaction OH + O3 ¿ HO2+ O 2". (2007): http://hdl.handle.net/10316/8266.
  171. Mota, Vinícius C.; Varandas, António J. C.. "HN2(2A‘) Electronic Manifold. I. A Global ab Initio Study of First Two States". (2007): http://hdl.handle.net/10316/10415.
  172. Ballester, M.Y.; Varandas, A.J.C.. "Theoretical study of the reaction OH + SO ¿ H + SO2". Chemical Physics Letters 433 4-6 (2007): 279-285. http://www.scopus.com/inward/record.url?eid=2-s2.0-33845587818&partnerID=MN8TOARS.
    10.1016/j.cplett.2006.11.074
  173. Caridade, P.J.S.B.; Poveda, L.A.; Rodrigues, S.P.J.; Varandas, A.J.C.. "Recalibrated double many-body expansion potential energy surface and dynamics calculations for HN2". Journal of Physical Chemistry A 111 7 (2007): 1172-1178. http://www.scopus.com/inward/record.url?eid=2-s2.0-33847763247&partnerID=MN8TOARS.
    10.1021/jp066898h
  174. Viegas, L.P.; Alijah, A.; Varandas, A.J.C.. "Accurate ab initio based multisheeted double many-body expansion potential energy surface for the three lowest electronic singlet states of H 3 +". Journal of Chemical Physics 126 7 (2007): http://www.scopus.com/inward/record.url?eid=2-s2.0-33847190652&partnerID=MN8TOARS.
    10.1063/1.2566770
  175. Ju, L.-P.; Han, K.-L.; Varandas, A.J.C.. "Variational transition-state theory study of the atmospheric reaction OH + O3 ¿ HO2 + O2". International Journal of Chemical Kinetics 39 3 (2007): 148-153. http://www.scopus.com/inward/record.url?eid=2-s2.0-33847757155&partnerID=MN8TOARS.
    10.1002/kin.20226
  176. Qi, V.; Han, K.-L.; Varandas, A.J.C.. "Direct dynamics simulation of reaction between F2 and ethylene". Chinese Journal of Chemical Physics 20 2 (2007): http://www.scopus.com/inward/record.url?eid=2-s2.0-34250753846&partnerID=MN8TOARS.
    10.1360/cjcp2007.20(2).109.4
  177. Varandas, A.J.C.. "Trajectory binning scheme and non-active treatment of zero-point energy leakage in quasi-classical dynamics". Chemical Physics Letters 439 4-6 (2007): 386-392. http://www.scopus.com/inward/record.url?eid=2-s2.0-34247328976&partnerID=MN8TOARS.
    10.1016/j.cplett.2007.03.090
  178. Ballester, M.Y.; Caridade, P.J.S.B.; Varandas, A.J.C.. "Dynamics and kinetics of the H + SO2 reaction: A theoretical study". Chemical Physics Letters 439 4-6 (2007): 301-307. http://www.scopus.com/inward/record.url?eid=2-s2.0-34247323881&partnerID=MN8TOARS.
    10.1016/j.cplett.2007.03.112
  179. Varandas, A.J.C.; Rodrigues, S.P.J.. "Erratum: New double many-body expansion potential energy surface for ground-state HCN from a multiproperty fit to accurate ab initio energies and rovibrational calculations (Journal of Physical Chemistry A (2006) 110A (485))". Journal of Physical Chemistry A 111 22 (2007): http://www.scopus.com/inward/record.url?eid=2-s2.0-34250767641&partnerID=MN8TOARS.
    10.1021/jp073029z
  180. Teixeira, O.B.M.; Marques, J.M.C.; Varandas, A.J.C.. "Kinetics and dynamics of O + OClO reaction in a modified many-body expansion potential energy surface for ClO3". International Journal of Chemical Kinetics 39 7 (2007): 422-430. http://www.scopus.com/inward/record.url?eid=2-s2.0-34250825392&partnerID=MN8TOARS.
    10.1002/kin.20257
  181. Batista, V.M.O.; Rodrigues, S.P.J.; Varandas, A.J.C.. "Ground and lowest excited state potential energy curves of CO revisited". Asian Journal of Spectroscopy 11 3-4 (2007): 133-142. http://www.scopus.com/inward/record.url?eid=2-s2.0-34547192231&partnerID=MN8TOARS.
  182. Varandas, A.J.C.. "Extrapolating to the one-electron basis-set limit in electronic structure calculations". Journal of Chemical Physics 126 24 (2007): http://www.scopus.com/inward/record.url?eid=2-s2.0-34547374567&partnerID=MN8TOARS.
    10.1063/1.2741259
  183. Varandas, A.J.C.. "Accurate global ab initio potentials at low-cost by correlation scaling and extrapolation to the one-electron basis set limit". Chemical Physics Letters 443 4-6 (2007): 398-407. http://www.scopus.com/inward/record.url?eid=2-s2.0-34447627176&partnerID=MN8TOARS.
    10.1016/j.cplett.2007.06.061
  184. Chu, T.S.; Duan, Y.B.; Yuan, S.P.; Varandas, A.J.C.. "Accurate quantum wave packet study of the N(2D) + D2 reaction". Chemical Physics Letters 444 4-6 (2007): 351-354. http://www.scopus.com/inward/record.url?eid=2-s2.0-34547750397&partnerID=MN8TOARS.
    10.1016/j.cplett.2007.07.057
  185. Varandas, A.J.C.. "Accurate ab initio-based molecular potentials: From extrapolation methods to global modelling". Physica Scripta 76 3 (2007): http://www.scopus.com/inward/record.url?eid=2-s2.0-34548751802&partnerID=MN8TOARS.
    10.1088/0031-8949/76/3/N04
  186. Varandas, A.J.C.. "Accurate ab initio potentials at low cost via correlation scaling and extrapolation: Application to CO (A ¿1)". Journal of Chemical Physics 127 11 (2007): http://www.scopus.com/inward/record.url?eid=2-s2.0-34748878794&partnerID=MN8TOARS.
    10.1063/1.2768356
  187. Mota, V.C.; Varandas, A.J.C.. "HN2(2A') electronic manifold. I. A global ab initio study of first two states". Journal of Physical Chemistry A 111 41 (2007): 10191-10195. http://www.scopus.com/inward/record.url?eid=2-s2.0-35948987538&partnerID=MN8TOARS.
    10.1021/jp070267l
  188. Zhang, Lei; Luo, Pingya; Huang, Zhiyu; Varandas, António J. C.. "Dynamics Study of the OH + O3 Atmospheric Reaction with Both Reactants Vibrationally Excited". (2006): http://hdl.handle.net/10316/10355.
  189. Alijah, Alexander; Varandas, António J. C.. "Ro-Vibrational States of Triplet H2D". (2006): http://hdl.handle.net/10316/10267.
  190. Chu, Tian-Shu; Han, Ke-Li; Varandas, António J. C.. "A Quantum Wave Packet Dynamics Study of the N(2D) + H2 Reaction". (2006): http://hdl.handle.net/10316/12867.
  191. Zhang, L.; Luo, P.; Huang, Z.; Varandas, A.J.C.. "Dynamics study of the OH + O3 atmospheric reaction with both reactants vibrationally excited". Journal of Physical Chemistry A 110 51 (2006): 13836-13842. http://www.scopus.com/inward/record.url?eid=2-s2.0-33846388496&partnerID=MN8TOARS.
    10.1021/jp066273j
  192. Varandas, A.J.C.; Rodrigues, S.P.J.. "New double many-body expansion potential energy surface for ground-state HCN from a multiproperty fit to accurate ab initio energies and rovibrational calculations". Journal of Physical Chemistry A 110 2 (2006): 485-493. http://www.scopus.com/inward/record.url?eid=2-s2.0-31544444982&partnerID=MN8TOARS.
    10.1021/jp051434p
  193. Chu, T.-S.; Han, K.-L.; Varandas, A.J.C.. "A quantum wave packet dynamics study of the N(2D) + H 2 reaction". Journal of Physical Chemistry A 110 4 (2006): 1666-1671. http://www.scopus.com/inward/record.url?eid=2-s2.0-32544445441&partnerID=MN8TOARS.
    10.1021/jp054572n
  194. Chen, X.; Zhang, X.; Han, K.; Varandas, A.J.C.. "Ab initio study of the H + ClONO2 reaction". Chemical Physics Letters 421 4-6 (2006): 453-459. http://www.scopus.com/inward/record.url?eid=2-s2.0-33645849825&partnerID=MN8TOARS.
    10.1016/j.cplett.2005.12.103
  195. Varandas, A.J.C.; Chu, T.-S.; Han, K.-L.; Caridade, P.J.S.B.. "Accurate rate constant and quantum effects for N(2D) + H2 reaction". Chemical Physics Letters 421 4-6 (2006): 415-420. http://www.scopus.com/inward/record.url?eid=2-s2.0-33645842490&partnerID=MN8TOARS.
    10.1016/j.cplett.2006.01.073
  196. Alijah, A.; Varandas, A.J.C.. "Ro-vibrational states of triplet H2D+". Journal of Physical Chemistry A 110 16 (2006): 5499-5503. http://www.scopus.com/inward/record.url?eid=2-s2.0-33646387175&partnerID=MN8TOARS.
    10.1021/jp0565709
  197. Biczysko, M.; Poveda, L.A.; Varandas, A.J.C.. "Accurate MRCI study of ground-state N2H2 potential energy surface". Chemical Physics Letters 424 1-3 (2006): 46-53. http://www.scopus.com/inward/record.url?eid=2-s2.0-33646823969&partnerID=MN8TOARS.
    10.1016/j.cplett.2006.04.073
  198. Varandas, A.J.C.; Rodrigues, S.P.J.; Batista, V.M.O.. "Direct fit of extended Hartree-Fock approximate correlation energy model to spectroscopic data". Chemical Physics Letters 424 4-6 (2006): 425-431. http://www.scopus.com/inward/record.url?eid=2-s2.0-33744914091&partnerID=MN8TOARS.
    10.1016/j.cplett.2006.04.084
  199. Varandas, A.J.C.; Caridade, P.J.S.B.; Zhang, J.Z.H.; Cui, Q.; Han, K.L.. "Dynamics of X+CH 4 (X=H, O, Cl) reactions: How reliable is transition state theory for fine-tuning potential energy surfaces?". Journal of Chemical Physics 125 6 (2006): http://www.scopus.com/inward/record.url?eid=2-s2.0-33747241977&partnerID=MN8TOARS.
    10.1063/1.2217953
  200. Varandas, A.J.C.; Poveda, L.A.. "Accurate DMBE potential energy surface for the N(2D) + H 2(1¿g +) reaction using an improved switching function formalism". Theoretical Chemistry Accounts 116 4-5 (2006): 404-419. http://www.scopus.com/inward/record.url?eid=2-s2.0-33747812536&partnerID=MN8TOARS.
    10.1007/s00214-006-0092-6
  201. Hellman, A.; Baerends, E.J.; Biczysko, M.; Bligaard, T.; Christensen, C.H.; Clary, D.C.; Dahl, S.; et al. "Predicting catalysis: Understanding ammonia synthesis from first-principles calculations". Journal of Physical Chemistry B 110 36 (2006): 17719-17735. http://www.scopus.com/inward/record.url?eid=2-s2.0-33749684149&partnerID=MN8TOARS.
    10.1021/jp056982h
  202. Lu, R.-F.; Chu, T.-S.; Zhang, Y.; Han, K.-L.; Varandas, A.J.C.; Zhang, J.Z.H.. "Nonadiabatic effects in the H+ D2 reaction". Journal of Chemical Physics 125 13 (2006): http://www.scopus.com/inward/record.url?eid=2-s2.0-33749473651&partnerID=MN8TOARS.
    10.1063/1.2202826
  203. Varandas, A.J.C.; Piecuch, P.. "Extrapolating potential energy surfaces by scaling electron correlation at a single geometry". Chemical Physics Letters 430 4-6 (2006): 448-453. http://www.scopus.com/inward/record.url?eid=2-s2.0-33749558151&partnerID=MN8TOARS.
    10.1016/j.cplett.2006.09.021
  204. Alijah, A.; Varandas, A.J.C.. "H3 + in the electronic triplet state: Current status". Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 364 1848 (2006): 2889-2901. http://www.scopus.com/inward/record.url?eid=2-s2.0-33751422764&partnerID=MN8TOARS.
    10.1098/rsta.2006.1882
  205. Varandas, António J. C.; Alijah, Alexander; Cernei, Mihail. "A novel accurate representation of a double-valued potential energy surface by the DMBE method. Application to triplet H3+(a3E')". (2005): http://hdl.handle.net/10316/5112.
  206. Varandas, A.J.C.; Alijah, A.; Cernei, M.. "A novel accurate representation of a double-valued potential energy surface by the DMBE method. Application to triplet H3 +(a 3E')". Chemical Physics 308 3 SPEC.ISS (2005): 285-895. http://www.scopus.com/inward/record.url?eid=2-s2.0-8544265311&partnerID=MN8TOARS.
    10.1016/j.chemphys.2004.03.023
  207. Varandas, A.J.C.; Zhang, L.. "Vibrational relaxation of highly excited HO2 in collisions with O2". Chemical Physics Letters 402 4-6 (2005): 399-407. http://www.scopus.com/inward/record.url?eid=2-s2.0-12344279276&partnerID=MN8TOARS.
    10.1016/j.cplett.2004.12.074
  208. Varandas, A.J.C.. "What are the implications of nonequilibrium in the O + OH and O + HO 2 reactions?". ChemPhysChem 6 3 (2005): 453-465. http://www.scopus.com/inward/record.url?eid=2-s2.0-16444373015&partnerID=MN8TOARS.
    10.1002/cphc.200400335
  209. Caridade, P.J.S.B.; Rodrigues, S.P.J.; Sousa, F.; Varandas, A.J.C.. "Unimolecular and bimolecular calculations for HN2". Journal of Physical Chemistry A 109 10 (2005): 2356-2363. http://www.scopus.com/inward/record.url?eid=2-s2.0-15944364111&partnerID=MN8TOARS.
    10.1021/jp045102g
  210. Smith, G.P.; Copeland, R.A.; Varandas, A.J.C.. "Comment on "are vibrationally excited molecules a clue for the O 3 deficit problem and HO x dilemma in the middle atmosphere?"". Journal of Physical Chemistry A 109 11 (2005): 2698-2702. http://www.scopus.com/inward/record.url?eid=2-s2.0-16244394032&partnerID=MN8TOARS.
    10.1021/jp0405613
  211. Viegas, L.P.; Alijah, A.; Varandas, A.J.C.. "Symmetry analysis of the vibronic states in the upper conical potential (23A') of triplet H3 +". Journal of Physical Chemistry A 109 15 (2005): 3307-3310. http://www.scopus.com/inward/record.url?eid=2-s2.0-18144400621&partnerID=MN8TOARS.
    10.1021/jp0448301
  212. Ballester, M.Y.; Varandas, A.J.C.. "Double many-body expansion potential energy surface for ground state HSO2". Physical Chemistry Chemical Physics 7 11 (2005): 2305-2317. http://www.scopus.com/inward/record.url?eid=2-s2.0-20744441976&partnerID=MN8TOARS.
    10.1039/b500990a
  213. Poveda, L.A.; Varandas, A.J.C.. "Repulsive double many-body expansion potential energy surface for the reactions N(4S) + H2 ¿ NH(X3S -) + H from accurate ab initio calculations". Physical Chemistry Chemical Physics 7 15 (2005): 2867-2873. http://www.scopus.com/inward/record.url?eid=2-s2.0-23844513757&partnerID=MN8TOARS.
    10.1039/b505590c
  214. Silveira, Dora M.; Caridade, Pedro J. S. B.; Varandas, António J. C.. "Dynamics Study of the O + HO2 Reaction Using Two DMBE Potential Energy Surfaces: The Role of Vibrational Excitation". (2004): http://hdl.handle.net/10316/10405.
  215. Viegas, L.P.; Cernei, M.; Alijah, A.; Varandas, A.J.C.. "Accurate double many-body expansion potential energy surface for triplet H3 +. II. The upper adiabatic sheet (23 A')". Journal of Chemical Physics 120 1 (2004): 253-259. http://www.scopus.com/inward/record.url?eid=2-s2.0-0942277687&partnerID=MN8TOARS.
    10.1063/1.1630023
  216. Varandas, A.J.C.. "Are vibrationally excited molecules a clue for the "O3 deficit problem" and "HOx dilemma" in the middle atmosphere?". Journal of Physical Chemistry A 108 5 (2004): 758-769. http://www.scopus.com/inward/record.url?eid=2-s2.0-1242265566&partnerID=MN8TOARS.
    10.1021/jp036321p
  217. Varandas, A.J.C.; Zhang, L.. "Dynamics of HO2 + O3 reaction using a test DMBE potential energy surface: Does it occur via oxygen or hydrogen atom abstraction?". Chemical Physics Letters 385 5-6 (2004): 409-416. http://www.scopus.com/inward/record.url?eid=2-s2.0-1242293729&partnerID=MN8TOARS.
    10.1016/j.cplett.2003.12.110
  218. Caridade, P.J.B.S.; Varandas, A.J.C.. "Dynamics Study of the N(4S) + O2 Reaction and Its Reverse". Journal of Physical Chemistry A 108 16 (2004): 3556-3564. http://www.scopus.com/inward/record.url?eid=2-s2.0-2342582123&partnerID=MN8TOARS.
    10.1021/jp037040k
  219. Teixeira, O.B.M.; Marques, J.M.C.; Varandas, A.J.C.. "Dynamics study of ClO + O2 collisions and their role in the chemistry of stratospheric ozone". Physical Chemistry Chemical Physics 6 9 (2004): 2179-2184. http://www.scopus.com/inward/record.url?eid=2-s2.0-2942546643&partnerID=MN8TOARS.
    10.1039/b316403a
  220. Teitelbaum, H.; Caridade, P.J.S.B.; Varandas, A.J.C.. "Calculation of the rate constant for state-selected recombination of H+O2(v) as a function of temperature and pressure". Journal of Chemical Physics 120 22 (2004): 10483-10500. http://www.scopus.com/inward/record.url?eid=2-s2.0-2942694314&partnerID=MN8TOARS.
    10.1063/1.1712765
  221. Varandas, A.J.C.; Xu, Z.R.. "Geometric phase Effect at N-fold electronic degeneracies in Jahn-Teller systems". International Journal of Quantum Chemistry 99 4 (2004): 385-392. http://www.scopus.com/inward/record.url?eid=2-s2.0-4344572242&partnerID=MN8TOARS.
    10.1002/qua.20036
  222. Varandas, A.J.C.. "Reactive and non-reactive vibrational quenching in O + OH collisions". Chemical Physics Letters 396 1-3 (2004): 182-190. http://www.scopus.com/inward/record.url?eid=2-s2.0-7944229028&partnerID=MN8TOARS.
    10.1016/j.cplett.2004.08.023
  223. Silveira, D.M.; Caridade, P.J.S.B.; Varandas, A.J.C.. "Dynamics study of the O + HO2 reaction using two DMBE potential energy surfaces: The role of vibrational excitation". Journal of Physical Chemistry A 108 41 (2004): 8721-8730. http://www.scopus.com/inward/record.url?eid=2-s2.0-7044274614&partnerID=MN8TOARS.
    10.1021/jp049575z
  224. Alijah, A.; Varandas, A.J.C.. "Symmetry properties of rovibronic states of an X3 molecule in an upright conical potential". Physical Review Letters 93 24 (2004): http://www.scopus.com/inward/record.url?eid=2-s2.0-42749104164&partnerID=MN8TOARS.
    10.1103/PhysRevLett.93.243003
  225. Marques,Jorge M. C.; Riganelli,Antonio; Varandas,António J. C.. "O método das trajectórias clássicas: colisões coplanares do tipo A+BC". (2003): http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422003000500024.
  226. Caridade, P.J.S.B.; Llanio-Trujillo, J.L.; Varandas, A.J.C.. "Nascent versus "steady-State" Rovibrational Distributions in the Products of the O(3P) + O3(X~1A) Reaction". Journal of Physical Chemistry A 107 50 (2003): 10926-10932. http://www.scopus.com/inward/record.url?eid=2-s2.0-0347568374&partnerID=MN8TOARS.
    10.1021/jp030756v
  227. Varandas, A.J.C.; Viegas, L.P.. "Cone states of tri-hydrogen isotopomers and criterion for the geometric phase effect". Chemical Physics Letters 367 5-6 (2003): 625-632. http://www.scopus.com/inward/record.url?eid=2-s2.0-0037427732&partnerID=MN8TOARS.
    10.1016/S0009-2614(02)01780-3
  228. Borges Jr., I.; Varandas, A.J.C.; Rocha, A.B.; Bielschowsky, C.E.. "Forbidden transitions in benzene". Journal of Molecular Structure: THEOCHEM 621 1-2 (2003): 99-105. http://www.scopus.com/inward/record.url?eid=2-s2.0-0037415531&partnerID=MN8TOARS.
    10.1016/S0166-1280(02)00537-7
  229. Cernei, M.; Alijah, A.; Varandas, A.J.C.. "Accurate double many-body expansion potential energy surface for triplet H3 +. I. The lowest adiabatic sheet (a3Su +)". Journal of Chemical Physics 118 6 (2003): 2637-2646. http://www.scopus.com/inward/record.url?eid=2-s2.0-0037425872&partnerID=MN8TOARS.
    10.1063/1.1535437
  230. Varandas, A.J.C.. "Steady-state distributions of O2 and OH in the high atmosphere and implications in the ozone chemistry". Journal of Physical Chemistry A 107 19 (2003): 3769-3777. http://www.scopus.com/inward/record.url?eid=2-s2.0-0038728765&partnerID=MN8TOARS.
    10.1021/jp022483u
  231. Rodrigues, S.P.J.; Varandas, A.J.C.. "Dynamics study of the reaction S + O2 ¿ SO + O and its reverse on a single-valued double many-body expansion potential energy surface for ground-state SO2". Journal of Physical Chemistry A 107 28 (2003): 5369-5374. http://www.scopus.com/inward/record.url?eid=2-s2.0-0041340709&partnerID=MN8TOARS.
    10.1021/jp0301305
  232. Varandas, A.J.C.. "A realistic multi-sheeted potential energy surface for NO2( 2A') from the double many-body expansion method and a novel multiple energy-switching scheme". Journal of Chemical Physics 119 5 (2003): 2596-2613. http://www.scopus.com/inward/record.url?eid=2-s2.0-0042012793&partnerID=MN8TOARS.
    10.1063/1.1586911
  233. Marques, J.M.C.; Riganelli, A.; Varandas, A.J.C.. "Classical trajectory method: A+BC coplanar collisions | O método das trajectórias clássicas: Colisões coplanares do tipo A+BC". Quimica Nova 26 5 (2003): 769-778. http://www.scopus.com/inward/record.url?eid=2-s2.0-0141682776&partnerID=MN8TOARS.
  234. Alijah, A.; Viegas, L.P.; Cernei, M.; Varandas, A.J.C.. "Ro-vibrational states of triplet H3 + (a3Su +): The lowest 19 bands". Journal of Molecular Spectroscopy 221 2 (2003): 163-173. http://www.scopus.com/inward/record.url?eid=2-s2.0-0142092460&partnerID=MN8TOARS.
    10.1016/S0022-2852(03)00229-7
  235. Poveda, L.A.; Varandas, A.J.C.. "Accurate single-valued double many-body expansion potential energy surface for ground-state HN2". Journal of Physical Chemistry A 107 39 (2003): 7923-7930. http://www.scopus.com/inward/record.url?eid=2-s2.0-0142103676&partnerID=MN8TOARS.
    10.1021/jp030571o
  236. Ansari, Wazir-ul H.; Varandas, António J. C.. "Six-Dimensional Energy-Switching Potential Energy Surface for HeHCN". (2002): http://hdl.handle.net/10316/10348.
  237. Kryachko, Eugene S.; Varandas, António J. C.. "Existence of strictly diabatic basis sets for the two-state problem". (2002): http://hdl.handle.net/10316/8299.
  238. Prudente, Frederico V.; Varandas, António J. C.. "A Direct Evaluation of the Partition Function and Thermodynamic Data for Water at High Temperatures". (2002): http://hdl.handle.net/10316/10351.
  239. Rodrigues, S.P.J.; Sabín, J.A.; Varandas, A.J.C.. "Single-valued double many-body expansion potential energy surface of ground-state SO2". Journal of Physical Chemistry A 106 3 (2002): 556-562. http://www.scopus.com/inward/record.url?eid=2-s2.0-0037165473&partnerID=MN8TOARS.
    10.1021/jp013482p
  240. Martínez-Núñez, E.; Vázquez, S.A.; Varandas, A.J.C.. "Unimolecular reaction dynamics of hso. Analysis of the influence of different barrier samplings on the product energy distributions". Physical Chemistry Chemical Physics 4 2 (2002): 279-287. http://www.scopus.com/inward/record.url?eid=2-s2.0-0036157995&partnerID=MN8TOARS.
    10.1039/b107511j
  241. Varandas, A.J.C.; Rodrigues, S.P.J.. "A realistic double many-body expansion potential energy surface for SO2(X~1A') from a multiproperty fit to accurate ab initio energies and vibrational levels". Spectrochimica Acta - Part A Molecular and Biomolecular Spectroscopy 58 4 (2002): 629-647. http://www.scopus.com/inward/record.url?eid=2-s2.0-0036008160&partnerID=MN8TOARS.
    10.1016/S1386-1425(01)00661-8
  242. Marques, J.M.C.; Voronin, A.I.; Varandas, A.J.C.. "Li + Li2 dissociation reaction using the self-consistent potential and trajectory surface hopping methods". Journal of Physical Chemistry A 106 15 (2002): 3673-3680. http://www.scopus.com/inward/record.url?eid=2-s2.0-0037129521&partnerID=MN8TOARS.
    10.1021/jp0144395
  243. Fernández-Ramos, A.; Varandas, A.J.C.. "A VTST study of the H + O3 and O + HO2 reactions using a six-dimensional DMBE potential energy surface for ground state HO3". Journal of Physical Chemistry A 106 16 (2002): 4077-4083. http://www.scopus.com/inward/record.url?eid=2-s2.0-0037172176&partnerID=MN8TOARS.
    10.1021/jp014120k
  244. Varandas, A.J.C.; Llanio-Trujillo, J.L.. "On triplet tetraoxygen: Ab initio study along minimum energy path and global modelling". Chemical Physics Letters 356 5-6 (2002): 585-594. http://www.scopus.com/inward/record.url?eid=2-s2.0-0037177520&partnerID=MN8TOARS.
    10.1016/S0009-2614(02)00429-3
  245. Varandas, A.J.C.. "On the "ozone deficit problem": What are Ox and HOx catalytic cycles for ozone depletion hiding?". ChemPhysChem 3 5 (2002): 433-441. http://www.scopus.com/inward/record.url?eid=2-s2.0-0037123409&partnerID=MN8TOARS.
    10.1002/1439-7641(20020517)3:5<433::AID-CPHC433>3.0.CO;2-O
  246. Garrido, J.D.; Caridade, P.J.S.B.; Varandas, A.J.C.. "Dynamics study of the OH + O2 branching atmospheric reaction. 4. Influence of vibrational relaxation in collisions involving highly excited species". Journal of Physical Chemistry A 106 21 (2002): 5314-5322. http://www.scopus.com/inward/record.url?eid=2-s2.0-0037198790&partnerID=MN8TOARS.
    10.1021/jp0203245
  247. Prudente, F.V.; Varandas, A.J.C.. "A direct evaluation of the partition function and thermodynamic data for water at high temperatures". Journal of Physical Chemistry A 106 25 (2002): 6193-6200. http://www.scopus.com/inward/record.url?eid=2-s2.0-0037183027&partnerID=MN8TOARS.
    10.1021/jp020797b
  248. Kryachko, E.S.; Varandas, A.J.C.. "Existence of strictly diabatic basis sets for the two-state problem". International Journal of Quantum Chemistry 89 4 (2002): 255-259. http://www.scopus.com/inward/record.url?eid=2-s2.0-0037026557&partnerID=MN8TOARS.
    10.1002/qua.10297
  249. Ansari, W.-U.H.; Varandas, A.J.C.. "Six-dimensional energy-switching potential energy surface for HeHCN". Journal of Physical Chemistry A 106 40 (2002): 9338-9344. http://www.scopus.com/inward/record.url?eid=2-s2.0-0037058054&partnerID=MN8TOARS.
    10.1021/jp021209x
  250. Caridade, P.J.S.B.; Sabin, J.; Garrido, J.D.; Varandas, A.J.C.. "Dynamics of OH + O2 vibrational relaxation processes". Physical Chemistry Chemical Physics 4 20 (2002): 4959-4969. http://www.scopus.com/inward/record.url?eid=2-s2.0-0036401586&partnerID=MN8TOARS.
    10.1039/b203101a
  251. Varandas, A.J.C.; Xu, Z.R.. "Permutational symmetry and the role of nuclear spin in the vibrational spectra of molecules in doubly degenerate electronic states: The trimers of 2S atoms". Advances in Chemical Physics 124 (2002): 659-741. http://www.scopus.com/inward/record.url?eid=2-s2.0-78751494752&partnerID=MN8TOARS.
  252. Zhang, L.; Varandas, A.J.C.. "Dynamics study of the O2 + HO2 atmospheric reaction with both reactants highly vibrationally excited". Journal of Physical Chemistry A 106 49 (2002): 11911-11916. http://www.scopus.com/inward/record.url?eid=2-s2.0-0037069815&partnerID=MN8TOARS.
    10.1021/jp021595i
  253. Zhang, Lei; Varandas, António J. C.. "Dynamics Study of the O2(v) + HO2 Atmospheric Reaction". (2001): http://hdl.handle.net/10316/10356.
  254. Riganelli, Antonio; Prudente, Frederico V.; Varandas, António J. C.. "On the Rovibrational Partition Function of Molecular Hydrogen at High Temperatures". (2001): http://hdl.handle.net/10316/10411.
  255. Prudente, Frederico V.; Riganelli, Antonio; Varandas, António J. C.. "Calculation of the Rovibrational Partition Function Using Classical Methods with Quantum Corrections". (2001): http://hdl.handle.net/10316/10365.
  256. Xu, Z.R.; Varandas, A.J.C.. "Nuclear dynamics in the vicinity of a crossing seam: Vibrational spectrum of HD2 revisited". International Journal of Quantum Chemistry 83 5 (2001): 279-285. http://www.scopus.com/inward/record.url?eid=2-s2.0-0035919205&partnerID=MN8TOARS.
    10.1002/qua.1055
  257. Martínez-Núñez, E.; Varandas, A.J.C.. "Single-valued DMBE potential energy surface for HSO: A distributed n-body polynomial approach". Journal of Physical Chemistry A 105 24 (2001): 5923-5932. http://www.scopus.com/inward/record.url?eid=2-s2.0-0035928147&partnerID=MN8TOARS.
    10.1021/jp0101460
  258. Caridade, P.J.S.B.; Betancourt, M.; Garrido, J.D.; Varandas, A.J.C.. "Dynamics study of the OH + O2 branching atmospheric reaction. 3. Dissociation in collisions of vibrationally excited reactants". Journal of Physical Chemistry A 105 31 (2001): 7435-7440. http://www.scopus.com/inward/record.url?eid=2-s2.0-0035833817&partnerID=MN8TOARS.
  259. Marques, J.M.C.; Varandas, A.J.C.. "Reply to the 'Comment on "On the high pressure rate constants for the H/Mu + O addition reactions"' by L.B. Harding, J. Troe and V.G. Ushakov, Phys. Chem. Chem. Phys., 2001, 3, 2630". Physical Chemistry Chemical Physics 3 13 (2001): 2632-2633. http://www.scopus.com/inward/record.url?eid=2-s2.0-0034915638&partnerID=MN8TOARS.
    10.1039/b102984n
  260. Riganelli, A.; Prudente, F.V.; Varandas, A.J.C.. "On the rovibrational partition function of molecular hydrogen at high temperatures". Journal of Physical Chemistry A 105 41 (2001): 9518-9521. http://www.scopus.com/inward/record.url?eid=2-s2.0-0035909759&partnerID=MN8TOARS.
    10.1021/jp011330o
  261. Zhang, L.; Varandas, A.J.C.. "Dynamics study of the O2(v) + HO2 atmospheric reaction". Journal of Physical Chemistry A 105 45 (2001): 10347-10355. http://www.scopus.com/inward/record.url?eid=2-s2.0-0035892202&partnerID=MN8TOARS.
  262. Prudente, F.V.; Riganelli, A.; Varandas, A.J.C.. "The discrete variable representation method for bound state eigenvalues and eigenfunctions". Revista Mexicana de Fisica 47 6 (2001): 568-575. http://www.scopus.com/inward/record.url?eid=2-s2.0-0035564869&partnerID=MN8TOARS.
  263. Borges Jr., I.; Caridade, P.J.S.B.; Varandas, A.J.C.. "Potential energy curves for X1S+ and A1¿ states of CO: The A1¿ (v' = 1-23) ¿ X1S+ (v¿ = 0, 1) transitions". Journal of Molecular Spectroscopy 209 1 (2001): 24-29. http://www.scopus.com/inward/record.url?eid=2-s2.0-0035439660&partnerID=MN8TOARS.
    10.1006/jmsp.2001.8402
  264. Urbano, A.P.A.; Prudente, F.V.; Riganelli, A.; Varandas, A.J.C.. "Vibrational partition functions for atom-diatom and atom-triatom van der Waals systems". Physical Chemistry Chemical Physics 3 22 (2001): 5000-5005. http://www.scopus.com/inward/record.url?eid=2-s2.0-0035173113&partnerID=MN8TOARS.
    10.1039/b104569p
  265. Yu, H.G.; Varandas, A.J.C.. "Ab initio theoretical calculation and potential energy surface for ground-state HO3". Chemical Physics Letters 334 1-3 (2001): 173-178. http://www.scopus.com/inward/record.url?eid=2-s2.0-0001627354&partnerID=MN8TOARS.
    10.1016/S0009-2614(00)01432-9
  266. Friedrich, O.; Alijah, A.; Xu, Z.; Varandas, A.J.C.. "Bound ro-vibronic states of triplet H3 +". Physical Review Letters 86 7 (2001): 1183-1186. http://www.scopus.com/inward/record.url?eid=2-s2.0-14344276589&partnerID=MN8TOARS.
    10.1103/PhysRevLett.86.1183
  267. Marques, J.M.C.; Varandas, A.J.C.. "On the high pressure rate constants for the H/Mu + O2 addition reactions". Physical Chemistry Chemical Physics 3 4 (2001): 505-507. http://www.scopus.com/inward/record.url?eid=2-s2.0-0035864803&partnerID=MN8TOARS.
    10.1039/b010024m
  268. Xu, Z.R.; Varandas, A.J.C.. "Vibrational calculations for the HD2 first-excited electronic state using a coordinate-transformation technique". Journal of Physical Chemistry A 105 11 (2001): 2246-2250. http://www.scopus.com/inward/record.url?eid=2-s2.0-0035932657&partnerID=MN8TOARS.
  269. Zhang, L.; Varandas, A.J.C.. "Dynamics of the OH(v = 1,2,4) + O3 atmospheric reaction". Physical Chemistry Chemical Physics 3 8 (2001): 1439-1445. http://www.scopus.com/inward/record.url?eid=2-s2.0-0035870457&partnerID=MN8TOARS.
    10.1039/b010149o
  270. Varandas, A.J.C.; Caridade, P.J.S.B.. "The OH(v')+O2(v¿) reaction: A new source of stratospheric ozone?". Chemical Physics Letters 339 1-2 (2001): 1-8. http://www.scopus.com/inward/record.url?eid=2-s2.0-0035805465&partnerID=MN8TOARS.
    10.1016/S0009-2614(01)00314-1
  271. Caridade, P.J.S.B.; Zhang, L.; Garrido, J.D.; Varandas, A.J.C.. "Dynamics study of the OH + O2 branching atmospheric reaction. 2. Influence of reactants internal energy in HO2 and O3 formation". Journal of Physical Chemistry A 105 18 (2001): 4395-4402. http://www.scopus.com/inward/record.url?eid=2-s2.0-0035837967&partnerID=MN8TOARS.
  272. Varandas, A.J.C.; Zhang, L.. "OH(v)+O3: Does chemical reaction dominate over non-reactive quenching?". Chemical Physics Letters 340 1-2 (2001): 62-70. http://www.scopus.com/inward/record.url?eid=2-s2.0-0035947553&partnerID=MN8TOARS.
    10.1016/S0009-2614(01)00364-5
  273. Prudente, F.V.; Riganelli, A.; Varandas, A.J.C.. "Calculation of the rovibrational partition function using classical methods with quantum corrections". Journal of Physical Chemistry A 105 21 (2001): 5272-5279. http://www.scopus.com/inward/record.url?eid=2-s2.0-0035979122&partnerID=MN8TOARS.
    10.1021/jp0043928
  274. Riganelli, A.; Prudente, F.V.; Varandas, A.J.C.. "Evaluation of vibrational partition functions for polyatomic systems: Quantum versus classical methods for H2O and Ar···CN". Physical Chemistry Chemical Physics 2 18 (2000): 4121-4129. http://www.scopus.com/inward/record.url?eid=2-s2.0-0034665190&partnerID=MN8TOARS.
    10.1039/b001746i
  275. Xu, Z.R.; Varandas, A.J.C.. "Geometric phase effect in isotopomers of X3 systems: Use of a split basis technique for the cone states of HD2". International Journal of Quantum Chemistry 80 3 (2000): 454-460. http://www.scopus.com/inward/record.url?eid=2-s2.0-0034325034&partnerID=MN8TOARS.
  276. Varandas, A.J.C.. "Basis-set extrapolation of the correlation energy". Journal of Chemical Physics 113 20 (2000): 8880-8887. http://www.scopus.com/inward/record.url?eid=2-s2.0-0034315383&partnerID=MN8TOARS.
    10.1063/1.1319644
  277. Varandas, A.J.C.; Voronin, A.I.; Borges Jr., I.. "On the interaction of two conical intersections: The H6 system". Chemical Physics Letters 331 2-4 (2000): 285-289. http://www.scopus.com/inward/record.url?eid=2-s2.0-0043227608&partnerID=MN8TOARS.
  278. Varandas, A.J.C.; Voronin, A.I.; Caridade, P.J.S.B.; Riganelli, A.. "Is there a barrier for the C2v insertion reaction in O(1D)+H2? a test dynamics study based on two-valued energy-switching potential energy surfaces". Chemical Physics Letters 331 2-4 (2000): 331-338. http://www.scopus.com/inward/record.url?eid=2-s2.0-0043227603&partnerID=MN8TOARS.
  279. Varandas, A.J.C.; Zhang, L.. "Test studies on the potential energy surface and rate constant for the OH+O3 atmospheric reaction". Chemical Physics Letters 331 5-6 (2000): 474-482. http://www.scopus.com/inward/record.url?eid=2-s2.0-0001501081&partnerID=MN8TOARS.
  280. Boggio-Pasqua, M.; Voronin, A.I.; Halvick, Ph.; Rayez, J.-C.; Varandas, A.J.C.. "Coupled ab initio potential energy surfaces for the two lowest 2A' electronic states of the C2H molecule". Molecular Physics 98 23 (2000): 1925-1938. http://www.scopus.com/inward/record.url?eid=2-s2.0-0034635072&partnerID=MN8TOARS.
    10.1080/002689700750036944
  281. Varandas, A.J.C.. "Four-atom bimolecular reactions with relevance in environmental chemistry: Theoretical work". International Reviews in Physical Chemistry 19 2 (2000): 199-245. http://www.scopus.com/inward/record.url?eid=2-s2.0-0033660427&partnerID=MN8TOARS.
    10.1080/01442350050020888
  282. Varandas, A.J.C.; Xu, Z.R.. "On the behavior of single-surface nuclear wavefunctions in the vicinity of the conical intersection for an X3 system". Chemical Physics Letters 316 3-4 (2000): 248-256. http://www.scopus.com/inward/record.url?eid=2-s2.0-0000294707&partnerID=MN8TOARS.
  283. Varandas, A.J.C.; Xu, Z.R.. "Nuclear dynamics in the vicinity of the crossing seam: Theory and application to vibrational spectrum of H3". Journal of Chemical Physics 112 5 (2000): 2121-2127. http://www.scopus.com/inward/record.url?eid=2-s2.0-0001039530&partnerID=MN8TOARS.
  284. Xu, Z.; Baer, M.; Varandas, A.J.C.. "On phase factors and geometric phases in isotopes of H3: A line integral study". Journal of Chemical Physics 112 6 (2000): 2746-2751. http://www.scopus.com/inward/record.url?eid=2-s2.0-0000580873&partnerID=MN8TOARS.
    10.1063/1.480848
  285. Rodrigues, S.P.J.; Varandas, A.J.C.. "On the variation of the electric quadrupole moment with internuclear distance and the atom-diatom long-range electrostatic interaction energy". Physical Chemistry Chemical Physics 2 4 (2000): 435-439. http://www.scopus.com/inward/record.url?eid=2-s2.0-0034652435&partnerID=MN8TOARS.
    10.1039/A908694C
  286. Abreu, P.E.; Varandas, A.J.C.. "First principles calculation of the potential energy surface for the lowest-quartet state of H3 and modelling by the double many-body expansion method". Physical Chemistry Chemical Physics 2 11 (2000): 2471-2480. http://www.scopus.com/inward/record.url?eid=2-s2.0-0034213437&partnerID=MN8TOARS.
    10.1039/b000464m
  287. Peña-Gallego, A.; Abreu, P.E.; Varandas, A.J.C.. "MRCI calculation, scaling of the external correlation, and modeling of potential energy curves for HCl and OCl". Journal of Physical Chemistry A 104 26 (2000): 6241-6246. http://www.scopus.com/inward/record.url?eid=2-s2.0-0343878807&partnerID=MN8TOARS.
    10.1021/jp994036t
  288. Marques, J.M.C.; Llanio-Trujillo, J.L.; Varandas, A.J.C.. "Isotope effect on unimolecular dissociation of MuO2: A classical trajectory study". Physical Chemistry Chemical Physics 2 16 (2000): 3583-3589. http://www.scopus.com/inward/record.url?eid=2-s2.0-0034663130&partnerID=MN8TOARS.
    10.1039/b000469n
  289. Varandas, A.J.C.; Xu, Z.R.. "Singularities in the Hamiltonian at electronic degeneracies". Chemical Physics 259 2-3 (2000): 173-179. http://www.scopus.com/inward/record.url?eid=2-s2.0-0034666093&partnerID=MN8TOARS.
    10.1016/S0301-0104(00)00202-0
  290. Mil'nikov, Gennady V.; Varandas, António J. C.. "Classical canonical transformation theory as a tool to describe multidimensional tunnelling in reactive scattering. Hopping method revisited and collinear H+H2 exchange reaction near the classical threshold". (1999): http://hdl.handle.net/10316/10715.
  291. Rodrigues, S.P.J.; Varandas, A.J.C.. "On the Rate Constant for the Association Reaction H + CN + Ar ¿ HCN + Ar". Journal of Physical Chemistry A 103 32 (1999): 6366-6372. http://www.scopus.com/inward/record.url?eid=2-s2.0-0037524662&partnerID=MN8TOARS.
  292. Varandas, A.J.C.; Yu, H.G.; Xu, Z.R.. "Vibrational spectrum of ground state Li3 and statistical analysis of the energy levels". Molecular Physics 96 8 (1999): 1193-1206. http://www.scopus.com/inward/record.url?eid=2-s2.0-0000781275&partnerID=MN8TOARS.
  293. Baer, M.; Englman, R.; Varandas, A.J.C.. "Adiabatic-diabatic transformations for molecular systems: A model study of two interacting conical intersections". Molecular Physics 97 11 (1999): 1185-1191. http://www.scopus.com/inward/record.url?eid=2-s2.0-0000028728&partnerID=MN8TOARS.
  294. Garrido, J.D.; Caridade, P.J.S.B.; Varandas, A.J.C.. "Dynamics Study of the HO(¿'=0) + O2(¿¿) Branching Atmospheric Reaction. 1. Formation of Hydroperoxyl Radical". Journal of Physical Chemistry A 103 25 (1999): 4815-4822. http://www.scopus.com/inward/record.url?eid=2-s2.0-0001311392&partnerID=MN8TOARS.
  295. Baer, M.; Varandas, A.J.C.; Englman, R.. "Topological effects due to conical intersections: A model study of two interacting conical intersections". Journal of Chemical Physics 111 21 (1999): 9493-9497. http://www.scopus.com/inward/record.url?eid=2-s2.0-0000750231&partnerID=MN8TOARS.
  296. Varandas, A.J.C.; Yu, H.G.. "Dimensionality effects on transition state resonances for H + DH and D + HD reactive collisions". Journal of Molecular Structure: THEOCHEM 493 (1999): 81-88. http://www.scopus.com/inward/record.url?eid=2-s2.0-0033572349&partnerID=MN8TOARS.
    10.1016/S0166-1280(99)00228-6
  297. Llanio-Trujillo, J.L.; Marques, J.M.C.; Varandas, A.J.C.. "Mode specificity study in unimolecular dissociation of nonrotating HiO, DHO, and MuHO molecules". Journal of Physical Chemistry A 103 50 (1999): 10907-10914. http://www.scopus.com/inward/record.url?eid=2-s2.0-0000471630&partnerID=MN8TOARS.
  298. Mil'nikov, G.V.; Varandas, A.J.C.. "Classical canonical transformation theory as a tool to describe multidimensional tunnelling in reactive scattering. Hopping method revisited and collinear H + H2 exchange reaction near the classical threshold". Physical Chemistry Chemical Physics 1 6 (1999): 1071-1079. http://www.scopus.com/inward/record.url?eid=2-s2.0-0033559774&partnerID=MN8TOARS.
    10.1039/a808551j
  299. Marques, J.M.C.; Voronin, A.I.; Varandas, A.J.C.. "Comparative trajectory surface hopping study for the Li + Li 1/2 (X 1S(g) +), Na + Li2(X 1S(g) +) and Li + Na2(X 1S(g) +) dissociation reactions". Physical Chemistry Chemical Physics 1 11 (1999): 2657-2665. http://www.scopus.com/inward/record.url?eid=2-s2.0-0033152636&partnerID=MN8TOARS.
    10.1039/a901669d
  300. Riganelli, A.; Wang, W.; Varandas, A.J.C.. "Monte Carlo Simulation Approach to Internal Partition Functions for van der Waals Molecules". Journal of Physical Chemistry A 103 41 (1999): 8303-8308. http://www.scopus.com/inward/record.url?eid=2-s2.0-0000800549&partnerID=MN8TOARS.
  301. Mil'nikov, G.V.; Varandas, A.J.C.. "Semiclassical theory of multidimensional tunneling and the hopping method". Journal of Chemical Physics 111 18 (1999): 8302-8312. http://www.scopus.com/inward/record.url?eid=2-s2.0-0000379588&partnerID=MN8TOARS.
  302. Varandas, A.J.C.; Xu, Z.R.. "Vibrational spectrum of Li3 first-excited electronic doublet state: geometric-phase effects and statistical analysis". International Journal of Quantum Chemistry 75 2 (1999): 89-109. http://www.scopus.com/inward/record.url?eid=2-s2.0-0002498981&partnerID=MN8TOARS.
  303. Varandas, A.J.C.; Voronin, A.I.; Caridade, P.J.S.B.. "Energy switching approach to potential surfaces. III. Three-valued function for the water molecule". Journal of Chemical Physics 108 18 (1998): 7623-7630. http://www.scopus.com/inward/record.url?eid=2-s2.0-0032496008&partnerID=MN8TOARS.
  304. Voronin, A.I.; Marques, J.M.C.; Varandas, A.J.C.. "Trajectory surface hopping study of the Li + Li2(X1Sg +) dissociation reaction". Journal of Physical Chemistry A 102 30 (1998): http://www.scopus.com/inward/record.url?eid=2-s2.0-11644308371&partnerID=MN8TOARS.
  305. Rodrigues, S.P.J.; Varandas, A.J.C.. "Dynamics study of the reaction Ar + HCN ¿ Ar + H + CN". Journal of Physical Chemistry A 102 31 (1998): 6266-6273. http://www.scopus.com/inward/record.url?eid=2-s2.0-0000753271&partnerID=MN8TOARS.
  306. Wang, W.; González-Jonte, R.; Varandas, A.J.C.. "Quasiclassical trajectory study of the environmental reaction O + HO2 ¿ OH + O2". Journal of Physical Chemistry A 102 35 (1998): 6935-6941. http://www.scopus.com/inward/record.url?eid=2-s2.0-0001227301&partnerID=MN8TOARS.
  307. Varandas, A.J.C.; Abreu, P.E.. "Quasi-ab initio dynamics: A test trajectory study of the H+H2 reaction using energies and gradients based on scaling of the external correlation". Chemical Physics Letters 293 3-4 (1998): 261-269. http://www.scopus.com/inward/record.url?eid=2-s2.0-0000838178&partnerID=MN8TOARS.
  308. Wang, W.; C. Varandas, A.J.. "On the O2(v')+O2(v'') atmospheric reaction. II. The role of rotational excitation". Chemical Physics 236 1-3 (1998): 181-188. http://www.scopus.com/inward/record.url?eid=2-s2.0-0032366822&partnerID=MN8TOARS.
  309. Varandas, A.J.C.; Szichman, H.. "A three-dimensional quantum mechanical study of the O+HO2 atmospheric reaction: Infinite-order sudden approximation and novel adiabatic approaches vs. quasiclassical trajectories". Chemical Physics Letters 295 1-2 (1998): 113-121. http://www.scopus.com/inward/record.url?eid=2-s2.0-0000359197&partnerID=MN8TOARS.
  310. Szichman, H.; Baer, M.; Varandas, A.J.C.. "Quantum dynamical rate constant for the H + O3 reaction using a six-dimensional double many-body expansion potential energy surface revisited". Journal of Physical Chemistry A 102 45 (1998): 8909-8912. http://www.scopus.com/inward/record.url?eid=2-s2.0-0000345688&partnerID=MN8TOARS.
  311. Jimeno, P.; Voronin, A.I.; Varandas, A.J.C.. "Ab initio MRCI calculation and modeling of the A1II potential energy curve of CO". Journal of Molecular Spectroscopy 192 1 (1998): 86-90. http://www.scopus.com/inward/record.url?eid=2-s2.0-0002261443&partnerID=MN8TOARS.
  312. Varandas, A.J.C.; Rodrigues, S.P.J.; Gomes, P.A.J.. "Energy switching potential energy surfaces and spectra of the van der Waals modes for the ArHCN molecule". Chemical Physics Letters 297 5-6 (1998): 458-466. http://www.scopus.com/inward/record.url?eid=2-s2.0-0001193663&partnerID=MN8TOARS.
  313. Varandas, A.J.C.; Wang, W.. "On the O2 (v') + O2 (v¿) atmospheric reaction: A quasiclassical trajectory study". Chemical Physics 215 2 (1997): 167-182. http://www.scopus.com/inward/record.url?eid=2-s2.0-0031568739&partnerID=MN8TOARS.
  314. Varandas, A.J.C.; Yu, H.G.. "Geometric phase effects on transition-state resonances and bound vibrational states of H3 via a time-dependent wavepacket method". Journal of the Chemical Society - Faraday Transactions 93 5 (1997): 819-824. http://www.scopus.com/inward/record.url?eid=2-s2.0-33748603493&partnerID=MN8TOARS.
  315. Varandas, A.J.C.; Yu, H.G.. "Double many-body expansion potential energy surface for ground-state HO3". Molecular Physics 91 2 (1997): 301-318. http://www.scopus.com/inward/record.url?eid=2-s2.0-0000330295&partnerID=MN8TOARS.
  316. Varandas, A.J.C.; Rodrigues, S.P.J.. "Double many-body expansion potential energy surface for ground-state HCN based on realistic long range forces and accurate ab initio calculations". Journal of Chemical Physics 106 23 (1997): 9647-9658. http://www.scopus.com/inward/record.url?eid=2-s2.0-0001109503&partnerID=MN8TOARS.
  317. Jimeno, P.; Rayez, J.C.; Abreu, P.E.; Varandas, A.J.C.. "Toward a single-valued DMBE potential energy surface for CHNO(3A). 1. Diatomic fragments". Journal of Physical Chemistry A 101 26 (1997): 4828-4834. http://www.scopus.com/inward/record.url?eid=2-s2.0-0031164305&partnerID=MN8TOARS.
  318. Marques, J.M.C.; Varandas, A.J.C.. "Classical trajectory study of mode specificity and rotational effects in unimolecular dissociation of HO2". Journal of Physical Chemistry A 101 28 (1997): 5168-5173. http://www.scopus.com/inward/record.url?eid=2-s2.0-0000540305&partnerID=MN8TOARS.
  319. Varandas, A.J.C.. "Energy switching approach to potential surfaces. II. Two-valued function for the water molecule". Journal of Chemical Physics 107 3 (1997): 867-878. http://www.scopus.com/inward/record.url?eid=2-s2.0-0000625833&partnerID=MN8TOARS.
  320. Yu, H.G.; Varandas, A.J.C.. "Dynamics of H(D) + O3 reactions on a double many-body expansion potential-energy surface for ground state HO3". Journal of the Chemical Society - Faraday Transactions 93 16 (1997): 2651-2656. http://www.scopus.com/inward/record.url?eid=2-s2.0-33748663283&partnerID=MN8TOARS.
  321. Varandas, A.J.C.; Voronin, A.I.; Riganelli, A.; Caridade, P.J.S.B.. "Cross sections and rate constants for the O(+D) + H2 reaction using a single-valued energy-switching potential energy surface". Chemical Physics Letters 278 4-6 (1997): 325-332. http://www.scopus.com/inward/record.url?eid=2-s2.0-0031592903&partnerID=MN8TOARS.
  322. Szichman, H.; Baer, M.; Varandas, A.J.C.. "Quantum dynamical rate constant for the H + O3 reaction using a six-dimensional double many-body expansion potential energy surface". Journal of Physical Chemistry A 101 47 (1997): 8817-8821. http://www.scopus.com/inward/record.url?eid=2-s2.0-0031269048&partnerID=MN8TOARS.
  323. Varandas, A.J.C.; Voronin, A.I.; Jimeno, P.. "Conical intersections between the two lowest 1A' potential energy surfaces of HCN, and the role of three-body effects". Journal of Chemical Physics 107 23 (1997): 10014-10028. http://www.scopus.com/inward/record.url?eid=2-s2.0-0042548092&partnerID=MN8TOARS.
  324. Yu, H.G.; Varandas, A.J.C.. "Three-dimensional time-dependent wavepacket calculation of the transition state resonances for MuH2 and MuD2: Resonance energies and widths". Journal of Physical Chemistry 100 35 (1996): 14598-14601. http://www.scopus.com/inward/record.url?eid=2-s2.0-0010027891&partnerID=MN8TOARS.
  325. Varandas, A.J.C.; Yu, H.G.. "Spectral quantization of transition state resonances in collinear Mu + H2 and Mu + D2 collisions". Chemical Physics 209 1 (1996): 31-40. http://www.scopus.com/inward/record.url?eid=2-s2.0-0030239509&partnerID=MN8TOARS.
    10.1016/0301-0104(96)00111-5
  326. Varandas, A.J.C.; Yu, H.G.. "Theoretical 3D study of transition state resonances for the H + H2 reaction using two coupled diabatic potential energy surfaces". Chemical Physics Letters 259 3-4 (1996): 336-341. http://www.scopus.com/inward/record.url?eid=2-s2.0-0030572553&partnerID=MN8TOARS.
  327. Varandas, A.J.C.; Mil'nikov, G.V.. "Incorporation of tunneling effects in classical trajectories via a method of canonical transformations". Chemical Physics Letters 259 5-6 (1996): 605-610. http://www.scopus.com/inward/record.url?eid=2-s2.0-0030582275&partnerID=MN8TOARS.
  328. Marques, J.M.C.; Wang, W.; Pais, A.A.C.C.; Varandas, A.J.C.. "Dynamics study of the H + ArO2 multichannel reaction". Journal of Physical Chemistry 100 44 (1996): 17513-17522. http://www.scopus.com/inward/record.url?eid=2-s2.0-33748406914&partnerID=MN8TOARS.
  329. Varandas, A.J.C.. "Energy switching approach to potential surfaces: An accurate single-valued function for the water molecule". Journal of Chemical Physics 105 9 (1996): 3524-3531. http://www.scopus.com/inward/record.url?eid=2-s2.0-0000150329&partnerID=MN8TOARS.
  330. Varandas, A.J.C.; Pais, A.A.C.C.; Marques, J.M.C.; Wang, W.. "On the chaperon mechanism for association rate constants: The formation of HO2 and O3". Chemical Physics Letters 249 3-4 (1996): 264-271. http://www.scopus.com/inward/record.url?eid=2-s2.0-0030562114&partnerID=MN8TOARS.
  331. Pais, A.A.C.C.; Voronin, A.I.; Varandas, A.J.C.. "Dynamics of the Li + Li2 reaction: Coexistence of statistical and direct attributes". Journal of Physical Chemistry 100 18 (1996): 7480-7487. http://www.scopus.com/inward/record.url?eid=2-s2.0-0013613534&partnerID=MN8TOARS.
  332. Varandas, A.J.C.; Bowman, J.M.; Gazdy, B.. "Adjusted double many-body expansion potential energy surface for H02 based on rigorous vibrational calculations". Chemical Physics Letters 233 4 (1995): 405-410. http://www.scopus.com/inward/record.url?eid=2-s2.0-0001520534&partnerID=MN8TOARS.
  333. Varandas, A.J.C.. "J = 0 reactivity and cross-section in the H + O2 reaction: is there a pronounced maximum as a function of energy?". Chemical Physics Letters 235 1-2 (1995): 111-118. http://www.scopus.com/inward/record.url?eid=2-s2.0-57649167296&partnerID=MN8TOARS.
  334. Varandas, A.J.C.; Voronin, A.I.. "Calculation of the asymptotic interaction and modelling of the potential energy curves of OH and OH+". Chemical Physics 194 1 (1995): 91-100. http://www.scopus.com/inward/record.url?eid=2-s2.0-21844523493&partnerID=MN8TOARS.
    10.1016/0301-0104(94)00424-9
  335. Varandas, A.J.C.; Rodrigues, S.P.J.. "Internuclear dependence of static dipole polarizability in diatomic molecules". Chemical Physics Letters 245 1 (1995): 66-74. http://www.scopus.com/inward/record.url?eid=2-s2.0-25044477936&partnerID=MN8TOARS.
  336. Varandas, A.J.C.; Voronin, A.I.. "Potential energy surfaces for the low-lying 2A¿ states of HO2 via a multivalued double many-body expansion: Modeling basic attributes". Journal of Physical Chemistry 99 43 (1995): 15846-15857. http://www.scopus.com/inward/record.url?eid=2-s2.0-0001058591&partnerID=MN8TOARS.
  337. Szichman, H.; Varandas, A.J.C.; Baer, M.. "Three-dimensional quantum mechanical rate constants for the reaction O+O3¿2O2, employing a six-dimensional potential energy surface". The Journal of Chemical Physics 102 8 (1995): 3474-3476. http://www.scopus.com/inward/record.url?eid=2-s2.0-0001678546&partnerID=MN8TOARS.
  338. Varandas, A.J.C.. "A novel non-active model to account for the leak of zero-point energy in trajectory calculations. Application to H + O2 reaction near threshold". Chemical Physics Letters 225 1-3 (1994): 18-27. http://www.scopus.com/inward/record.url?eid=2-s2.0-0003062635&partnerID=MN8TOARS.
  339. Varandas, A.J.C.; Voronin, A.I.. "Analytical potential energy surfaces for alkali dihalide molecules based on the diatomics-in-molecules formalism. Application to LiF2". Chemical Physics Letters 227 1-2 (1994): 133-142. http://www.scopus.com/inward/record.url?eid=2-s2.0-11744310651&partnerID=MN8TOARS.
  340. Pais, A.A.C.C.; Nalewajski, R.F.; Varandas, A.J.C.. "Virial theorem decomposition as a tool for comparing and improving potential-energy surfaces: Ground-state Li3". Journal of the Chemical Society, Faraday Transactions 90 10 (1994): 1381-1390. http://www.scopus.com/inward/record.url?eid=2-s2.0-0001556587&partnerID=MN8TOARS.
    10.1039/FT9949001381
  341. Varandas, A.J.C.; Marques, J.M.C.. "Method for quasiclassical trajectory calculations on potential energy surfaces defined from gradients and Hessians, and model to constrain the energy in vibrational modes". The Journal of Chemical Physics 100 3 (1994): 1908-1920. http://www.scopus.com/inward/record.url?eid=2-s2.0-0000354825&partnerID=MN8TOARS.
  342. Szichman, H.; Varandas, A.J.C.; Baer, M.. "A three-dimensional quantum mechanical study of the reaction O + O3 ¿ 2O2 employing a six-dimensional potential energy surface". Chemical Physics Letters 231 2-3 (1994): 253-256. http://www.scopus.com/inward/record.url?eid=2-s2.0-0001723188&partnerID=MN8TOARS.
  343. Varandas, A.J.C.; Nalewajski, R.F.. "Virial theorem constraints on n-body terms of potential energy surfaces". Chemical Physics Letters 205 2-3 (1993): 253-259. http://www.scopus.com/inward/record.url?eid=2-s2.0-0000283806&partnerID=MN8TOARS.
  344. Varandas, A.J.C.. "Excitation function for H+O2 reaction: A study of zero-point energy effects and rotational distributions in trajectory calculations". The Journal of Chemical Physics 99 2 (1993): 1076-1085. http://www.scopus.com/inward/record.url?eid=2-s2.0-0000057689&partnerID=MN8TOARS.
  345. Pais, A.A.C.C.; Nalewajski, R.F.; Varandas, A.J.C.. "Virial theorem decomposition of potential-energy surfaces. Analysis of the double many-body expansion ground-state surface of Li3". Journal of the Chemical Society, Faraday Transactions 89 21 (1993): 3885-3897. http://www.scopus.com/inward/record.url?eid=2-s2.0-37049067993&partnerID=MN8TOARS.
    10.1039/FT9938903885
  346. Varandas, A.J.C.; Pais, A.A.C.C.. "Double many-body expansion of the two lowest potential-energy surfaces for Li3 and dynamics of the Li + Li2(v) reaction. Initial orientation and vibrational excitation effects". Journal of the Chemical Society, Faraday Transactions 89 10 (1993): 1511-1526. http://www.scopus.com/inward/record.url?eid=2-s2.0-37049089132&partnerID=MN8TOARS.
    10.1039/FT9938901511
  347. Varandas, A.J.C.. "A new formulation of three-body dynamical correlation energy for explicit potential functions". Chemical Physics Letters 194 4-6 (1992): 333-340. http://www.scopus.com/inward/record.url?eid=2-s2.0-0000707431&partnerID=MN8TOARS.
  348. Morais, V.M.F.; Varandas, A.J.C.. "Exponentiating trajectories on a realistic potential energy surface for Na3". Journal of Physical Chemistry 96 14 (1992): 5704-5709. http://www.scopus.com/inward/record.url?eid=2-s2.0-0040076045&partnerID=MN8TOARS.
  349. Varandas, A.J.C.; Da Silva, J.D.. "Potential model for diatomic molecules including the united-atom limit and its use in a multiproperty fit for argon". Journal of the Chemical Society, Faraday Transactions 88 7 (1992): 941-954. http://www.scopus.com/inward/record.url?eid=2-s2.0-0001185688&partnerID=MN8TOARS.
    10.1039/FT9928800941
  350. Varandas, A.J.C.; Brandão, J.; Pastrana, M.R.. "Quasiclassical trajectory calculations of the thermal rate coefficients for the reactions H(D)+O2 ¿ OH(D)+O and O+OH(D) ¿ O 2+H(D) as a function of temperature". The Journal of Chemical Physics 96 7 (1992): 5137-5150. http://www.scopus.com/inward/record.url?eid=2-s2.0-36449001713&partnerID=MN8TOARS.
  351. Varandas, A.J.C.; Marques, J.M.C.. "A detailed state-to-state low-energy dynamics study of the reaction O( 3P)+OH(2¿) ¿ O2(X~ 3Sg -)+H(2S) using a quasiclassical trajectory-internal-energy quantum-mechanical-threshold method". The Journal of Chemical Physics 97 6 (1992): 4050-4065. http://www.scopus.com/inward/record.url?eid=2-s2.0-0000709407&partnerID=MN8TOARS.
  352. Lynch, G.C.; Steckler, R.; Schwenke, D.W.; Varandas, A.J.C.; Truhlar, D.G.; Garrett, B.C.. "Use of scaled external correlation, a double many-body expansion, and variational transition state theory to calibrate a potential energy surface for FH2". The Journal of Chemical Physics 94 11 (1991): 7136-7149. http://www.scopus.com/inward/record.url?eid=2-s2.0-35948999360&partnerID=MN8TOARS.
  353. Nieto de Castro, C.A.; Fareleira, J.M.N.A.; Matias, P.M.; Ramires, M.L.V.; Canelas Pais, A.A.C.; Varandas, A.J.C.. "Thermophysical properties of alkali metal vapours. Part I. Theoretical calculation of the properties of monatomic systems". Berichte der Bunsengesellschaft/Physical Chemistry Chemical Physics 94 1 (1990): 53-59. http://www.scopus.com/inward/record.url?eid=2-s2.0-0025262978&partnerID=MN8TOARS.
  354. Braga, J.P.; Varandas, A.J.C.. "Quantum and semiclassical analysis of spin-change cross sections for the alkali diatomic molecules". Journal of Physics B: Atomic, Molecular and Optical Physics 23 18 (1990): 3113-3122. http://www.scopus.com/inward/record.url?eid=2-s2.0-46749110092&partnerID=MN8TOARS.
    10.1088/0953-4075/23/18/014
  355. Pastrana, M.R.; Quintales, L.A.M.; Brandão, J.; Varandas, A.J.C.. "Recalibration of a single-valued double many-body expansion potential energy surface for ground-state HO2 and dynamics calculations for the O + OH ¿ O2 + H reaction". Journal of Physical Chemistry 94 21 (1990): 8073-8080. http://www.scopus.com/inward/record.url?eid=2-s2.0-0011198847&partnerID=MN8TOARS.
  356. Varandas, A.J.C.. "Curve fitting to a continuous function: A useful tool in theoretical chemistry". Journal of Chemical Education 67 1 (1990): 28-31. http://www.scopus.com/inward/record.url?eid=2-s2.0-33751554211&partnerID=MN8TOARS.
  357. Varandas, A.J.C.. "A semiempirical method for correcting configuration interaction potential energy surfaces". The Journal of Chemical Physics 90 8 (1989): 4379-4391. http://www.scopus.com/inward/record.url?eid=2-s2.0-0000349671&partnerID=MN8TOARS.
  358. Morais, V.M.F.; Varandas, A.J.C.. "Dynamics of the Li + Li2 ¿ Li2 + Li isoergic exchange reaction. A comparative study on two potential-energy surfaces". Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics 85 1 (1989): 1-10. http://www.scopus.com/inward/record.url?eid=2-s2.0-0009560808&partnerID=MN8TOARS.
    10.1039/F29898500001
  359. Hancock, G.C.; Mead, C.A.; Truhlar, D.G.; Varandas, A.J.C.. "Reaction rates of H(H2), D(H2), and H(D2) van der Waals molecules and the threshold behavior of the bimolecular gas-phase rate coefficient". The Journal of Chemical Physics 91 6 (1989): 3492-3503. http://www.scopus.com/inward/record.url?eid=2-s2.0-0000521484&partnerID=MN8TOARS.
  360. Da Silva, J.D.; Brandão, J.; Varandas, A.J.C.. "Accurate diatomic curves for Ne2, Ar2, Kr2 and Xe2 form the extended Hartree-Fock approximate correlation energy model". Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics 85 12 (1989): 1851-1875. http://www.scopus.com/inward/record.url?eid=2-s2.0-10844281661&partnerID=MN8TOARS.
    10.1039/F29898501851
  361. Varandas, A.J.C.; Brandão, J.; Quintales, L.A.M.. "A realistic HO2(X~2A¿) potential energy surface from the double many-body expansion method". Journal of Physical Chemistry 92 13 (1988): 3732-3742. http://www.scopus.com/inward/record.url?eid=2-s2.0-0001041910&partnerID=MN8TOARS.
  362. Varandas, A.J.C.. "Double many-body expansion of molecular potential energy functions and the role of long-range forces in the rates of chemical reactions". Journal of Molecular Structure: THEOCHEM 166 C (1988): 59-74. http://www.scopus.com/inward/record.url?eid=2-s2.0-0011082267&partnerID=MN8TOARS.
  363. Pais, A.A.C.C.; Varandas, A.J.C.. "Thermal rate coefficients for the 18O+16O2¿18O16O+16O reaction based on a single-valued DMBE potential energy surface for ground-state ozone". Journal of Molecular Structure: THEOCHEM 166 C (1988): 335-338. http://www.scopus.com/inward/record.url?eid=2-s2.0-0011409216&partnerID=MN8TOARS.
  364. Brandão, J.; Da Silva, J.D.; Varandas, A.J.C.. "A realistic HFACE potential function for Kr2 (X1Sg +) from spectroscopic and thermophysical data". Journal of Molecular Structure: THEOCHEM 166 C (1988): 187-192. http://www.scopus.com/inward/record.url?eid=2-s2.0-45549114327&partnerID=MN8TOARS.
  365. Varandas, A.J.C.; Matías, M.A.. "The dependence of the C6 atom-diatom dispersion energy coefficient on the diatomic vibrational coordinate: A-H2 interactions". Chemical Physics Letters 148 2-3 (1988): 149-157. http://www.scopus.com/inward/record.url?eid=2-s2.0-45449122437&partnerID=MN8TOARS.
  366. Quintales, L.A.M.; Varandas, A.J.C.; Alvariño, J.M.. "Quasi-classical trajectory calculations of the thermal rate coefficient for the O + OH ¿ O2 + H reaction on realistic double many-body expansion potential energy surfaces for ground-state HO2". Journal of Physical Chemistry 92 15 (1988): 4552-4555. http://www.scopus.com/inward/record.url?eid=2-s2.0-33845278718&partnerID=MN8TOARS.
  367. Murrell, J.N.; Varandas, A.J.C.; Brandão, J.. "The rational fraction representation of diatomic potentials". Theoretica Chimica Acta 71 6 (1987): 459-465. http://www.scopus.com/inward/record.url?eid=2-s2.0-34250104609&partnerID=MN8TOARS.
    10.1007/BF00530243
  368. Varandas, A.J.C.. "A useful triangular plot of triatomic potential energy surfaces". Chemical Physics Letters 138 5 (1987): 455-461. http://www.scopus.com/inward/record.url?eid=2-s2.0-0013389246&partnerID=MN8TOARS.
  369. Farrar, J.M.; Bowers, M.T.; Leone, S.R.; Gislason, E.A.; Murrell, J.N.; Braga, J.P.; Dunne, L.J.; et al. "General discussion". Faraday Discussions of the Chemical Society 84 (1987): 351-357. http://www.scopus.com/inward/record.url?eid=2-s2.0-37049090188&partnerID=MN8TOARS.
    10.1039/DC9878400351
  370. Varandas, A.J.C.; Brown, F.B.; Mead, C.A.; Truhlar, D.G.; Blais, N.C.. "A double many-body expansion of the two lowest-energy potential surfaces and nonadiabatic coupling for H3". The Journal of Chemical Physics 86 11 (1987): 6258-6269. http://www.scopus.com/inward/record.url?eid=2-s2.0-36549103226&partnerID=MN8TOARS.
  371. Morais, V.M.F.; Varandas, A.J.C.. "Are the reactions Li + Na2 and Na + K2 direct or indirect? A dynamics study of semiempirical valence-bond potential-energy surfaces". Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics 83 12 (1987): 2247-2260. http://www.scopus.com/inward/record.url?eid=2-s2.0-0009566963&partnerID=MN8TOARS.
    10.1039/F29878302247
  372. Varandas, A.J.C.; Da Silva, J.D.. "Hartree-Fock approximate correlation energy (HFACE) potential for diatomic interactions. Molecules and van der Waals molecules". Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics 82 4 (1986): 593-608. http://www.scopus.com/inward/record.url?eid=2-s2.0-0000258354&partnerID=MN8TOARS.
    10.1039/F29868200593
  373. Varandas, A.J.C.; Formosinho, S.J.. "A general inter-relationship between transition-state bond extensions and the energy barrier to reaction". Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics 82 6 (1986): 953-962. http://www.scopus.com/inward/record.url?eid=2-s2.0-0000551056&partnerID=MN8TOARS.
    10.1039/F29868200953
  374. Varandas, A.J.C.. "On the stability of a hydrogen-like atom the particle in a spherical box revisited". Journal of Chemical Education 63 6 (1986): 485-486. http://www.scopus.com/inward/record.url?eid=2-s2.0-0010088209&partnerID=MN8TOARS.
  375. Varandas, A.J.C.; Formosinho, S.J.. "Transition state bond extensions and activation energy in hydrogen atom transfer reactions". Journal of the Chemical Society, Chemical Communications 2 (1986): 163-165. http://www.scopus.com/inward/record.url?eid=2-s2.0-37049070449&partnerID=MN8TOARS.
  376. Morais, V.M.F.; Varandas, A.J.C.. "On the third virial coefficient for the alkali metal vapours". Chemical Physics Letters 113 2 (1985): 192-196. http://www.scopus.com/inward/record.url?eid=2-s2.0-46549104029&partnerID=MN8TOARS.
  377. Varandas, A.J.C.. "A general approach to the potential energy functions of small polyatomic systems: Molecules and van der Waals molecules". Journal of Molecular Structure: THEOCHEM 120 C (1985): 401-424. http://www.scopus.com/inward/record.url?eid=2-s2.0-0000655772&partnerID=MN8TOARS.
  378. Varandas, A.J.C.; Murrell, J.N.. "Dynamics of the 18O + 16O2(¿=0) exchange reaction on a new potential energy surface for ground-state ozone". Chemical Physics Letters 88 1 (1982): 1-6. http://www.scopus.com/inward/record.url?eid=2-s2.0-0002777570&partnerID=MN8TOARS.
  379. Craven, W.; Murrell, J.N.; Varandas, A.J.C.. "An analytical expression for the minimum of the effective potential of a rotating-vibrating diatomic molecule". Chemical Physics Letters 89 5 (1982): 368-370. http://www.scopus.com/inward/record.url?eid=2-s2.0-49049133864&partnerID=MN8TOARS.
  380. Varandas, A.J.C.. "Quasiclassical trajectory calculations for H + H2 (¿ = 0, 1) on a potential energy surface from force field data". Chemical Physics 69 3 (1982): 295-304. http://www.scopus.com/inward/record.url?eid=2-s2.0-0000183469&partnerID=MN8TOARS.
  381. Varandas, A.J.C.; Tennyson, J.. "On the isotropic and leading anisotropic terms of the H-H2 potential energy surface". Chemical Physics Letters 77 1 (1981): 151-157. http://www.scopus.com/inward/record.url?eid=2-s2.0-4243274014&partnerID=MN8TOARS.
  382. Gil, V.M.S.; Varandas, A.J.C.. "The use of vicinal HH coupling constants in rotational isomerism studies, I". Journal of Magnetic Resonance (1969) 43 1 (1981): 28-39. http://www.scopus.com/inward/record.url?eid=2-s2.0-5444245103&partnerID=MN8TOARS.
  383. Varandas, A.J.C.; Murrell, J.N.. "Choosing points in potential energy surfaces for fitting polynomial functions: application of permutational symmetry". Chemical Physics Letters 84 3 (1981): 440-445. http://www.scopus.com/inward/record.url?eid=2-s2.0-49049148393&partnerID=MN8TOARS.
  384. Varandas, A.J.C.. "Zeroth-order exchange energy as a criterion for optimized atomic basis sets in interatomic force calculations. Application to He2". Chemical Physics Letters 69 2 (1980): 222-224. http://www.scopus.com/inward/record.url?eid=2-s2.0-49149142777&partnerID=MN8TOARS.
  385. Varandas, A.J.C.. "Hybrid potential function for bound diatomic molecules". Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics 76 (1980): 129-135. http://www.scopus.com/inward/record.url?eid=2-s2.0-0001174514&partnerID=MN8TOARS.
    10.1039/F29807600129
  386. Varandas, A.J.C.; Tennyson, J.; Murrell, J.N.. "Chercher le croisement". Chemical Physics Letters 61 3 (1979): 431-434. http://www.scopus.com/inward/record.url?eid=2-s2.0-0001560975&partnerID=MN8TOARS.
  387. Varandas, A.J.C.. "A LEPS potential for H3 from force field data". The Journal of Chemical Physics 70 8 (1979): 3786-3795. http://www.scopus.com/inward/record.url?eid=2-s2.0-33645357096&partnerID=MN8TOARS.
  388. Varandas, A.J.C.; Murrell, J.N.. "A many-body expansion of polyatomic potential energy surfaces: application to Hn systems". Faraday Discussions of the Chemical Society 62 (1977): 92-109. http://www.scopus.com/inward/record.url?eid=2-s2.0-0002722332&partnerID=MN8TOARS.
    10.1039/DC9776200092
  389. Kutzelnigg, W.; Hirst, D.M.; Dewar, M.J.S.; Jakubetz, W.; Conner, J.N.L.; Stone, A.J.; Flouquet, F.; et al. "General discussion". Faraday Discussions of the Chemical Society 62 (1977): 138-168. http://www.scopus.com/inward/record.url?eid=2-s2.0-37049101018&partnerID=MN8TOARS.
    10.1039/DC9776200138
  390. Varandas, A.J.C.; Murrell, J.N.. "Potential for the ground state of ammonia". Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics 73 7 (1977): 939-942. http://www.scopus.com/inward/record.url?eid=2-s2.0-0013673287&partnerID=MN8TOARS.
    10.1039/F29777300939
  391. Teixeira-Dias, J.J.C.; Varandas, A.J.C.. "The calculation of dynamic polarizabilities and long-range disperson energy coefficients". Chemical Physics Letters 26 2 (1974): 197-199. http://www.scopus.com/inward/record.url?eid=2-s2.0-49549157387&partnerID=MN8TOARS.
  392. Varandas, A.J.C.. "On the calculation of the relativistic long-range coefficient W4". Chemical Physics Letters 27 3 (1974): 433-435. http://www.scopus.com/inward/record.url?eid=2-s2.0-49549157098&partnerID=MN8TOARS.
Tese / Dissertação
  1. Trujillo, Jorge Luís Llanio. "Theoretical studies of unimolecular and bimolecular reactions: from electronic structure to dynamics.". Doutoramento, 2003. http://hdl.handle.net/10316/2052.
Atividades

Apresentação oral de trabalho

Título da apresentação Nome do evento
Anfitrião (Local do evento)
2019 Cost-e¿ective Dual-strategy For Molecular Reaction Dynamics and the Challenging Carbon Clusters Sessão Comemorativa do Sesquicentenário da Tabela Periódica
Academia de Ciências de Lisboa (Lisboa, Portugal)
2018 Assessing orbital-based vs density-based methods: CBS extrapolation with minimal and subminimal basis sets” 58th Sanibel Symposium
(St. Simons Island, Estados Unidos)
2018 Extrapolation in Electronic Structure and Dynamics: Approximating Reality from Matters-of-fact 3rd General Meeting Molecules in Motion
(Budapeste, Hungria)
2018 On the Born-Oppenheimer approximation and beyond International Conference on Quantum Dynamics and Applications
(Atlanta, Estados Unidos)
2018 Extrapolation in electronic structure and quantum dynamics: Where from, how, which implications? 10th International Symposium on Photodynamics and Related Aspects
(Cartagena, Colômbia)
2018 Extrapolation in quantum chemistry: From electronic structure calculations with traditional and optimized basis sets to reaction dynamics”, XLIV QUITEL
(Santiago do Chile, Chile)
2017 The endeavour of accurate potentials: density-based vs wave function-based and impact on reaction dynamics Molim - Molecules in Motion
(Zurique, Suiça)
2017 Basis sets and their convergence properties The quantum World of Molecules: From Orbitals to Spin Networks
(Goa, Índia)
2017 From a cost-e¿ective wave function-based approach in electronic structure to accurate quantum dynamics XIV International Workshop in Quantum Reactive Scattering
(Trieste, Itália)
2016 From CBS extrapolation to accurate potentials to quantum reaction dynamics Computational Chemistry: CC Symposium of ICCSME
(Atenas, Grécia)
2016 A three-chapter story of conical intersections in reaction dynamics John Murrell Memorial Symposium (Royal Society of Chemistry, Lon- don
(Londres, Reino Unido)
2016 Accurate potentials and dynamics: current status EMN Meeting on Computation and Theory
(Las Vegas, Estados Unidos)
2015 From potentials to dynamics in regular- and extreme-time regimes Molecules in Motion (Molim1)
(Paris, França)
2014 From single- to multi-sheeted potentials and femto- to subfemtosecond time dynamics Workshop in honor of Jean-Claude Rayez
(Bordéus, França)
2013 From molecular potentials to dynamics including conical seams Electronic Structure and Dynamics of Molecules and Clusters (ESDMC)
(Calcutá, Índia)
2010 Cyclic phases in Jahn-Teller systems XXth International Sympo- sium on the Jahn-Teller E¿ect
(Friburgo, Suiça)
2008 Molecular potentials and dynamics beyond a single electronic state Fundamental Issues in the Aerothermodynamics of Planetary Atmosphere Reentry
(Bruxelas, Bélgica)
2008 Accurate molecular potentials by conventional ab initio methods 13th International Workshop ”Quantum Systems in Chemistry and Physics (QSCP-XIII)
(Lansing, Estados Unidos)
2008 Accurate potential energy surfaces and dynamics: Clues for a cost-e¿ective general strategy 8th Triennial Congress of the World Asso- ciation of Theoretical and Computational Chemists (WATOC)
(Sydney, Austrália)
2007 Highly accurate molecular potential energy surfaces: calculation and use in dynamics IX Workshop on Quantum Reactive Scattering
(Cambridge, Reino Unido)
2007 Da estrutura e dinamica das moléculas 80 anos apos a aproximação de Born-Oppenheimer
Academia das Ciências de Lisboa (Lisboa, Portugal)
2006 From electron-correlation scaling to accurate potential energy surfaces QSCP-XI - European Symposium Series ”Quantum Systems in Chemistry and Physics
(São Petersburgo, Rússia)
2006 Prediction by scaling of the electron correlation and modeling of highly accurate global potential energy surfaces MOLEC 2006 - European Conference on Dynamics of Molecular Systems
(Trento, Itália)
2005 Accurate global potential energy surfaces and ro-vibrational states of triatomic molecules American Physical Society March Meeting
(Los Angeles, Estados Unidos)
2004 Química teórica: una herramienta predictiva para la comprensión de los fenómenos de la atmosfera” VI Taller Internacional Ecologia y Desarrollo (ECODES’04)
(Matanzas, Cuba)
2004 Geometrical phases in Jahn-Teller systems and ro-vibrational spectroscopy of triplet-state trihydrogen ion CCP6 Workshop in Quantum Dynamics at Conical Intersections
(Nunspeet, Países Baixos)
2004 Global potential energy surfaces with near spectroscopic accuracy Computational Chemical Dynamics: from Gas-Phase to Condensed- Phase Systems
(Minneapolis, Estados Unidos)
2004 Electronic manifolds and the geometrical phase e¿ect in Jahn-Teller systems: Current developments and continuing challenges DAE- BRNS Symposium on Theoretical Chemistry
(Mumbai, Índia)
2003 From single- to multi-sheeted potential energy surfaces: A dual strategy for accurate global representations CCP1/CCP6 ChemReact Workshop on High Accuracy Potentials for Quantum Dynamics
(Londres, Reino Unido)
2001 Cyclic phases at N-fold Jahn-Teller degeneracies Workshop on Quan- tum Reaction Dynamics
(Pasadena, Estados Unidos)
2001 Theoretical & Computational Chemistry @ Coimbra Theoretical Chemistry Workshop of Tempus “TRUCS” Closing Seminar
(Krákow, Polónia)
2001 Classical and quantum studies of stratospheric reactions: Is the HOx cycle an ozone depleting one? The Second Informal Conference on Reaction Kinetics and Atmospheric Chemistry
(Helsingor, Dinamarca)
2001 Classical and quantum studies of stratospheric reactions: Is the HOx cycle an ozone-depleting one? The Second Informal Conference on Reaction Kinetics and Atmospheric Chemistry
(Helsingor, Dinamarca)
2001 The geometric phase e¿ect: from mathematical modelling to appli- cations in molecular dynamics ICTMA-10: The 10th International Conference on the Teaching of Mathematical Modelling and Applications
(Beijing, China)
2000 Generalized Born-Oppenheimer approximation and the geometric phase e¿ect: dynamics in the vicinity of a crossing seam Fifth European Workshop on Quantum Systems in Chemistry and Physics
(Uppsala, Suécia)
2000 Quantum dynamics in the vicinity of degeneracies: generalized Born-Oppenheimer treatment MOLEC 2000
(Jerusalém, Israel)
1999 Potential energy surfaces and quantum reduced-dimensionality vs classical calculations of four-atom chemical reactions Humbolt Symposium on Chemistry
(La Habana, Cuba)
1999 Current issues on potential energy surfaces and dynamics: the challenge of conical intersections The 1999 Dynamics of Molecular Collisions Conference
(Pennsylvania, Estados Unidos)
1999 Conical intersections: from topological aspects to implications in molecular dynamics”, X Simpósio Brazileiro de Química Teorica
(Caxambú, Brasil)
1998 Current issues in potential energy surfaces and reaction dynamics (three lectures) 7th Cuban School of Theoretical Chemistry
(La Habana, Cuba)
1998 Generalized Born-Oppenheimer calculations on systems involving conical intersections International Workshop on Current Issues in Structure and Molecular Dynamics
(Quilmes, Argentina)
1997 Current issues in molecular potential energy surfaces and dynamics: systems involving conical intersections Symposium Interactions of Oriented Molecules
(Bielefeld, Alemanha)
1997 Potential-energy hypersurface modeling and chemical dynamics: the challenge of conical intersections John Murrell 65th Birthday Meeting
(Sussex, Reino Unido)
1996 A tale of two reactions: H + O2 + Ar, an atmospheric reaction, O2(v') + O2(v''), a reaction with implications in atmospheric ozone production HCM Seminar on Multichannel Reactions and Kinetic Modeling
(Bordeaux, França)
1996 Theoretical studies of collisional dynamics: the atmospheric reactions H + O3 and O2(v') + O2(v'') 14th International Gas Kinetics Symposium
(Leeds, Reino Unido)
1996 On three-atom reactions and beyond 3rd South European Confer- ence on Atomic and Molecular Collisions
(Kos, Grécia)
1995 Potential energy surfaces for studying the spectroscopy and dynamics of small polyatomic systems Workshop on Intramolecular Dynamics and Spectroscopy
(Telluride, Estados Unidos)
1995 A double many-body expansion formalism for multivalued potential energy surfaces Workshop on Calculations of Potential Energy Functions
(Marne-la-Vallée, França)
1995 Potential energy surfaces of reactive systems with relevance in combustion chemistry, including exploratory results for HOCN HCM Seminar on Multichannel Reactions and Kinetic Modeling
(Heidelberg, Alemanha)
1993 From global double many-body expansion potential energy surfaces to local modelling using gradients and hessians CCP6 Workshop on Fitting Molecular Potential Energy Surfaces
(Durham, Reino Unido)
1992 On elementary chemical reactions - Lecture “Prémio Ferreira da Silva”. 13º Encontro Anual da Sociedade Portuguesa de Química
(Lisboa, Portugal)
1992 Anisotropic long range forces, potential energy functions, and reaction rates NATO Advanced Research Workshop on Orientation and Polarization E¿ects in Chemical Reaction Dynamics
(Assisi, Itália)
1991 Realistic molecular potential energy surfaces, the role of long range forces, and the double many-body expansion First International Conference on Atomic and Molecular Dynamics
(Taipei, Taiwan)
1990 The semiempirical double many-body expansion method for potential energy surfaces 8th Seminar on Computational Methods in Quantum Chemistry
(Odense, Dinamarca)
1987 Double many-body expansion of molecular potential energy functions and the role of long range forces in the rates of chemical reactions XVII CHITEL
(Peníscola, Espanha)
1987 Non-central potentials for molecular dynamics XXI Reunion Bienal da Real Sociedad Espanola de Fisica
(Salamanca, Espanha)
1986 Intermolecular and intramolecular potentials: the general strategy of the double many-body expansion II Encuentro de Dinamica Molecular
(Salamanca, Espanha)

Orientação

Título / Tema
Papel desempenhado 		Curso (Tipo)
Instituição / Organização
2014 - 2014 Potencial Energy Surfaces of Elemental Carbon Clusters
Orientador
 Química (Doutoramento)
Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2013 - 2013 IMPLICAÇÕES DAS REACÇÕES HOX NA MODELAÇÃO DA QUÍMICA DA ALTA ATMOSFERA
Orientador
 Química (Doutoramento)
Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2009 - 2009 Theoretical studies on the low-lying eletronic states of N20: from structural aspects to reaction dynamics
Orientador
 Química (Doutoramento)
Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2008 - 2008 Estudos Sobre Superfícies de Energia Potencial e Espectroscopia em Moléculas Não-rígidas
Orientador
 Química (Doutoramento)
Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2008 - 2008 A Theoretical Study on the Hso2 Molecular System
Orientador
 Química (Doutoramento)
Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2008 - 2008 Superfícies de Energia Potencial Multi-folha para Moléculas Triatómicas. os Casos Hn2 e No2
Orientador
 Química (Doutoramento)
Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2008 - 2008 Potencial Energy Surfaces and Dynamics for Atmospheric Reactions
Orientador
 Química (Doutoramento)
Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2007 - 2007 Double Many-body Expansion Potencial Energy Surfaces for Nitrogen-hydrogen Molecular Systems
Orientador
 Química (Doutoramento)
Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2005 - 2005 Estudos Sobre Superfícies de Energia Potencial e Dinâmica Directa de Reacções Químicas Elementares
Orientador
 Química (Doutoramento)
Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2004 - 2004 A Reacção Oh+o2 Como Fonte de Ozono na Atmosfera. Efeito da Excitação Vibracional
Orientador
 Química (Doutoramento)
Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2003 - 2003 Theoretical Studies on Five-atom Athnospheric Reactions: Oh(v)+o3, and Its Reverse
Orientador
 Química (Doutoramento)
Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2003 - 2003 Theoretical Studies of Unimolecular and Bimolecular Reactions: from Electronic Structure to Dynamics
Orientador
 Química (Doutoramento)
Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2003 - 2003 An Initio Electronic Stucture Calculations and Reaction Dynamics Studies of Nhx Systems
Orientador
 Química (Doutoramento)
Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2002 - 2002 Toward a Hybrid Molecular Mechanics/reaction Dynamics Approach for Increasingly Complex Gasphase Reactions
Orientador
 Química (Doutoramento)
Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2001 - 2001 Nuclear Dynamics in the Vicinity of Crossing Seam: Vibrational Spectra of X3 Systems
Orientador
 Química (Doutoramento)
Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2001 - 2001 Theorical Studies of Small Polyatomic Molecules: from Partition Functions to Kinetics
Orientador
 Química (Doutoramento)
Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2000 - 2000 Superfícies de Energia Potencial, Propriedades Eléctricas, Espectroscopia e Reactividade de Sistemas Moleculares
Orientador
 Química (Doutoramento)
Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2000 - 2000 Dinâmica Reaccional de Sistemas Triatómicos e Tetratómicos com Relevância em Química da Atmosfera
Orientador
 Química (Doutoramento)
Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal

Comissão de avaliação

Descrição da atividade
Tipo de assessoria 		Instituição / Organização Entidade financiadora
2013 - Atual Remote evaluation FCT investigator evaluator
Avaliador
 Fundação para a Ciência e a Tecnologia, Portugal
2010 - Atual 2010- ISCRA (Italian SuperComputing Resource Allocation) reviewer, Italian SuperComputing Resource Allocation promoted by, CINECA, Bologna, Italy.
Avaliador
 Cineca, Itália
2010 - Atual Research Proposals Reviewer
Avaliador
 National Science Foundation, Estados Unidos

Ministère de l'Enseignement supérieur, de la Recherche et de l'Innovation, França
2010 - Atual Research Proposal Evaluator, Chinese Academy of Sciences
2010 - Atual Evaluator for the State Natural Science Award of the People’s Republic of China.
Avaliador
2010 - Atual Research Proposal Evaluator Council of Scientific & Industrial Research, Índia

Consultoria / Parecer

Descrição da atividade Instituição / Organização
2005 - Atual Foreign expert of The Ministery of Research and New Techniques, France. Ministère de l'Enseignement supérieur, de la Recherche et de l'Innovation, França
Distinções

Prémio

2005 First Prize for Best Poster in the “7th National Meeting of Physical Chemistry” of the Portuguese Chemical Society (Porto, Portugal, May 2005) with the work: Theoretical Study of the O + ClO2 reaction using an improved potential energy surface by O.B.M. T
Sociedade Portuguesa de Química, Portugal
2004 Prize Stimulus to Excellence of the Portuguese Ministry of Science, Innovation and High Studies
Governo da República Portuguesa Ministério da Ciência Tecnologia e Ensino Superior, Portugal
1991 ”Ferreira da Silva” Prize of Portuguese Chemical Society.
Sociedade Portuguesa de Química, Portugal
1986 ”Artur Malheiros” Prize for Physics and Chemistry of Lisbon Academy of Sciences.

Título

2019 Shandong Provincial Distinguished Foreign Experts
Shandong Province Department of Science and Technology, China
2013 Distinguished EPJ Refereee
2009 Visiting Professor for Senior International Scientists

Outra distinção

2011 Recognition for support and consciencitious supervision
2010 First Sadhan Basu Memorial Lecture
2009 Rajendralal Mitra Endowment Lecture
1981 ISI’s 10858 Most Cited Chemists, 1981-June 1997
Clarivate Analytics Inc, Estados Unidos