???global.info.a_carregar???
Completed the Doutoramento in Doutoramento em Química in 1995 by Universidade de Lisboa and Licenciatura in Licenciatura em Química in 1987 by Universidade de Lisboa. Is Associate Professor in Universidade de Évora. Published 87 articles in journals. Has 3 section(s) of books. Co-supervised 1 PhD thesis(es). In their professional activities interacted with 243 collaborator(s) co-authorship of scientific papers.
Identification

Personal identification

Full name
João Paulo Cristóvão Almeida Prates Ramalho

Citation names

  • J. P. Prates Ramalho
  • João P. Prates Ramalho

Author identifiers

Ciência ID
7A1C-1848-9A37
ORCID iD
0000-0003-4419-6431

Languages

Language Speaking Reading Writing Listening Peer-review
English Advanced (C1) Advanced (C1) Advanced (C1) Advanced (C1)
French Beginner (A1) Intermediate (B1) Beginner (A1) Intermediate (B1)
Spanish; Castilian Upper intermediate (B2) Advanced (C1) Elementary (A2) Advanced (C1)
Romanian Upper intermediate (B2) Advanced (C1) Beginner (A1) Advanced (C1)
Education
Degree Classification
1995
Concluded
Doutoramento em Química (Doutoramento)
Universidade de Lisboa, Portugal
"Integrais de caminho de Feynman em Mecânica Estatística - Métodos numéricos e aplicações" (THESIS/DISSERTATION)
Aprovado c/ distinção e louvo
1987
Concluded
Licenciatura em Química (Licenciatura)
Universidade de Lisboa, Portugal
15
Affiliation

Science

1994/10 - 1995 Research Assistant (Research)
Universidade de Évora, Portugal

Teaching in Higher Education

2005/01 - Current Associate Professor (University Teacher)
Universidade de Évora, Portugal
1998/01 - 2004 Assistant Professor (University Teacher)
Universidade de Évora, Portugal
1996/01 - 1997 Assistant (University Teacher)
Universidade de Évora, Portugal
1992/09 - 1994 Trainee Assistant (University Teacher)
Universidade do Porto, Portugal
Projects

Grant

Designation Funders
2010 - 2013/09 Fluorescent membrane probes behaviour in lipid bilayers: combining theory and experiment
Provided by PTCRIS: 98198
98198
Ministério da Ciência Tecnologia e Ensino Superior
2009 - 2013/01 Synthesis of Coumarin Derivatives with Potential Industrial Applications
Provided by PTCRIS: 69598
69598
Ministério da Ciência Tecnologia e Ensino Superior
2008 - 2012/11 Synthesis and study of organometallic/coordination compounds as molecular switches for optoelectronic and photonic technologies
67362
Provided by PTCRIS: 67362
Ministério da Ciência Tecnologia e Ensino Superior
2008 - 2012/05 Synthesis of Organometallic Molecular and Polymeric Materials with NLO Properties
66148
Provided by PTCRIS: 66148
Ministério da Ciência Tecnologia e Ensino Superior
2007 - 2011/08 REMATAR-Rediscovering the Arraiolos Tapestry Materials
64045
Provided by PTCRIS: 64045
Ministério da Ciência Tecnologia e Ensino Superior
2008 - 2011/06 Study of the adsorption mechanisms and kinetics in geomaterials and their structural charaterisation: implications for processes of natural attenuation of heavy metal contamination and radioactive wastes confinement - KADRWaste
82678
Provided by PTCRIS: 82678
Ministério da Ciência Tecnologia e Ensino Superior
2007 - 2010/03 Structural and electronic properties of nano-structures
Provided by PTCRIS: 82570
82570
Ministério da Ciência Tecnologia e Ensino Superior
2007 - 2009/12 Synthesis of Novel Chiral Phosphorous and Nitrogen based ligands for Homogeneous and Heterogeneous Catalytic Asymmetric Synthesis
Provided by PTCRIS: 82721
82721
Ministério da Ciência Tecnologia e Ensino Superior
2005 - 2008/07 Structural and electronic properties of nano-structures
Provided by PTCRIS: 58418
58418
Ministério da Ciência Tecnologia e Ensino Superior
2005 - 2007/06 Synthesis of Novel Chiral Phosphorous and Nitrogen based ligands for Homogeneous and Heterogeneous Catalytic Asymmetric Synthesis
Provided by PTCRIS: 55779
55779
Ministério da Ciência Tecnologia e Ensino Superior
Outputs

Publications

Book chapter
  1. M.S., Lus; Palace, A.J.; Prates, J.P.. "Recent Developments in the Study of the Behavior of Fluorescent Membrane Probes in Lipid Bilayers: Molecular Dynamics Approach". In Biophysics, 133-154. Rijeka, Croatia: InTech, 2012.
    Published • 10.5772/35468
  2. J. P. Prates Ramalho. "Prediction of liquid C[sub 60] from ab initio intermolecular potential". 2001.
    10.1063/1.1386838
  3. J. P. Prates Ramalho; Pacheco, J. M.. "Towards a first-principles determination of the phase diagram of C-60". In CONDENSED MATTER THEORIES, 343-354. New York: NOVA SCIENCE PUBLISHERS, 1998.
    Published
Journal article
  1. Ooi; Salvador; Martins; Pereira; Caldeira; Ramalho. "Development of a Simple Method for Labeling and Identification of Protein Binders in Art". Heritage 2 3 (2019): 2444-2456. http://dx.doi.org/10.3390/heritage2030150.
    10.3390/heritage2030150
  2. Yin, O.S.; Prates Ramalho, J.P.; Pereira, A.; Martins, S.; Salvador, C.; Caldeira, A.T.. "A simple method for labelling and detection of proteinaceous binders in art using fluorescent coumarin derivatives ¿". European Physical Journal Plus 134 2 (2019): http://www.scopus.com/inward/record.url?eid=2-s2.0-85061907568&partnerID=MN8TOARS.
    10.1140/epjp/i2019-12478-4
  3. Stanley, N.; Chenal, T.; Jacquel, N.; Saint-Loup, R.; Prates Ramalho, J.P.; Zinck, P.. "Organocatalysts for the Synthesis of Poly(ethylene terephthalate-co-isosorbide terephthalate): A Combined Experimental and DFT Study". Macromolecular Materials and Engineering 304 9 (2019): http://www.scopus.com/inward/record.url?eid=2-s2.0-85068088844&partnerID=MN8TOARS.
    10.1002/mame.201900298
  4. Stoian, I.A.; Iacob, B.-C.; Prates Ramalho, J.P.; Marian, I.O.; Chi¿, V.; Bodoki, E.; Oprean, R.. "A chiral electrochemical system based on L-cysteine modified gold nanoparticles for propranolol enantiodiscrimination: Electroanalysis and computational modelling". Electrochimica Acta 326 (2019): http://www.scopus.com/inward/record.url?eid=2-s2.0-85073006143&partnerID=MN8TOARS.
    10.1016/j.electacta.2019.134961
  5. Neves, M.C.; Filipe, H.A.L.; Reis, R.L.; Ramalho, J.P.P.; Coreta-Gomes, F.; Moreno, M.J.; Loura, L.M.S.. "Interaction of bile salts with lipid bilayers: An atomistic molecular dynamics study". Frontiers in Physiology 10 APR (2019): http://www.scopus.com/inward/record.url?eid=2-s2.0-85068202691&partnerID=MN8TOARS.
    10.3389/fphys.2019.00393
  6. Garcia, Raquel; Carreiro, Elisabete P.; Prates Ramalho, João P.; Mirão, J.; Burke, Anthony J.; Gomes da Silva, Marco D.R.; Freitas, Ana Maria Costa; Cabrita, Maria João. "A magnetic controllable tool for the selective enrichment of dimethoate from olive oil samples: A responsive molecular imprinting-based approach". Food Chemistry 254 1 (2018): 309-316.
    Published • 10.1016/j.foodchem.2018.02.003
  7. Côrte-Real, Leonor; Teixeira, Ricardo G.; Gírio, Patrícia; Comsa, Elisabeta; Moreno, Alexis; Nasr, Rachad; Baubichon-Cortay, Hélène; et al. "Methyl-cyclopentadienyl Ruthenium Compounds with 2,2'-Bipyridine Derivatives Display Strong Anticancer Activity and Multidrug Resistance Potential". Inorganic Chemistry 57 8 (2018): 4629-4639.
    Published • 10.1021/acs.inorgchem.8b00358
  8. González-Pérez, M.; Ooi, S. Y.; Martins, S.; Prates Ramalho, João P.; Pereira, A.; Caldeira, A. T.; M. González-Pérez; et al. "Gaining insight into the photophysical properties of a coumarin STP ester with potential for bioconjugation". New Journal of Chemistry 42 20 (2018): 16635-16645. https://doi.org/10.1039/C8NJ03548B.
    Published • 10.1039/c8nj03548b
  9. Garcia, Raquel; Carreiro, Elisabete P.; Prates Ramalho, João P.; Burke, Anthony J.; Lima, João C.; Gomes da Silva, Marco D.R.; Costa Freitas, Ana Maria; Cabrita, Maria João. "A photoswitchable “host-guest¿? approach for the selective enrichment of dimethoate from olive oil". Analytica Chimica Acta 1035 0 (2018): 60-69.
    Published • 10.1016/j.aca.2018.07.017
  10. Prates Ramalho, João P.; Illas, Francesc; Gomes, José R. B.. "Adsorption of CO on the rutile TiO 2 (110) surface: a dispersion-corrected density functional theory study". Phys. Chem. Chem. Phys. 19 3 (2017): 2487-2494. http://hdl.handle.net/10174/22188.
    Published • 10.1039/c6cp06971a
  11. Dordio, A.V.; Miranda, S.; Prates Ramalho, J.P.; Carvalho, A.J. Palace. "Mechanisms of removal of three widespread pharmaceuticals by two clay materials". Journal of Hazardous Materials 323 Part A (2017): 575-583. http://hdl.handle.net/10174/22207.
    Published • 10.1016/j.jhazmat.2016.05.091
  12. Luchian, Raluca; Vinteler, Emil; Chis, Cosmina; Vasilescu, Mihai; Leopold, Nicolae; Prates Ramalho, João P.; Chis, Vasile. "Conformational preference and spectroscopical characteristics of the active pharmaceutical ingredient Levetiracetam". Journal of Pharmaceutical Sciences 106 12 (2017): 3564-3573. http://hdl.handle.net/10174/22155.
    Published • 10.1016/j.xphs.2017.08.008
  13. João P. Prates Ramalho; Francesc Illas; José R. B. Gomes. "Adsorption of CO on the rutile TiO2(110) surface: a dispersion-corrected density functional theory study". Physical Chemistry Chemical Physics 19 3 (2017): 2487-2494. https://doi.org/10.1039/C6CP06971A.
    10.1039/C6CP06971A
  14. Martins, Luís F.G.; Pereira, Luís A.M.; Silva, Gonçalo M.C.; Ascenso, José R.; Morgado, Pedro; Ramalho, João P. Prates; Filipe, Eduardo J.M.. "Fluorinated surfactants in solution: Diffusion coefficients of fluorinated alcohols in water". Fluid Phase Equilibria 407 (2016): 322-333. http://hdl.handle.net/10174/16606.
    Published • 10.1016/j.fluid.2015.06.006
  15. do Canto, António M.T.M.; Robalo, João R.; Santos, Patrícia D.; Carvalho, Alfredo J. Palace; Ramalho, J.P. Prates; Loura, Luís M.S.. "Diphenylhexatriene membrane probes DPH and TMA-DPH: A comparative molecular dynamics simulation study". Biochimica et Biophysica Acta (BBA) - Biomembranes 1858 11 (2016): 2647-2661. http://hdl.handle.net/10174/19668.
    Published • 10.1016/j.bbamem.2016.07.013
  16. Amaro, Mariana; Filipe, Hugo A. L.; Prates Ramalho, J. P.; Hof, Martin; Loura, Luís M. S.. "Fluorescence of nitrobenzoxadiazole (NBD)-labeled lipids in model membranes is connected not to lipid mobility but to probe location". Phys. Chem. Chem. Phys. 18 10 (2016): 7042-7054. http://hdl.handle.net/10174/19687.
    Published • 10.1039/c5cp05238f
  17. Nogueira, G.; Favrelle, A.; Bria, M.; Prates Ramalho, J.P.; Mendes, P.J.; Valente, A.; Zinck, P.; et al. "Adenine as an organocatalyst for the ring-opening polymerization of lactide: Scope, mechanism and access to adenine-functionalized polylactide". Reaction Chemistry and Engineering 1 5 (2016): 508-520. http://www.scopus.com/inward/record.url?eid=2-s2.0-85000937260&partnerID=MN8TOARS.
    Published • 10.1039/c6re00061d
  18. Vinteler, Emil; Stan, Nicoleta-Florina; Luchian, Raluca; Cainap, Calin; Ramalho, João P. Prates; Chis, Vasile. "Conformational landscape and low lying excited states of imatinib". Journal of Molecular Modeling 21 4 (2015): 1-13.
    Published • 10.1007/s00894-015-2639-8
  19. Martins, Luís F.G.; Parreira, M. Cristina B.; Ramalho, João P. Prates; Morgado, Pedro; Filipe, Eduardo J.M.. "Prediction of diffusion coefficients of chlorophenols in water by computer simulation". Fluid Phase Equilibria 396 1 (2015): 9-19.
    Published • 10.1016/j.fluid.2015.03.026
  20. Filipe, Hugo A. L.; Santos, Lennon S.; Prates Ramalho, J. P.; Moreno, Maria João; Loura, Luís M. S.; Filipe, H.A.L.; Santos, L.S.; et al. "Behaviour of NBD-head group labelled phosphatidylethanolamines in POPC bilayers: a molecular dynamics study". Phys. Chem. Chem. Phys. 17 17 (2015): 20066-20079. http://www.scopus.com/inward/record.url?eid=2-s2.0-84938231872&partnerID=MN8TOARS.
    Published • 10.1039/C5CP01596K
  21. Marques, Carolina S.; Locati, Abel; Prates Ramalho, J.P.; Burke, Anthony J.. "Palladium catalysed sequential imine arylation/Suzuki–Miyaura coupling: synthesis of a-(biarylyl)benzylamines". Tetrahedron 71 21 (2015): 3314-3324.
    Published • 10.1016/j.tet.2015.03.105
  22. Martins, Nuno; Carreiro, Elisabete P.; Locati, Abel; Ramalho, João P. Prates; Cabrita, Maria João; Burke, Anthony J.; Garcia, Raquel. "Design and development of molecularly imprinted polymers for the selective extraction of deltamethrin in olive oil: An integrated computational-assisted approach". Journal of Chromatography A 1409 (2015): 1-10.
    Published • 10.1016/j.chroma.2015.07.025
  23. Robalo, João R.; Ramalho, J. P. Prates; Huster, Daniel; Loura, Luís M. S.. "Influence of the sterol aliphatic side chain on membrane properties: a molecular dynamics study". Phys. Chem. Chem. Phys. 17 35 (2015): 22736-22748. http://hdl.handle.net/10174/16607.
    Published • 10.1039/c5cp03097h
  24. Peixoto, Daniela; Locati, Abel; Marques, Carolina S.; Goth, Albertino; Ramalho, J. P. Prates; Burke, Anthony J.. "A catalytic route to dibenzodiazepines involving Buchwald–Hartwig coupling: reaction scope and mechanistic consideration". RSC Adv. 5 121 (2015): 99990-99999.
    Published • 10.1039/c5ra19599c
  25. Carvalho, A. J. Palace; Dordio, A. V.; Ramalho, J. P. Prates. "A DFT study on the adsorption of benzodiazepines to vermiculite surfaces". Journal of Molecular Modeling 20 7 (2014): 1-8.
    Published • 10.1007/s00894-014-2336-z
  26. Ungurean, Alia; Oltean, Mircea; David, Leontin; Leopold, Nicolae; Prates Ramalho, João P.; Chis, Vasile. "Adsorption of sulfamethoxazole molecule on silver colloids: A joint SERS and DFT study". Journal of Molecular Structure 1073 1 (2014): 71-76. 00222860.
    Published • 10.1016/j.molstruc.2014.05.074
  27. Silva, Tiago J. L.; Mendes, Paulo J.; Santos, Ana M.; Garcia, M. Helena; Robalo, M. Paula; Ramalho, J. P. Prates; Carvalho, A. J. Palace; et al. "Mono(¿ 5 -cyclopentadienyl)metal(II) Complexes with Thienyl Acetylide Chromophores: Synthesis, Electrochemical Studies, and First Hyperpolarizabilities". Organometallics 33 18 (2014): 4655-4671.
    Published • 10.1021/om4001204
  28. Pereira, Luís A. M.; Martins, Luís F. G.; Ascenso, José R.; Morgado, Pedro; Ramalho, João P. Prates; Filipe, Eduardo J. M.. "Diffusion Coefficients of Fluorinated Surfactants in Water: Experimental Results and Prediction by Computer Simulation". Journal of Chemical & Engineering Data 59 10 (2014): 3151-3159.
    Published • 10.1021/je500211w
  29. Robalo, João R.; do Canto, António M. T. Martins; Carvalho, A. J. Palace; Ramalho, J. P. Prates; Loura, Luís M. S.. "Behavior of Fluorescent Cholesterol Analogues Dehydroergosterol and Cholestatrienol in Lipid Bilayers: A Molecular Dynamics Study". The Journal of Physical Chemistry B 117 19 (2013): 5806-5819.
    Published • 10.1021/jp312026u
  30. Ramalho, João P. Prates; Gomes, José R. B.; Illas, Francesc. "Accounting for van der Waals interactions between adsorbates and surfaces in density functional theory based calculations: selected examples". RSC Advances 3 32 (2013): 13085-13085.
    Published • 10.1039/c3ra40713f
  31. Avó, João; Martins, Sérgio; Parola, A. Jorge; Lima, João C.; Branco, Paula S.; Prates Ramalho, João P.; Pereira, António. "A Family of Styrylcoumarins: Synthesis, Spectroscopic, Photophysical and Photochemical Properties". ChemPlusChem 78 8 (2013): 789-792.
    Published • 10.1002/cplu.201300118
  32. Prates Ramalho, J. P.; Dordio, Ana V.; Palace Carvalho, A. J.. "Adsorption of two phenoxyacid compounds on a clay surface: a theoretical study". Adsorption 19 (2013): 937-944.
    Published • 10.1007/s10450-013-9492-9
  33. Silva, Tiago J. L.; Mendes, Paulo J.; Garcia, M. Helena; Robalo, M. Paula; Prates Ramalho, J. P.; Palace Carvalho, A. J.; Büchert, Marina; Wittenburg, Christian; Heck, Jürgen. "Benzo[c]thiophene Chromophores Linked to Cationic Fe and Ru Derivatives for NLO Materials: Synthesis Characterization and Quadratic Hyperpolarizabilities". European Journal of Inorganic Chemistry 2013 20 (2013): 3506-3517. http://hdl.handle.net/10174/8945.
    Published • 10.1002/ejic.201300048
  34. Robalo, João R.; Ramalho, J. P. Prates; Loura, Luís M. S.. "NBD-Labeled Cholesterol Analogues in Phospholipid Bilayers: Insights from Molecular Dynamics". The Journal of Physical Chemistry B 117 44 (2013): 13731-13742.
    Published • 10.1021/jp406135a
  35. Martins do Canto, António; Carvalho, Alfredo; Ramalho, João; Loura, Luís. "Effect of Amphipathic HIV Fusion Inhibitor Peptides on POPC and POPC/Cholesterol Membrane Properties: A Molecular Simulation Study". International Journal of Molecular Sciences 14 7 (2013): 14724-14743.
    Published • 10.3390/ijms140714724
  36. Prates Ramalho, J.P.; Illas, Francesc. "Erratum to “Assessing the importance of Van der Waals interactions on the adsorption of azobenzene on the rutile TiO2(110) surface¿? [Chem. Phys. Lett. 545 (2012) 60]". Chemical Physics Letters 557 (2013): 194-194.
    Published • 10.1016/j.cplett.2012.11.044
  37. Martins do Canto, A. M. T.; Palace Carvalho, A. J.; Prates Ramalho, J. P.; Loura, Luís M. S.. "Molecular Dynamics Simulation of HIV Fusion Inhibitor T-1249: Insights on Peptide-Lipid Interaction". Computational and Mathematical Methods in Medicine 2012 151854 (2012): 1-14.
    Published • 10.1155/2012/151854
  38. Prates Ramalho, J.P.; Illas, Francesc. "Assessing the importance of Van der Waals interactions on the adsorption of azobenzene on the rutile TiO2(110) surface". Chemical Physics Letters 545 1 (2012): 60-65. 00092614.
    Published • 10.1016/j.cplett.2012.07.018
  39. Mendes, Paulo J.; Silva, Tiago J. L.; Garcia, M. Helena; Ramalho, J. P. Prates; Carvalho, A. J. Palace. "Switchable Nonlinear Optical Properties of ¿ 5 -Monocyclopentadienylmetal Complexes: A DFT Approach". Journal of Chemical Information and Modeling 52 8 (2012): 1970-1983. 1549-9596.
    Published • 10.1021/ci300226t
  40. Prates Ramalho, João Paulo; Illas, Francesc; Prates Ramalho, J.P.; Illas, F.. "Theoretical study of the adsorption and dissociation of azobenzene on the rutile TiO2(110) surface". Chemical Physics Letters 501 1 (2011): 1-10. doi:10.1016/j.cplett.2010.11.007.
    Published • 10.1016/j.cplett.2010.11.007
  41. Prates Ramalho, João Paulo; Carreiro, Elisabete; Burke, Anthony; Carreiro, E.P.; Ramalho, J.P.P.; Burke, A.J.. "Chiral monooxazolines as modular copper(I)-heterocomplex building blocks: investigations on the catalytic asymmetric cyclopropanation of alkenes". Tetrahedron 67 25 (2011): 4640-4648. doi:10.1016/j.cplett.2010.11.007dx.doi.org/10.1021/la200236dDOI: 10.1002/chir.20936doi:10.1016/j.tet.2011.04.066.
    Published • 10.1016/j.tet.2011.04.066
  42. Prates Ramalho, João Paulo; Martins, Luis F.; Palace, Alfredo J.; Filipe, Eduardo. "Excess Thermodynamic Properties of Mixtures Involving Xenon and Light Alkanes: A Study of Their Temperature Dependence by Computer Simulation". The Journal of Physical Chemistry B 1 (2011): 1-10. doi:10.1016/j.cplett.2010.11.007dx.doi.org/10.1021/la200236dDOI: 10.1002/chir.20936doi:10.1016/j.tet.2011.04.066doi:10.3390/molecules16075437dx.doi.org/10.1021/jp2026384.
    Published
  43. Do Canto, A.M.T.M.; Carvalho, A.J.P.; Ramalho, J.P.P.; Loura, L.M.S.; Prates Ramalho, João Paulo; Martins do Canto, António; Palace Carvalho, Alfredo; Loura, Luís. "Molecular dynamics simulations of T-20 HIV fusion inhibitor interacting with model membranes". Biophysical Chemistry 159 2-3 (2011): 275-286. http://www.scopus.com/inward/record.url?eid=2-s2.0-84860389530&partnerID=MN8TOARS.
    Published • 10.1016/j.bpc.2011.08.001
  44. Loura, L.M.S.; Ramalho, J.P.P.. "Recent developments in molecular dynamics simulations of fluorescent membrane probes". Molecules 16 7 (2011): 5437-5452. http://www.scopus.com/inward/record.url?eid=2-s2.0-79960821626&partnerID=MN8TOARS.
    10.3390/molecules16075437
  45. Marinho, V.R.D.; Ramalho, J.P.P.; Rodrigues, A.I.; Burke, A.J.. "Evaluation of phosphinoamidoester-derived Pd catalysts in the asymmetric allylic alkylation reaction: Theoretical studies and mechanistic insights". Chirality 23 5 (2011): 383-388. http://www.scopus.com/inward/record.url?eid=2-s2.0-79954604121&partnerID=MN8TOARS.
    10.1002/chir.20936
  46. Martins, L.F.G.; Palace Carvalho, A.J.; Prates Ramalho, J.P.; Filipe, E.J.M.. "Excess thermodynamic properties of mixtures involving xenon and light alkanes: A study of their temperature dependence by computer simulation". Journal of Physical Chemistry B 115 32 (2011): 9745-9765. http://www.scopus.com/inward/record.url?eid=2-s2.0-80051708312&partnerID=MN8TOARS.
    10.1021/jp2026384
  47. Prates Ramalho, J.P.; Gkeka, P.; Sarkisov, L.. "Structure and phase transformations of DPPC lipid bilayers in the presence of nanoparticles: Insights from coarse-grained molecular dynamics simulations". Langmuir 27 7 (2011): 3723-3730. http://www.scopus.com/inward/record.url?eid=2-s2.0-79953243469&partnerID=MN8TOARS.
    10.1021/la200236d
  48. Carvalho, A.J. Palace; Ramalho, J.P. Prates. "Molecular simulation of C60 adsorption onto a TiO2 rutile (110) surface". Applied Surface Science 256 17 (2010): 5365-5369. 01694332.
    Published • 10.1016/j.apsusc.2009.12.081
  49. Loura, Luís M.S.; Carvalho, A.J. Palace; Ramalho, J.P. Prates. "Direct calculation of Förster orientation factor of membrane probes by molecular simulation". Journal of Molecular Structure: THEOCHEM 946 1-3 (2010): 107-112. 01661280.
    Published • 10.1016/j.theochem.2010.01.027
  50. Martins do Canto, A.M.T.; Palace Carvalho, A.J.; Prates Ramalho, J.P.; Loura, Luís M.S.. "Structure and conformation of HIV fusion inhibitor peptide T-1249 in presence of model membranes: A molecular dynamics study". Journal of Molecular Structure: THEOCHEM 946 1-3 (2010): 119-124. 01661280.
    Published • 10.1016/j.theochem.2009.12.010
  51. Mendes, Paulo J.; Silva, Tiago J.L.; Carvalho, A.J. Palace; Ramalho, J.P. Prates. "DFT studies on thiophene acetylide Ru(II) complexes for nonlinear optics: Structure–function relationships and solvent effects". Journal of Molecular Structure: THEOCHEM 946 1-3 (2010): 33-42. 01661280.
    Published • 10.1016/j.theochem.2010.01.029
  52. Marinho, Vanda Raquel; Ramalho, J. P. Prates; Rodrigues, Ana I.; Burke, Anthony J.. "A Comparison of ( R , R )-Me-DUPHOS and ( R , R )-DUPHOS- i Pr Ligands in the Pd 0 -Catalysed Asymmetric Allylic Alkylation Reaction: Stereochemical and Kinetic Considerations". European Journal of Organic Chemistry 2010 8 (2010): 1593-1593. 1434193X.
    Published • 10.1002/ejoc.201000047
  53. Gomes, J.R.B.; Ramalho, J.P. Prates; Illas, F.. "Adsorption of Xe atoms on the TiO2(110) surface: A density functional study". Surface Science 604 3-4 (2010): 428-434. 00396028.
    Published • 10.1016/j.susc.2009.12.009
  54. Marques, Carolina S.; Ramalho, J. P. Prates; Burke, Anthony J.. "The benzilic ester rearrangement: synthesis of labelled compounds and theoretical studies". Journal of Physical Organic Chemistry 22 8 (2009): 735-739. 08943230.
    Published • 10.1002/poc.1509
  55. Carreiro, Elisabete Palma; Burke, Anthony J.; Ramalho, J.P. Prates; Rodrigues, Ana Isabel. "Arylid-OX and Arylid-BOX derived catalysts: applications in catalytic asymmetric cyclopropanation". Tetrahedron: Asymmetry 20 11 (2009): 1272-1278. 09574166.
    Published • 10.1016/j.tetasy.2009.04.005
  56. Mendes, Paulo J.; Carvalho, A.J. Palace; Ramalho, J.P. Prates. "Role played by the organometallic fragment on the first hyperpolarizability of iron–acetylide complexes: A TD-DFT study". Journal of Molecular Structure: THEOCHEM 900 1-3 (2009): 110-117.
    Published • 10.1016/j.theochem.2008.12.037
  57. Loura, Luís M. S.; Prates Ramalho, J. P.. "Fluorescent membrane probes’ behavior in lipid bilayers: insights from molecular dynamics simulations". Biophysical Reviews 1 3 (2009): 141-148. 1867-2450.
    Published • 10.1007/s12551-009-0016-5
  58. Martins Do Canto, António M. T.; Palace Carvalho, A. J.; Prates Ramalho, J. P.; Loura, Luís M. S.. "T-20 and T-1249 HIV fusion inhibitors' structure and conformation in solution: a molecular dynamics study". Journal of Peptide Science 14 4 (2008): 442-447. 10752617.
    Published • 10.1002/psc.982
  59. Loura, Luís M.S.; Fernandes, Fábio; Fernandes, A.C.; Ramalho, J.P. Prates. "Effects of fluorescent probe NBD-PC on the structure, dynamics and phase transition of DPPC. A molecular dynamics and differential scanning calorimetry study". Biochimica et Biophysica Acta (BBA) - Biomembranes 1778 2 (2008): 491-501.
    Published • 10.1016/j.bbamem.2007.10.022
  60. Carreira, M.; Candeias, A.E.; Manhita, A.; Costa, C.T.; Mendes, P.J.; Carvalho, A.J.P.; Ramalho, J.P.P.; et al. "Theoretical study on the influence of iron mordant in the optical properties of natural dyes". Materials Science Forum 587-588 587 (2008): 608-612. http://www.scopus.com/inward/record.url?eid=2-s2.0-60349117811&partnerID=MN8TOARS.
    Published • 10.4028/www.scientific.net/MSF.587-588.608
  61. Burke, Anthony J.; Palma Carreiro, Elisabete da; Chercheja, Serghei; Moura, Nuno M.M.; Prates Ramalho, J.P.; Rodrigues, Ana Isabel; dos Santos, Carla I.M.. "Cu(I) catalysed cyclopropanation of olefins: Stereoselectivity studies with Arylid-Box and Isbut-Box ligands". Journal of Organometallic Chemistry 692 22 (2007): 4863-4874.
    Published • 10.1016/j.jorganchem.2007.06.068
  62. Rakhmatkariev, G. U.; Palace Carvalho, A. J.; Prates Ramalho, J. P.. "Adsorption of Normal Pentane on the Surface of Rutile. Experimental Results and Simulations". Langmuir 23 14 (2007): 7555-7561.
    Published • 10.1021/la063113q
  63. Carvalho, A. J. Palace; Ramalho, J. P. Prates; Martins, Luís F. G.. "Excess Thermodynamics of Mixtures Involving Xenon and Light Linear Alkanes by Computer Simulation". The Journal of Physical Chemistry B 111 23 (2007): 6437-6443.
    Published • 10.1021/jp070936v
  64. CARVALHO, A; RAMALHO, J; VILLIERAS, F. "Simulation study of argon adsorption on (001) faces of phyllosilicates". Applied Surface Science 253 13 (2007): 5628-5632.
    Published • 10.1016/j.apsusc.2006.12.081
  65. LOURA, L; RAMALHO, J. "Location and dynamics of acyl chain NBD-labeled phosphatidylcholine (NBD-PC) in DPPC bilayers. A molecular dynamics and time-resolved fluorescence anisotropy study". Biochimica et Biophysica Acta (BBA) - Biomembranes 1768 3 (2007): 467-478.
    Published • 10.1016/j.bbamem.2006.10.011
  66. J. P. Prates Ramalho; A. J. P. Carvalho; Rakhmatkariev, G.U.; Palace Carvalho, A.J.; Ramalho, J.P.. "Experimental and simulation study of n-heptane adsorption on rutile". ADSORPTION SCIENCE & TECHNOLOGY 25 7 (2007): 517-530. http://www.scopus.com/inward/record.url?eid=2-s2.0-44449128838&partnerID=MN8TOARS.
    Published
  67. RAMALHO, J; RABINOVICH, A; YEREMICH, D; TOVBIN, Y. "Surface topography problem and argon adsorption on crystalline faces: Monte-Carlo and lattice-gas model simulations". Applied Surface Science 252 3 (2005): 529-537.
    Published • 10.1016/j.apsusc.2005.02.113
  68. Mendes, P.J.; Ramalho, J.P. Prates; Candeias, A.J.E.; Robalo, M.P.; Garcia, M.H.. "Density functional theory calculations on ¿5-monocyclopentadienylnitrilecobalt complexes concerning their second-order nonlinear optical properties". Journal of Molecular Structure: THEOCHEM 729 1-2 (2005): 109-113.
    Published • 10.1016/j.theochem.2004.12.048
  69. Palace Carvalho, A.J.; Ferreira, T.; Estêvão Candeias, A.J.; Prates Ramalho, J.P.. "Molecular simulations of nitrogen adsorption in pure silica MCM-41 materials". Journal of Molecular Structure: THEOCHEM 729 1-2 (2005): 65-69.
    Published • 10.1016/j.theochem.2005.01.057
  70. da Plama Carreiro, Elisabete; Chercheja, Serghei; Burke, Anthony J.; Ramalho, J.P. Prates; Rodrigues, Ana Isabel. "Isbut-Box: A new chiral C2 symmetric bis-oxazoline for catalytic enantioselective synthesis". Journal of Molecular Catalysis A: Chemical 236 1-2 (2005): 38-45.
    Published • 10.1016/j.molcata.2005.04.011
  71. Gomes, J.; Prates Ramalho, J.. "Adsorption of Ar atoms on the relaxed defect-free TiO2(110) surface". Physical Review B 71 23 (2005): 1-2.
    Published • 10.1103/PhysRevB.71.235421
  72. Mudring, Anja-Verena; Jansen, Martin; Daniels, Jörg; Krämer, Steffen; Mehring, Michael; Prates Ramalho, Joao Paulo; Romero, Aldo Humberto; Parrinello, Michele. "Cesiumauride Ammonia (1/1), CsAu·NH3: A Crystalline Analogue to Alkali Metals Dissolved in Ammonia?". Angewandte Chemie International Edition 41 1 (2002): 120-124.
    Published • 10.1002/1521-3773(20020104)41:1<120::AID-ANIE120>3.0.CO;2-6
  73. Bushenkov, Vladimir A.; Ramalho, J. P. Prates; Smirnov, Georgi V.; Bushenkov, V.A.; Ramalho, J.P.P.; Smirnov, G.V.. "Adsorption integral equation via complex approximation with constraints: kernel of general form". Journal of Computational Chemistry 22 10 (2001): 1058-1066. http://www.scopus.com/inward/record.url?eid=2-s2.0-0035974522&partnerID=MN8TOARS.
    Published • 10.1002/jcc.1066.abs
  74. J. P. Prates Ramalho; G. V. Smirnov; Prates Ramalho, J.P.; Smirnov, G.V.. "On the structure of a local isotherm and solution to the adsorption integral equation". LANGMUIR 16 4 (2000): 1918-1923. http://www.scopus.com/inward/record.url?eid=2-s2.0-0343603408&partnerID=MN8TOARS.
    Published • 10.1021/la990746e
  75. Bushenkov, V.A.; Ramalho, J.P.P.; Smirnov, G.V.. "Adsorption Integral Equation via Complex Approximation with Constraints: The Langmuir Kernel". Journal of Computational Chemistry 21 3 (2000): 191-200. http://www.scopus.com/inward/record.url?eid=2-s2.0-0345855207&partnerID=MN8TOARS.
  76. Ferreira, A.L.C.; Pacheco, J.M.; Prates-Ramalho, J.P.. "Phase diagram of C60 from ab initio intermolecular potential". Journal of Chemical Physics 113 2 (2000): 738-743. http://www.scopus.com/inward/record.url?eid=2-s2.0-0034228394&partnerID=MN8TOARS.
    10.1063/1.481867
  77. Pacheco, J.; Prates Ramalho, J.. "First-Principles Determination of the Dispersion Interaction between Fullerenes and Their Intermolecular Potential". Physical Review Letters 79 20 (1997): 3873-3876.
    Published • 10.1103/PhysRevLett.79.3873
  78. Carrott, P.J.M.; Carrott, M.M.L.R.; Nabais, J.M.V.; Ramalho, J.P.P.; Carrott, P; Prates Ramalho, J P. "Influence of surface ionization on the adsorption of aqueous zinc species by activated carbons". Carbon 35 3 (1997): 403-410. http://www.scopus.com/inward/record.url?eid=2-s2.0-0030645151&partnerID=MN8TOARS.
    Published • 10.1016/S0008-6223(97)89611-X
  79. Silva Fernandes, F.M.S.; Prates Ramalho, J.P.; Martins Freitas, F.F.; Fernandes, F. M. S. Silva; Ramalho, J. P. Prates; Freitas, F. F. Martins. "High dimensional geometry in statistical mechanics. A new microcanonical sampling method". Pure and Applied Chemistry 68 8 (1996): 1509-1514. http://www.scopus.com/inward/record.url?eid=2-s2.0-2742611412&partnerID=MN8TOARS.
    Published • 10.1351/pac199668081509
  80. Fernandes, Fernando M.S.Silva; Ramalho, J.P.Prates. "Hypervolumes in microcanonical Monte Carlo". Computer Physics Communications 90 1 (1995): 73-80.
    Published • 10.1016/0010-4655(95)00075-Q
  81. Fernandes, P.A.; Carvalho, A.P.; Ramalho, J.P.P.; Fernandes, Pedro Alexandrino; Carvalho, Alfredo Palace; Ramalho, J. P. Prates. "Path integral Monte Carlo simulations: Study of the efficiency of energy estimators". The Journal of Chemical Physics 103 13 (1995): 5720-5724. http://www.scopus.com/inward/record.url?eid=2-s2.0-0000945185&partnerID=MN8TOARS.
    Published • 10.1063/1.470554
  82. Carrott, P.J.M.; Carrott, M.M.L.R.; Candeias, A.J.E.; Ramalho, J.P.P.; Carrott, P. J. M.; Carrott, M. M. L. Ribeiro; Candeias, A. J. Estev¿o; Ramalho, J. P. Prates. "Numerical simulation of surface ionisation and specific adsorption on a two-site model of a carbon surface". Journal of the Chemical Society, Faraday Transactions 91 14 (1995): 2179-2184. http://www.scopus.com/inward/record.url?eid=2-s2.0-37049074312&partnerID=MN8TOARS.
    Published • 10.1039/FT9959102179
  83. Ramalho, J. "Light metal ions in water: Quantal and classical simulations for 7Li+". Journal of Molecular Liquids 60 1-3 (1994): 237-249.
    Published • 10.1016/0167-7322(94)00747-0
  84. Ramalho, J. P. Prates; Cabral, B. J. Costa; Fernandes, F. M. S. Silva; Prates Ramalho, J.P.; Costa Cabral, B.J.; Silva Fernandes, F.M.S.. "Improved propagators for the path integral study of quantum systems". The Journal of Chemical Physics 98 4 (1993): 3300-3300. http://www.scopus.com/inward/record.url?eid=2-s2.0-0039382982&partnerID=MN8TOARS.
    Published • 10.1063/1.464101
  85. Prates Ramalho, J.P.; Costa Cabral, B.J.; Silva Fernandes, F.M.S.. "A Monte Carlo and transfer-matrix grid path-integral study of the vibrational structure of Br2 in solid argon". Chemical Physics Letters 184 1-3 (1991): 53-60. http://www.scopus.com/inward/record.url?eid=2-s2.0-0013020117&partnerID=MN8TOARS.
    10.1016/0009-2614(91)87163-6
  86. Ramalho, J.P.P.; Fernandes, F.M.S.. "The Transfer Matrix Grid Method for Quantum Partition Functions, Eigenvalues and Eigenfunctions". Zeitschrift fur Naturforschung - Section A Journal of Physical Sciences 45 9-10 (1990): 1193-1198. http://www.scopus.com/inward/record.url?eid=2-s2.0-20844458796&partnerID=MN8TOARS.
    10.1515/zna-1990-9-1019
Activities

Supervision

Thesis Title
Role
Degree Subject (Type)
Institution / Organization
2016 - 2019 Labelling of Proteinaceous Binders in Art
Co-supervisor
Universidade de Évora, Portugal

Jury of academic degree

Topic
Role
Candidate name (Type of degree)
Institution / Organization
2018 SIMULATION OF SUPRAMOLECULAR SYSTEMS FOR DRUG DELIVERY BASED ON INCLUSION COMPLEXE
(Thesis) Main arguer
Tânia Firmino Guerra Guerreiro da Cova (PhD)
Universidade de Coimbra, Portugal
2016 Tuning functionalized periodic mesoporous organosilicas for CO2/CH4 separation
(Thesis) Main arguer
Mirtha Alejandra de Oliveira Lourenço (PhD)
Universidade de Aveiro, Portugal
2016 CONSERVAÇÃO E RESTAURO DE AZULEJO: METODOLOGIAS DE INTERVENÇÃO VS INDICADORES DE COMPATIBILIDADE
(Thesis) Arguer
Marta Tamagnini Mendes (PhD)
Universidade de Évora, Portugal
2015 A Computational Study of Ionic Liquids Used In The Production of Fuels and Biofuels Marta Luísa Salsas Batista (PhD)
2014 The Van Der Walls Interactions in Graphitic Systems Karol Strutynski (PhD)
Universidade do Porto, Portugal
2013 Estudo teórico da estrutura e dinâmica de péptidos inibidores da fusão do HIV em água e membranas biológicas António Manuel Teixeira Martins do Canto (PhD)
2012 POTENTIAL ENERGY SURFACES AND DYNAMICS OF ATMOSPHERIC REACTIONS Breno Rodrigues Lamaghere Galvão (PhD)
Universidade de Coimbra, Portugal
2011 Optimização da Síntese Enzimática de Oligossacarídeos Natércia Fernandes Brás (PhD)
Universidade do Porto, Portugal
2011 Métodos Computacionais na Previsãoo de Propriedades Físico-Químicas de Sistemas Moleculares Alexandre Rodrigues Faria de Carvalho (PhD)
Universidade do Porto, Portugal
2011 THE PHOTODISSOCIATION OF FORMALDEHYDE: A QUANTUM CHEMISTRY AND DIRECT QUANTUM DYNAMICS STUDY Marta Luísa Afonso de Carvalho Araújo (PhD)
Universidade do Porto, Portugal
2010 Catalysis with Bis(Oxazoline), Mono(Oxazoline) and Diphosphine Ligand Elisabete da Palma Carreiro (PhD)
Universidade de Évora, Portugal
2007 Transições de Fase em Sistemas Iónicos. Modelos Teóricos e Simulação Computacional Pedro Celestino dos Reis Rodrigues (PhD)
Universidade de Lisboa, Portugal
2007 Theoretical Studies on Enzymes Maria de Fátima Assunção Lucas (PhD)
Universidade do Porto, Portugal
2006 Computational Study on Thiacalix[4]arenes Complexes Akapong Suwatanamala (PhD)
Universidade do Porto, Portugal
2003 Estudos Teóricos da Química de Interfaces Daniel José Viegas Antunes dos Santos (PhD)
Universidade do Porto, Portugal
2001 Estudos de Processos Electroquímicos em Solução Alfredo Jorge Palace Carvalho (PhD)
Universidade do Porto, Portugal
2000 Reacções de Transferência Iónica Através da Interface Entre Líquidos Imiscíveis Pedro Manuel Azevedo Alexandrino Fernandes (PhD)
Universidade do Porto, Portugal

Association member

Society Organization name Role
Current Sociedade Portuguesa de Química