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Identificação

Identificação pessoal

Nome completo
German Sastre

Nomes de citação

  • Sastre, German

Identificadores de autor

Ciência ID
8214-05A9-FA12
ORCID iD
0000-0003-0496-6331
Formação
Grau Classificação
1995/02/14
Concluído
 PhD Computational Chemistry (Postgraduate Certificate)
Universitat de València - Campus Burjassot-Paterna, Espanha
Percurso profissional

Ciência

Categoria Profissional
Instituição de acolhimento 		Empregador
2000/01/01 - Atual Investigador principal (carreira) (Investigação) Consejo Superior de Investigaciones Científicas, CSIC, Espanha
Instituto de Tecnología Química, Espanha
Produções

Publicações

Artigo em revista
  1. Sonia Sierra; M. Victoria Gomez; Ana I. Jiménez; Alexandra Pop; Cristian Silvestru; Maria Luisa Marín; Francisco Boscá; et al. "Stereoselective, Ruthenium-Photocatalyzed Synthesis of 1,2-Diaminotruxinic Bis-amino Acids from 4-Arylidene-5(4H)-oxazolones". The Journal of Organic Chemistry (2022): https://doi.org/10.1021/acs.joc.1c03092.
    10.1021/acs.joc.1c03092
  2. Santiago Leon; German Sastre. "Zeolite Phase Selectivity Using the Same Organic Structure-Directing Agent in Fluoride and Hydroxide Media". The Journal of Physical Chemistry C (2022): https://doi.org/10.1021/acs.jpcc.1c08688.
    10.1021/acs.jpcc.1c08688
  3. Zainab A. Alaithan; Nicholas Harrison; German Sastre. "Diffusivity of Propylene in One-Dimensional Medium-Pore Zeolites". The Journal of Physical Chemistry C (2021): https://doi.org/10.1021/acs.jpcc.1c04090.
    10.1021/acs.jpcc.1c04090
  4. German Sastre; Jörg Kärger; Douglas M. Ruthven. "Surface barriers and symmetry of adsorption and desorption processes". Adsorption 27 5 (2021): 777-785. https://doi.org/10.1007/s10450-020-00260-1.
    10.1007/s10450-020-00260-1
  5. Iria Bolaño Losada; Pablo Grobas-Illobre; Alechania Misturini; Julio Polaina; Yohanna Seminovski; German Sastre. "Separation of an aqueous mixture of 6-kestose/sucrose with zeolites: A molecular dynamics simulation". Microporous and Mesoporous Materials 319 (2021): 111031-111031. https://doi.org/10.1016/j.micromeso.2021.111031.
    10.1016/j.micromeso.2021.111031
  6. Zhiqiang Liu; Jiamin Yuan; Jasper M. van Baten; Jian Zhou; Xiaomin Tang; Chao Zhao; Wei Chen; et al. "Synergistically enhance confined diffusion by continuum intersecting channels in zeolites". Science Advances 7 11 (2021): https://doi.org/10.1126/sciadv.abf0775.
    10.1126/sciadv.abf0775
  7. Bahram Ghanbari; Fatemeh Kazemi Zangeneh; German Sastre; Maryam Moeinian; Sina Marhabaie; Zahra Taheri Rizi. "Computational elucidation of the aging time effect on zeolite synthesis selectivity in the presence of water and diquaternary ammonium iodide". Physical Chemistry Chemical Physics (2021): https://doi.org/10.1039/D1CP01921J.
    10.1039/D1CP01921J
  8. Eduardo Pérez-Botella; Alechania Misturini; Andrés Sala; Miguel Palomino; Avelino Corma; German Sastre; Susana Valencia; Fernando Rey. "Insights into Adsorption of Linear, Monobranched, and Dibranched Alkanes on Pure Silica STW Zeolite as a Promising Material for Their Separation". The Journal of Physical Chemistry C 124 49 (2020): 26821-26829. https://doi.org/10.1021/acs.jpcc.0c08517.
    10.1021/acs.jpcc.0c08517
  9. German Sastre. "Look beneath the surface". Nature Materials 19 10 (2020): 1040-1041. https://doi.org/10.1038/s41563-020-0771-z.
    10.1038/s41563-020-0771-z
  10. Santiago León; German Sastre. "Computational Screening of Structure-Directing Agents for the Synthesis of Pure Silica ITE Zeolite". The Journal of Physical Chemistry Letters 11 15 (2020): 6164-6167. https://doi.org/10.1021/acs.jpclett.0c01734.
    10.1021/acs.jpclett.0c01734
  11. María Gálvez-Llompart; Jorge Gálvez; Fernando Rey; German Sastre. "Identification of New Templates for the Synthesis of BEA, BEC, and ISV Zeolites Using Molecular Topology and Monte Carlo Techniques". Journal of Chemical Information and Modeling 60 6 (2020): 2819-2829. https://doi.org/10.1021/acs.jcim.0c00231.
    10.1021/acs.jcim.0c00231
  12. Pieter Cnudde; Ruben Demuynck; Steven Vandenbrande; Michel Waroquier; German Sastre; Veronique Van Speybroeck. "Light Olefin Diffusion during the MTO Process on H-SAPO-34: A Complex Interplay of Molecular Factors". Journal of the American Chemical Society 142 13 (2020): 6007-6017. https://doi.org/10.1021/jacs.9b10249.
    10.1021/jacs.9b10249
  13. M. Jiménez-Ruiz; D. S. Gahle; T. Lemishko; S. Valencia; G. Sastre; F. Rey. "Evidence of Hydronium Formation in Water–Chabazite Zeolite Using Inelastic Neutron Scattering Experiments and ab Initio Molecular Dynamics Simulations". The Journal of Physical Chemistry C 124 9 (2020): 5436-5443. https://doi.org/10.1021/acs.jpcc.9b11081.
    10.1021/acs.jpcc.9b11081
  14. Cristian-R. Boruntea; German Sastre; Lars F. Lundegaard; Avelino Corma; Peter N. R. Vennestrøm. "Synthesis of High-Silica Erionite Driven by Computational Screening of Hypothetical Zeolites". Chemistry of Materials 31 22 (2019): 9268-9276. https://doi.org/10.1021/acs.chemmater.9b01229.
    10.1021/acs.chemmater.9b01229
  15. German Sastre; Jörg Kärger; Douglas M. Ruthven. "Diffusion Path Reversibility Confirms Symmetry of Surface Barriers". The Journal of Physical Chemistry C 123 32 (2019): 19596-19601. https://doi.org/10.1021/acs.jpcc.9b04528.
    10.1021/acs.jpcc.9b04528
  16. "Computational screening of structure directing agents for the synthesis of zeolites. A simplified model". Zeitschrift für Kristallographie - Crystalline Materials (2019): http://dx.doi.org/10.1515/zkri-2018-2132.
    10.1515/zkri-2018-2132
  17. Paula Miro; Miguel Gomez-Mendoza; Germán Sastre; M. Consuelo Cuquerella; Miguel A. Miranda; M. Luisa Marin. "Generation of the Thymine Triplet State by Through-Bond Energy Transfer". Chemistry – A European Journal (2019): https://doi.org/10.1002/chem.201900830.
    10.1002/chem.201900830
  18. Hana Bunzen; Felicitas Kolbe; Andreas Kalytta-Mewes; German Sastre; Eike Brunner; Dirk Volkmer. "Achieving Large Volumetric Gas Storage Capacity in Metal–Organic Frameworks by Kinetic Trapping: A Case Study of Xenon Loading in MFU-4". Journal of the American Chemical Society 140 32 (2018): 10191-10197. https://doi.org/10.1021/jacs.8b04582.
    10.1021/jacs.8b04582
  19. Tetiana Lemishko; Mónica Jiménez-Ruiz; Fernando Rey; Susana Valencia; Teresa Blasco; Alejandro Vidal Moya; German Sastre. "Inelastic Neutron Scattering Study of the Aluminum and Brønsted Site Location in Aluminosilicate LTA Zeolites". The Journal of Physical Chemistry C 122 21 (2018): 11450-11454. https://doi.org/10.1021/acs.jpcc.8b02882.
    10.1021/acs.jpcc.8b02882
  20. Jordi Toda; German Sastre. "Diffusion of Trimethylbenzenes, Toluene, and Xylenes in UWY Zeolite as a Catalyst for Transalkylation of Trimethylbenzenes with Toluene". The Journal of Physical Chemistry C 122 14 (2018): 7885-7897. https://doi.org/10.1021/acs.jpcc.7b10407.
    10.1021/acs.jpcc.7b10407
  21. German Sastre; Jörg Kärger; Douglas M. Ruthven. "Molecular Dynamics Study of Diffusion and Surface Permeation of Benzene in Silicalite". The Journal of Physical Chemistry C 122 13 (2018): 7217-7225. https://doi.org/10.1021/acs.jpcc.8b00520.
    10.1021/acs.jpcc.8b00520
  22. "Crystal structure evaluation: calculating relative stabilities and other criteria: general discussion". Faraday Discussions (2018): http://dx.doi.org/10.1039/c8fd90031k.
    10.1039/c8fd90031k
  23. Alejandro Cabrera-García; Elisa Checa-Chavarria; Jesús Pacheco-Torres; Ángela Bernabeu-Sanz; Alejandro Vidal-Moya; Eva Rivero-Buceta; Germán Sastre; Eduardo Fernández; Pablo Botella. "Engineered contrast agents in a single structure for T1–T2 dual magnetic resonance imaging". Nanoscale (2018): https://doi.org/10.1039/C7NR07948F.
    10.1039/C7NR07948F
  24. "Structure searching methods: general discussion". Faraday Discussions (2018): http://dx.doi.org/10.1039/c8fd90030b.
    10.1039/c8fd90030b
  25. "Applications of crystal structure prediction – inorganic and network structures: general discussion". Faraday Discussions (2018): http://dx.doi.org/10.1039/c8fd90034e.
    10.1039/c8fd90034e
  26. Xuehua Liu; Soledad Valero; Estefanía Argente; German Sastre. "Zeolite structure determination using genetic algorithms and geometry optimisation". Faraday Discussions (2018): https://doi.org/10.1039/C8FD00035B.
    10.1039/C8FD00035B
  27. Diego Bermúdez; German Sastre. "Calculation of pore diameters in zeolites". Theoretical Chemistry Accounts 136 10 (2017): https://doi.org/10.1007/s00214-017-2143-6.
    10.1007/s00214-017-2143-6
  28. Taku Matsuoka; Laurent Baumes; Naonobu Katada; Abhijit Chatterjee; German Sastre. "Selecting strong Brønsted acid zeolites through screening from a database of hypothetical frameworks". Physical Chemistry Chemical Physics 19 22 (2017): 14702-14707. https://doi.org/10.1039/C7CP01778B.
    10.1039/C7CP01778B
  29. Mónica Giménez-Marqués; Néstor Calvo Galve; Miguel Palomino; Susana Valencia; Fernando Rey; Germán Sastre; Iñigo J. Vitórica-Yrezábal; et al. "Gas confinement in compartmentalized coordination polymers for highly selective sorption". Chemical Science 8 4 (2017): 3109-3120. https://doi.org/10.1039/C6SC05122G.
    10.1039/C6SC05122G
  30. Martínez-Armero, M.E.; Moliner, M.; Sastre, G.; Rey, F.; Martínez, C.; Corma, A.. "ITQ-39 zeolite, an efficient catalyst for the conversion of low value naphtha fractions into diesel fuel: The role of pore size on molecular diffusion and reactivity". Journal of Catalysis 333 (2016): 127-138. http://www.scopus.com/inward/record.url?eid=2-s2.0-84947998701&partnerID=MN8TOARS.
    10.1016/j.jcat.2015.10.024
  31. Van Yperen-De Deyne, A.; Hendrickx, K.; Vanduyfhuys, L.; Sastre, G.; Van Der Voort, P.; Van Speybroeck, V.; Hemelsoet, K.. "Vibrational fingerprint of the absorption properties of UiO-type MOF materials". Theoretical Chemistry Accounts 135 4 (2016): http://www.scopus.com/inward/record.url?eid=2-s2.0-84961708251&partnerID=MN8TOARS.
    10.1007/s00214-016-1842-8
  32. Sastre, G.. "Confinement effects in methanol to olefins catalysed by zeolites: A computational review". Frontiers of Chemical Science and Engineering (2016): 1-14. http://www.scopus.com/inward/record.url?eid=2-s2.0-84956986152&partnerID=MN8TOARS.
    10.1007/s11705-016-1557-3
  33. Paula Miro; Ignacio Vayá; Germán Sastre; M. Consuelo Jiménez; M. Luisa Marin; Miguel A. Miranda. "Triplet energy management between two signaling units through cooperative rigid scaffolds". Chemical Communications 52 4 (2016): 713-716. https://doi.org/10.1039/C5CC08102E.
    10.1039/C5CC08102E
  34. Tetiana Lemishko; Jorge Simancas; Manuel Hernández-Rodríguez; Mónica Jiménez-Ruiz; German Sastre; Fernando Rey. "An INS study of entrapped organic cations within the micropores of zeolite RTH". Physical Chemistry Chemical Physics 18 26 (2016): 17244-17252. https://doi.org/10.1039/C6CP00971A.
    10.1039/C6CP00971A
  35. Nuin, E.; Sastre, G.; Pischel, U.; Andreu, I.; Miranda, M.A.. "Configuration-Dependent Photoinduced Electron Transfer in Diastereomeric Naphthalene-Amino-Naphthalene Triads". Chemistry - A European Journal 21 37 (2015): 12940-12946. http://www.scopus.com/inward/record.url?eid=2-s2.0-84940460044&partnerID=MN8TOARS.
    10.1002/chem.201501008
  36. Toda, J.; Corma, A.; Abudawoud, R.H.; Elanany, M.S.; Al-Zahrani, I.M.; Sastre, G.. "Influence of force fields on the selective diffusion of para -xylene over ortho -xylene in 10-ring zeolites". Molecular Simulation 41 16-17 (2015): 1438-1448. http://www.scopus.com/inward/record.url?eid=2-s2.0-84941413511&partnerID=MN8TOARS.
    10.1080/08927022.2015.1047370
  37. Andreu, I.; Morera, I.; Palumbo, F.; Sastre, G.; Bosca, F.; Miranda, M.A.. "Steric shielding vs. s-p Orbital interactions in triplet-triplet energy transfer". Chemical Science 6 7 (2015): 4035-4041. http://www.scopus.com/inward/record.url?eid=2-s2.0-84935904116&partnerID=MN8TOARS.
    10.1039/c5sc00823a
  38. Boscá, F.; Sastre, G.; Andreu, J.M.; Jornet, D.; Tormos, R.; Miranda, M.A.. "Drug-tubulin interactions interrogated by transient absorption spectroscopy". RSC Advances 5 61 (2015): 49451-49458. http://www.scopus.com/inward/record.url?eid=2-s2.0-84930960214&partnerID=MN8TOARS.
    10.1039/c5ra05636e
  39. Ghysels, A.; Moors, S.L.C.; Hemelsoet, K.; De Wispelaere, K.; Waroquier, M.; Sastre, G.; Van Speybroeck, V.. "Shape-Selective Diffusion of Olefins in 8-Ring Solid Acid Microporous Zeolites". Journal of Physical Chemistry C 119 41 (2015): 23721-23734. http://www.scopus.com/inward/record.url?eid=2-s2.0-84944404784&partnerID=MN8TOARS.
    10.1021/acs.jpcc.5b06010
  40. Liu, X.; Valero, S.; Argente, E.; Botti, V.; Sastre, G.. "The importance of T¿T¿T angles in the feasibility of zeolites". Zeitschrift fur Kristallographie - Crystalline Materials 230 5 (2015): 291-299. http://www.scopus.com/inward/record.url?eid=2-s2.0-84941337556&partnerID=MN8TOARS.
    10.1515/zkri-2014-1801
  41. Martinez-Franco, R.; Sun, J.; Sastre, G.; Yun, Y.; Zou, X.; Moliner, M.; Corma, A.. "Supra-molecular assembly of aromatic proton sponges to direct the crystallization of extra-large-pore zeotypes". Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 470 2166 (2014): http://www.scopus.com/inward/record.url?eid=2-s2.0-84899851494&partnerID=MN8TOARS.
    10.1098/rspa.2014.0107
  42. Gomez, D.A.; Toda, J.; Sastre, G.. "Screening of hypothetical metal-organic frameworks for H2 storage". Physical Chemistry Chemical Physics 16 35 (2014): 19001-19010. http://www.scopus.com/inward/record.url?eid=2-s2.0-84906233591&partnerID=MN8TOARS.
    10.1039/c4cp01848f
  43. Sippel, P.; Denysenko, D.; Loidl, A.; Lunkenheimer, P.; Sastre, G.; Volkmer, D.. "Dielectric relaxation processes, electronic structure, and band gap engineering of MFU-4-type metal-organic frameworks: Towards a rational design of semiconducting microporous materials". Advanced Functional Materials 24 25 (2014): 3885-3896. http://www.scopus.com/inward/record.url?eid=2-s2.0-84903521303&partnerID=MN8TOARS.
    10.1002/adfm.201400083
  44. Sastre, G.; Van Den Bergh, J.; Kapteijn, F.; Denysenko, D.; Volkmer, D.. "Unveiling the mechanism of selective gate-driven diffusion of CO 2 over N2 in MFU-4 metal-organic framework". Dalton Transactions 43 25 (2014): 9612-9619. http://www.scopus.com/inward/record.url?eid=2-s2.0-84902075704&partnerID=MN8TOARS.
    10.1039/c4dt00365a
  45. Sastre, G.. "Computational study of diffusion of propane in small pore acidic zeotypes AFX and AEI". Catalysis Today 226 (2014): 25-36. http://www.scopus.com/inward/record.url?eid=2-s2.0-84897641544&partnerID=MN8TOARS.
    10.1016/j.cattod.2013.07.021
  46. Nuin, E.; Jiménez, M.C.; Sastre, G.; Andreu, I.; Miranda, M.A.. "Drug-drug interactions within protein cavities probed by triplet-triplet energy transfer". Journal of Physical Chemistry Letters 4 10 (2013): 1603-1607. http://www.scopus.com/inward/record.url?eid=2-s2.0-84878048171&partnerID=MN8TOARS.
    10.1021/jz400640s
  47. Niwa, M.; Suzuki, K.; Morishita, N.; Sastre, G.; Okumura, K.; Katada, N.. "Dependence of cracking activity on the Brønsted acidity of y zeolite: DFT study and experimental confirmation". Catalysis Science and Technology 3 8 (2013): 1919-1927. http://www.scopus.com/inward/record.url?eid=2-s2.0-84880033245&partnerID=MN8TOARS.
    10.1039/c3cy00195d
  48. Jordá, J.L.; Rey, F.; Sastre, G.; Valencia, S.; Palomino, M.; Corma, A.; Segura, A.; et al. "Synthesis of a novel zeolite through a pressure-induced reconstructive phase transition process". Angewandte Chemie - International Edition 52 40 (2013): 10458-10462. http://www.scopus.com/inward/record.url?eid=2-s2.0-84884885093&partnerID=MN8TOARS.
    10.1002/anie.201305230
  49. Schmieder, P.; Denysenko, D.; Grzywa, M.; Baumgärtner, B.; Senkovska, I.; Kaskel, S.; Sastre, G.; Van Wüllen, L.; Volkmer, D.. "CFA-1: The first chiral metal-organic framework containing Kuratowski-type secondary building units". Dalton Transactions 42 30 (2013): 10786-10797. http://www.scopus.com/inward/record.url?eid=2-s2.0-84882978578&partnerID=MN8TOARS.
    10.1039/c3dt50787d
  50. Gomez, D.A.; Combariza, A.F.; Sastre, G.. "Confinement effects in the hydrogen adsorption on paddle wheel containing metal-organic frameworks". Physical Chemistry Chemical Physics 14 7 (2012): 2508-2517. http://www.scopus.com/inward/record.url?eid=2-s2.0-84856690725&partnerID=MN8TOARS.
    10.1039/c2cp23146h
  51. Bushuev, Y.G.; Sastre, G.; De Julián-Ortiz, J.V.; Gálvez, J.. "Water-hydrophobic zeolite systems". Journal of Physical Chemistry C 116 47 (2012): 24916-24929. http://www.scopus.com/inward/record.url?eid=2-s2.0-84870397858&partnerID=MN8TOARS.
    10.1021/jp306188m
  52. Suzuki, K.; Nishio, T.; Katada, N.; Sastre, G.; Niwa, M.. "Ammonia IRMS-TPD measurements on Brønsted acidity of proton-formed SAPO-34". Physical Chemistry Chemical Physics 13 8 (2011): 3311-3318. http://www.scopus.com/inward/record.url?eid=2-s2.0-79951495823&partnerID=MN8TOARS.
    10.1039/c0cp00961j
  53. Combariza, A.F.; Sastre, G.; Corma, A.. "Molecular dynamics simulations of the diffusion of small chain hydrocarbons in 8-ring zeolites". Journal of Physical Chemistry C 115 4 (2011): 875-884. http://www.scopus.com/inward/record.url?eid=2-s2.0-79952716099&partnerID=MN8TOARS.
    10.1021/jp102262n
  54. Combariza, A.F.; Sastre, G.. "Influence of zeolite surface in the sorption of methane from molecular dynamics". Journal of Physical Chemistry C 115 28 (2011): 13751-13758. http://www.scopus.com/inward/record.url?eid=2-s2.0-79960413986&partnerID=MN8TOARS.
    10.1021/jp202043t
  55. Liu, Y.-Y.; Grzywa, M.; Tonigold, M.; Sastre, G.; Schüttrigkeit, T.; Leeson, N.S.; Volkmer, D.. "Photophysical properties of Kuratowski-type coordination compounds [M IIZn4Cl4(Me2bta)6] (MII = Zn or Ru) featuring long-lived excited electronic states". Dalton Transactions 40 22 (2011): 5926-5938. http://www.scopus.com/inward/record.url?eid=2-s2.0-79957683691&partnerID=MN8TOARS.
    10.1039/c0dt01750g
  56. Rohacova, J.; Sastre, G.; Marin, M.L.; Miranda, M.A.. "Dansyl labeling to modulate the relative affinity of bile acids for the binding sites of human serum albumin". Journal of Physical Chemistry B 115 35 (2011): 10518-10524. http://www.scopus.com/inward/record.url?eid=2-s2.0-80052316719&partnerID=MN8TOARS.
    10.1021/jp201788d
  57. Bushuev, Y.G.; Sastre, G.. "Atomistic simulation of water intrusion-extrusion in ITQ-4 (IFR) and ZSM-22 (TON): The role of silanol defects". Journal of Physical Chemistry C 115 44 (2011): 21942-21953. http://www.scopus.com/inward/record.url?eid=2-s2.0-80455158274&partnerID=MN8TOARS.
    10.1021/jp207020w
  58. Corma, A.; Díaz, U.; García, T.; Sastre, G.; Velty, A.. "Multifunctional hybrid organic-inorganic catalytic materials with a hierarchical system of well-defined micro- and mesopores". Journal of the American Chemical Society 132 42 (2010): 15011-15021. http://www.scopus.com/inward/record.url?eid=2-s2.0-78649744979&partnerID=MN8TOARS.
    10.1021/ja106272z
  59. Bushuev, Y.G.; Sastre, G.; De Julián-Ortiz, J.V.. "The structural directing role of water and hydroxyl groups in the synthesis of beta zeolite polymorphs". Journal of Physical Chemistry C 114 1 (2010): 345-356. http://www.scopus.com/inward/record.url?eid=2-s2.0-75149177617&partnerID=MN8TOARS.
    10.1021/jp907694g
  60. Sastre, G.; Katada, N.; Niwa, M.. "Computational study of brønsted acidity of mordenite. Effect of the electric field on the infrared OH stretching frequencies". Journal of Physical Chemistry C 114 36 (2010): 15424-15431. http://www.scopus.com/inward/record.url?eid=2-s2.0-77956520368&partnerID=MN8TOARS.
    10.1021/jp104316e
  61. Simancas, R.; Dari, D.; Velamazán, N.; Navarro, M.T.; Cantín, A.; Jordá, J.L.; Sastre, G.; Corma, A.; Rey, F.. "Modular organic structure-directing agents for the synthesis of zeolites". Science 330 6008 (2010): 1219-1222. http://www.scopus.com/inward/record.url?eid=2-s2.0-78649396498&partnerID=MN8TOARS.
    10.1126/science.1196240
  62. Katada, N.; Suzuki, K.; Noda, T.; Sastre, G.; Niwa, M.. "Correlation between brønsted acid strength and local structure in zeolites". Journal of Physical Chemistry C 113 44 (2009): 19208-19217. http://www.scopus.com/inward/record.url?eid=2-s2.0-70449591846&partnerID=MN8TOARS.
    10.1021/jp903788n
  63. Bushuev, Y.G.; Sastre, G.. "Atomistic simulations of structural defects and water occluded in SSZ-74 zeolite". Journal of Physical Chemistry C 113 25 (2009): 10877-10886. http://www.scopus.com/inward/record.url?eid=2-s2.0-67650726894&partnerID=MN8TOARS.
    10.1021/jp9013306
  64. Suzuki, K.; Sastre, G.; Katada, N.; Niwa, M.. "Periodic DFT calculation of the energy of ammonia adsorption on zeolite Brønsted acid sites to support the ammonia IRMS-TPD experiment". Chemistry Letters 38 4 (2009): 354-355. http://www.scopus.com/inward/record.url?eid=2-s2.0-67650458444&partnerID=MN8TOARS.
    10.1246/cl.2009.354
  65. Sastre, G.; Corma, A.. "Erratum: Additions and corrections (Analysis of Ring Counting in Tetracoordinated Nets (2007) 113C, (9431))". Journal of Physical Chemistry C 113 21 (2009): http://www.scopus.com/inward/record.url?eid=2-s2.0-67649207275&partnerID=MN8TOARS.
    10.1021/jp903738w
  66. Sastre, G.; Corma, A.. "The confinement effect in zeolites". Journal of Molecular Catalysis A: Chemical 305 1-2 (2009): 3-7. http://www.scopus.com/inward/record.url?eid=2-s2.0-67349166135&partnerID=MN8TOARS.
    10.1016/j.molcata.2008.10.042
  67. Sastre, G.; Corma, A.. "Topological descriptor for oxygens in zeolites. analysis of ring counting in tetracoordinated nets". Journal of Physical Chemistry C 113 16 (2009): 6398-6405. http://www.scopus.com/inward/record.url?eid=2-s2.0-67049162053&partnerID=MN8TOARS.
    10.1021/jp8100128
  68. Combariza, A.F.; Sastre, G.; Corma, A.. "Propane/propylene diffusion in zeolites: Framework dynamics". Journal of Physical Chemistry C 113 26 (2009): 11246-11253. http://www.scopus.com/inward/record.url?eid=2-s2.0-67649853481&partnerID=MN8TOARS.
    10.1021/jp903245j
  69. Suzuki, K.; Noda, T.; Sastre, G.; Katada, N.; Niwa, M.. "Periodic density functional calculation on the brønsted acidity of modified Y-type zeolite". Journal of Physical Chemistry C 113 14 (2009): 5672-5680. http://www.scopus.com/inward/record.url?eid=2-s2.0-65249141719&partnerID=MN8TOARS.
    10.1021/jp8104562
  70. Gomez, D.A.; Combariza, A.F.; Sastre, G.. "Quantum-chemistry calculations of hydrogen adsorption in MOF-5 (Physical Chemistry Chemical Physics (2009) 11 DOI: 10.1039/b909021e)". Physical Chemistry Chemical Physics 11 48 (2009): http://www.scopus.com/inward/record.url?eid=2-s2.0-71749089699&partnerID=MN8TOARS.
    10.1039/b924313p
  71. Gomez, D.A.; Combariza, A.F.; Sastre, G.. "Quantum-chemistry calculations of hydrogen adsorption in MOF-5". Physical Chemistry Chemical Physics 11 40 (2009): 9250-9258. http://www.scopus.com/inward/record.url?eid=2-s2.0-70350023029&partnerID=MN8TOARS.
    10.1039/b909021e
  72. Corma, A.; Diaz-Cabanas, M.J.; Jorda, J.L.; Rey, F.; Sastre, G.; Strohmaier, K.G.. "A zeolitic structure (ITQ-34) with connected 9- and 10-ring channels obtained with phosphonium cations as structure directing agents". Journal of the American Chemical Society 130 49 (2008): 16482-16483. http://www.scopus.com/inward/record.url?eid=2-s2.0-57549085003&partnerID=MN8TOARS.
    10.1021/ja806903c
  73. Moliner, M.; Serna, P.; Cantín, A.; Sastre, G.; Díaz-Cabanas, M.J.; Corma, A.. "Synthesis of the ti-silicate form of BEC polymorph of ß-zeolite assisted by molecular modeling". Journal of Physical Chemistry C 112 49 (2008): 19547-19554. http://www.scopus.com/inward/record.url?eid=2-s2.0-58149340139&partnerID=MN8TOARS.
    10.1021/jp805400u
  74. Sastre, G.; Katada, N.; Suzuki, K.; Niwa, M.. "Computational study of brønsted acidity of faujasite. effect of the al content on the infrared OH stretching frequencies". Journal of Physical Chemistry C 112 49 (2008): 19293-19301. http://www.scopus.com/inward/record.url?eid=2-s2.0-64349099089&partnerID=MN8TOARS.
    10.1021/jp807623m
  75. Suzuki, K.; Sastre, G.; Katada, N.; Niwa, M.. "Ammonia IRMS-TPD measurements and DFT calculation on acidic hydroxyl groups in CHA-type zeolites". Physical Chemistry Chemical Physics 9 45 (2007): 5980-5987. http://www.scopus.com/inward/record.url?eid=2-s2.0-36248997643&partnerID=MN8TOARS.
    10.1039/b711961e
  76. Sastre, G.. "A computational chemistry insight in the role of structure directing agents in the synthesis of zeolites". Physical Chemistry Chemical Physics 9 9 (2007): 1052-1058. http://www.scopus.com/inward/record.url?eid=2-s2.0-33847357888&partnerID=MN8TOARS.
    10.1039/b615035g
  77. Sastre, G.; Lewis, D.W.. "Physical Chemistry Chemical Physics: Editorial". Physical Chemistry Chemical Physics 9 9 (2007): http://www.scopus.com/inward/record.url?eid=2-s2.0-33847361991&partnerID=MN8TOARS.
    10.1039/b701265a
  78. Climent, M.J.; Corma, A.; Domínguez, I.; Iborra, S.; Sabater, M.J.; Sastre, G.. "Gem-diamines as highly active organocatalysts for carbon-carbon bond formation". Journal of Catalysis 246 1 (2007): 136-146. http://www.scopus.com/inward/record.url?eid=2-s2.0-33846217703&partnerID=MN8TOARS.
    10.1016/j.jcat.2006.11.029
  79. Suzuki, K.; Sastre, G.; Katada, N.; Niwa, M.. "Quantitative measurements of brønsted acidity of zeolites by ammonia IRMS-TPD method and density functional calculation". Chemistry Letters 36 8 (2007): 1034-1035. http://www.scopus.com/inward/record.url?eid=2-s2.0-34548304637&partnerID=MN8TOARS.
    10.1246/cl.2007.1034
  80. Burton, A.W.; Pradhan, A.; Sastre, G.. "Further investigations into "Zeolite synthesis using flexible diquaternary alkylammonium ions (CnH2n+1)2HN+(CH2 )5N+H(CnH2n+1)2 with n = 1-5 as structure-directing agents"". Microporous and Mesoporous Materials 95 1-3 (2006): 366-371. http://www.scopus.com/inward/record.url?eid=2-s2.0-33748886490&partnerID=MN8TOARS.
    10.1016/j.micromeso.2006.05.028
  81. Pulido, A.; Corma, A.; Sastre, G.. "Computational study of location and role of fluoride in zeolite structures". Journal of Physical Chemistry B 110 47 (2006): 23951-23961. http://www.scopus.com/inward/record.url?eid=2-s2.0-33846056103&partnerID=MN8TOARS.
    10.1021/jp064278a
  82. Llopis, F.J.; Sastre, G.; Corma, A.. "Isomerization and disproportionation of m-xylene in a zeolite with 9- and 10-membered ring pores: Molecular dynamics and catalytic studies". Journal of Catalysis 242 1 (2006): 195-206. http://www.scopus.com/inward/record.url?eid=2-s2.0-33746027295&partnerID=MN8TOARS.
    10.1016/j.jcat.2006.05.034
  83. Boronat, M.; Corma, A.; Renz, M.; Sastre, G.; Viruela, P.M.. "A multisite molecular mechanism for Baeyer-Villiger oxidations on solid catalysts using environmentally Friendly H2O2 as oxidant". Chemistry - A European Journal 11 23 (2005): 6905-6915. http://www.scopus.com/inward/record.url?eid=2-s2.0-27944447663&partnerID=MN8TOARS.
    10.1002/chem.200500184
  84. Sastre, G.; Pulido, A.; Corma, A.. "Pentacoordinated germanium in AST zeolite synthesised in fluoride media. A 19F NMR validated computational study". Chemical Communications 18 (2005): 2357-2359. http://www.scopus.com/inward/record.url?eid=2-s2.0-19944384585&partnerID=MN8TOARS.
    10.1039/b419131e
  85. Gribov, E.N.; Sastre, G.; Corma, A.. "Influence of pore dimension and sorption configuration on the heat of sorption of hexane on monodimensional siliceous zeolites". Journal of Physical Chemistry B 109 50 (2005): 23794-23803. http://www.scopus.com/inward/record.url?eid=2-s2.0-30544447048&partnerID=MN8TOARS.
    10.1021/jp052462a
  86. Leiva, S.; Sabater, M.J.; Valencia, S.; Sastre, G.; Fornés, V.; Rey, F.; Corma, A.. "A new synthesis method for the preparation of ITQ-7 zeolites and the characterisation of the resulting materials". Comptes Rendus Chimie 8 3-4 (2005): 369-378. http://www.scopus.com/inward/record.url?eid=2-s2.0-17644413785&partnerID=MN8TOARS.
    10.1016/j.crci.2005.01.010
  87. Sastre, G.; Gale, J.D.. "Topological and geometrical characterization of zeotypes with a free software code called zeotsites: The case study of Germanium location in octadecasil". Studies in Surface Science and Catalysis 154 B (2004): 1261-1266. http://www.scopus.com/inward/record.url?eid=2-s2.0-11844256941&partnerID=MN8TOARS.
  88. Blasco, T.; Corma, A.; Díaz-Cabañas, M.J.; Rey, F.; Rius, J.; Sastre, G.; Vidal-Moya, J.A.. "Synthesis, characterization, and framework heteroatom localization in ITQ-21". Journal of the American Chemical Society 126 41 (2004): 13414-13423. http://www.scopus.com/inward/record.url?eid=2-s2.0-6044254960&partnerID=MN8TOARS.
    10.1021/ja047990z
  89. Llopis, F.J.; Sastre, G.; Corma, A.. "Xylene isomerization and aromatic alkylation in zeolites NU-87, SSZ-33, ß, and ZSM-5: Molecular dynamics and catalytic studies". Journal of Catalysis 227 1 (2004): 227-241. http://www.scopus.com/inward/record.url?eid=2-s2.0-4344662044&partnerID=MN8TOARS.
    10.1016/j.jcat.2004.07.014
  90. Cantín, A.; Corma, A.; Díaz-Cabanas, M.J.; Rey, F.; Sastre, G.. "A new synthesis route of the tridirectional 12 ring channel zeolite ITQ-7". Studies in Surface Science and Catalysis 154 A (2004): 481-488. http://www.scopus.com/inward/record.url?eid=2-s2.0-11844294007&partnerID=MN8TOARS.
  91. Sastre, G.; Pulido, A.; Castañeda, R.; Corma, A.. "Effect of the germanium incorporation in the synthesis of EU-1, ITQ-13, ITQ-22, and ITQ-24 zeolites". Journal of Physical Chemistry B 108 26 (2004): 8830-8835. http://www.scopus.com/inward/record.url?eid=2-s2.0-3142694176&partnerID=MN8TOARS.
    10.1021/jp0378438
  92. Corma, A.; Giménez, I.; Leiva, S.; Rey, F.; Sabater, M.J.; Sastre, G.; Valencia, S.. "An study of cyclohexylpyrrolidine-derived quaternary organic cations as structure directing agents for synthesis of zeolites". Studies in Surface Science and Catalysis 154 A (2004): 265-274. http://www.scopus.com/inward/record.url?eid=2-s2.0-11844305581&partnerID=MN8TOARS.
  93. Sastre, G.; Leiva, S.; Sabater, M.J.; Gimenez, I.; Rey, F.; Valencia, S.; Corma, A.. "Computational and experimental approach to the role of structure-directing agents in the synthesis of zeolites: The case of cyclohexyl alkyl pyrrolidinium salts in the synthesis of ß, EU-1, ZSM-11, and ZSM-12 zeolites". Journal of Physical Chemistry B 107 23 (2003): 5432-5440. http://www.scopus.com/inward/record.url?eid=2-s2.0-0037663802&partnerID=MN8TOARS.
  94. Botella, P.; Corma, A.; Navarro, M.T.; Rey, F.; Sastre, G.. "On the shape selective acylation of 2-methoxynaphthalene over polymorph C of Beta (ITQ-17)". Journal of Catalysis 217 2 (2003): 406-416. http://www.scopus.com/inward/record.url?eid=2-s2.0-0141787941&partnerID=MN8TOARS.
    10.1016/S0021-9517(03)00053-8
  95. Sastre, G.; Gale, J.D.. "Derivation of an interatomic potential for germanium- and silicon-containing zeolites and its application to the study of the structures of octadecasil, ASU-7, and ASU-9 materials". Chemistry of Materials 15 9 (2003): 1788-1796. http://www.scopus.com/inward/record.url?eid=2-s2.0-0038370168&partnerID=MN8TOARS.
    10.1021/cm021262y
  96. Sastre, G.; Corma, A.. "Ordinary diffusion and single file diffusion in zeolites with monodimensional channels. Benzene and n-butane in ITQ-4 and L zeolites". Topics in Catalysis 24 1-4 (2003): 7-12. http://www.scopus.com/inward/record.url?eid=2-s2.0-0348164516&partnerID=MN8TOARS.
    10.1023/B:TOCA.0000003070.58885.d0
  97. Sastre, G.; Fornes, V.; Corma, A.. "On the preferential location of Al and proton siting in zeolites: A computational and infrared study". Journal of Physical Chemistry B 106 3 (2002): 701-708. http://www.scopus.com/inward/record.url?eid=2-s2.0-0037165445&partnerID=MN8TOARS.
    10.1021/jp013189p
  98. Sastre, G.; Catlow, C.R.A.; Corma, A.. "Influence of the intermolecular interactions on the mobility of heptane in the supercages of MCM-22 zeolite. A molecular dynamics study". Journal of Physical Chemistry B 106 5 (2002): 956-962. http://www.scopus.com/inward/record.url?eid=2-s2.0-0037034399&partnerID=MN8TOARS.
    10.1021/jp013589c
  99. Arribas, M.A.; Martínez, A.; Sastre, G.. "Simultaneous hydrogenation and ring opening of aromatics for diesel upgrading on Pt/zeolite catalysts. The influence of zeolite pore topology and reactant on catalyst performance". Studies in Surface Science and Catalysis 142 B (2002): 1015-1022. http://www.scopus.com/inward/record.url?eid=2-s2.0-0036942090&partnerID=MN8TOARS.
  100. Sastre, G.; Vidal-Moya, J.A.; Blasco, T.; Rius, J.; Jordá, J.L.; Navarro, M.T.; Rey, F.; Corma, A.. "Preferential location of Ge atoms in polymorph C of beta zeolite (ITQ-17) and their structure-directing effect: A computational, XRD, and NMR spectroscopic study". Angewandte Chemie - International Edition 41 24 (2002): 4722-4726. http://www.scopus.com/inward/record.url?eid=2-s2.0-0037122105&partnerID=MN8TOARS.
    10.1002/anie.200290028
  101. Botella, P.; Corma, A.; Sastre, G.. "Al-ITQ-7, a Shape-Selective Zeolite for Acylation of 2-Methoxynaphthalene". Journal of Catalysis 197 1 (2001): 81-90. http://www.scopus.com/inward/record.url?eid=2-s2.0-0035742803&partnerID=MN8TOARS.
    10.1006/jcat.2000.3057
  102. Sastre, G.; Lewis, D.W.; Corma, A.. "The role of the electrostatic potential, electric field and electric field gradient on the acidity of AFI and CHA zeotypes". Physical Chemistry Chemical Physics 2 1 (2000): 177-185. http://www.scopus.com/inward/record.url?eid=2-s2.0-0033627201&partnerID=MN8TOARS.
    10.1039/a907464c
  103. Sastre, G.; Catlow, C.R.A.; Chica, A.; Corma, A.. "Molecular Dynamics of C7 Hydrocarbon Diffusion in ITQ-2. The Benefit of Zeolite Structures Containing Accessible Pockets". Journal of Physical Chemistry B 104 3 (2000): 416-422. http://www.scopus.com/inward/record.url?eid=2-s2.0-0034719532&partnerID=MN8TOARS.
  104. Sastre, G.; Fornes, V.; Corma, A.. "Preferential Siting of Bridging Hydroxyls and Their Different Acid Strengths in the Two-Channel System of MCM-22 Zeolite". Journal of Physical Chemistry B 104 18 (2000): 4349-4354. http://www.scopus.com/inward/record.url?eid=2-s2.0-0034636509&partnerID=MN8TOARS.
  105. Sastre, G.; Chica, A.; Corma, A.. "On the mechanism of alkane isomerisation (isodewaxing) with unidirectional 10-member ring zeolites. A molecular dynamics and catalytic study". Journal of Catalysis 195 2 (2000): 227-236. http://www.scopus.com/inward/record.url?eid=2-s2.0-0343442356&partnerID=MN8TOARS.
    10.1006/jcat.2000.3002
  106. Raj, N.; Sastre, G.; Richard A Catlow, C.. "Diffusion of octane in silicalite: A molecular dynamics study". Journal of Physical Chemistry B 103 50 (1999): 11007-11015. http://www.scopus.com/inward/record.url?eid=2-s2.0-0001442250&partnerID=MN8TOARS.
  107. Lewis, D.W.; Sastre, G.. "Rationalisation of the IR stretching frequencies of Bronsted acid centres in microporous solids". Chemical Communications 4 (1999): 349-350. http://www.scopus.com/inward/record.url?eid=2-s2.0-0033590690&partnerID=MN8TOARS.
  108. Sastre, G.; Fornes, V.; Corma, A.. "Influence of short- and long-range factors in the Bronsted acidity of MCM-22 zeolite". Chemical Communications 21 (1999): 2163-2164. http://www.scopus.com/inward/record.url?eid=2-s2.0-0033533916&partnerID=MN8TOARS.
  109. Sastre, G.; Corma, A.; Catlow, C.R.A.. "Diffusion of a para- and ortho-xylene mixture in CIT-1 zeolite: A molecular dynamics study". Topics in Catalysis 9 3-4 (1999): 215-224. http://www.scopus.com/inward/record.url?eid=2-s2.0-0343750680&partnerID=MN8TOARS.
  110. Rodriguez, I.; Sastre, G.; Corma, A.; Iborra, S.. "Catalytic activity of proton sponge: Application to knoevenagel condensation reactions". Journal of Catalysis 183 1 (1999): 14-23. http://www.scopus.com/inward/record.url?eid=2-s2.0-0000909376&partnerID=MN8TOARS.
  111. Sastre, G.; Corma, A.. "Relation between structure and lewis acidity of Ti-Beta and TS-1 zeolites A quantum-chemical study". Chemical Physics Letters 302 5-6 (1999): 447-453. http://www.scopus.com/inward/record.url?eid=2-s2.0-0001590659&partnerID=MN8TOARS.
  112. Corma, A.; Catlow, C.R.A.; Sastre, G.. "Diffusion of linear and branched C7 paraffins in ITQ-1 zeolite. A molecular dynamics study". Journal of Physical Chemistry B 102 37 (1998): 7085-7090. http://www.scopus.com/inward/record.url?eid=2-s2.0-0000874649&partnerID=MN8TOARS.
  113. Sastre, G.; Raj, N.; Catlow, C.R.A.; Roque-Malherbe, R.; Corma, A.. "Selective diffusion of C8 aromatics in a 10 and 12 MR zeolite. A molecular dynamics study". Journal of Physical Chemistry B 102 17 (1998): 3198-3209. http://www.scopus.com/inward/record.url?eid=2-s2.0-0001394479&partnerID=MN8TOARS.
  114. Sastre, G.; Lewis, D.W.. "Modelling of Brønsted acidity in AFI and CHA zeotypes". Journal of the Chemical Society - Faraday Transactions 94 19 (1998): 3049-3058. http://www.scopus.com/inward/record.url?eid=2-s2.0-33748642593&partnerID=MN8TOARS.
  115. Sastre, G.; Lewis, D.W.; Catlow, C.R.A.. "Modeling of silicon substitution in SAPO-5 and SAPO-34 molecular sieves". Journal of Physical Chemistry B 101 27 (1997): http://www.scopus.com/inward/record.url?eid=2-s2.0-4043164224&partnerID=MN8TOARS.
  116. Sastre, G.; Cano, M.L.; Corma, A.; García, H.; Nicolopoulos, S.; González-Calbet, J.M.; Vallet-Regí, M.. "On the incorporation of buckminsterfullerene C60 in the supercages of zeolite Y". Journal of Physical Chemistry B 101 49 (1997): 10184-10190. http://www.scopus.com/inward/record.url?eid=2-s2.0-0031553205&partnerID=MN8TOARS.
  117. Catlow, C.R.A.; Ackermann, L.; Bell, R.G.; Gay, D.H.; Holt, S.; Lewis, D.W.; Nygren, M.A.; et al. "Modelling of structure, sorption, synthesis and reactivity in catalytic systems". Journal of Molecular Catalysis A: Chemical 115 3 (1997): 431-448. http://www.scopus.com/inward/record.url?eid=2-s2.0-0031055640&partnerID=MN8TOARS.
    10.1016/S1381-1169(96)00349-4
  118. Sastre, G.; Viruela, P.M.; Corma, A.. "Quantum chemistry calculations on the effect of electron confinement upon the frontier molecular orbitals of ethylene and benzene in sodalite. Implications on reactivity". Chemical Physics Letters 264 6 (1997): 565-572. http://www.scopus.com/inward/record.url?eid=2-s2.0-0031584666&partnerID=MN8TOARS.
  119. Sastre, G.; Lewis, D.W.; Catlow, C.R.A.. "Mechanisms of silicon incorporation in aluminophosphate molecular sieves". Journal of Molecular Catalysis A: Chemical 119 1-3 (1997): 349-356. http://www.scopus.com/inward/record.url?eid=2-s2.0-0030955723&partnerID=MN8TOARS.
    10.1016/S1381-1169(96)00498-0
  120. Corma, A.; García, H.; Sastre, G.; Viruela, P.M.. "Activation of molecules in confined spaces: An approach to zeolite-guest supramolecular systems". Journal of Physical Chemistry B 101 23 (1997): 4575-4582. http://www.scopus.com/inward/record.url?eid=2-s2.0-0000253642&partnerID=MN8TOARS.
  121. Sastre, German; Lewis, Dewi W.; Richard, C.; Catlow, A.. "Modeling of silicon substitution in SAPO-5 and SAPO-34 molecular sieves". Journal of Physical Chemistry B 101 27 (1997): 5249-5262. http://www.scopus.com/inward/record.url?eid=2-s2.0-0031551268&partnerID=MN8TOARS.
    10.1021/jp963736k
  122. Sastre, G.; Lewis, D.W.; Catlow, C.R.A.. "Structure and stability of silica species in SAPO molecular sieves". Journal of Physical Chemistry 100 16 (1996): 6722-6730. http://www.scopus.com/inward/record.url?eid=2-s2.0-33748584905&partnerID=MN8TOARS.
  123. Rabdel Ruiz-Salvador, A.; Sastre, G.; Lewis, D.W.; Catlow, C.R.A.. "Space group symmetry and AI - O - P bond angles in AIPO4-5". Journal of Materials Chemistry 6 11 (1996): 1837-1842. http://www.scopus.com/inward/record.url?eid=2-s2.0-2142795020&partnerID=MN8TOARS.
  124. Corma, A.; Sastre, G.; Viruela, P.M.. "A quantum-chemical study of para/ortho-toluene alkylation by adsorbed methoxy species on zeolites". Journal of Molecular Catalysis. A, Chemical 100 1-3 (1995): 75-85. http://www.scopus.com/inward/record.url?eid=2-s2.0-33846081971&partnerID=MN8TOARS.
  125. Corma, A.; Sastre, G.; Viruela, R.; Zicovich-Wilson, C.. "Molecular orbital calculation of the soft-hard acidity of zeolites and its catalytic implications". Journal of Catalysis 136 2 (1992): 521-530. http://www.scopus.com/inward/record.url?eid=2-s2.0-0000729620&partnerID=MN8TOARS.
    10.1016/0021-9517(92)90082-S
Livro
  1. Corma, A.; Sastre, G.; Viruela, P.. Quantum-chemistry calculations of surface complex and orbital control in para/ortho toluene alkylation catalyzed by big pore zeolites. 1994.
    10.1016/S0167-2991(08)63780-5