Publications List
1992
1.- A. Corma, G. Sastre, R. Viruela, C. Zicovich-Wilson; “Molecular Orbital Calculation of the Soft-Hard Acidity of Zeolites and its Catalytic Implications” J. Catal. 1992 ,136, 521.
1994
2.- A. Corma, G. Sastre, P. Viruela; “Quantum Chemistry Calculations of Surface Complex and Orbital Control in Para/Ortho Toluene Alkylation Catalyzed by Big Pore Zeolites” Stud. 1994 ,84, 2171.
1995
3.- A. Corma, G. Sastre, P. Viruela; “A Quantum Chemical Study of Para/Ortho Toluene Alkylation by Adsorbed Methoxy Species on Zeolites” J. Mol. Catal. 1995 ,100, 75.
1996
4.- G. Sastre, D.W. Lewis, C.R.A. Catlow “Structures and Stability of Silica Species in SAPO Molecular Sieves” J. Phys. Chem. 1996 ,100, 6722-6730.
5.- A. R. Ruiz-Salvador, G. Sastre, D. W. Lewis, C. R. A. Catlow; “Space Group Symmetry and AlOP Bond Angles in AlPO-5” J. Mater. Chem. 1996 ,6, 1837.
1997
6.- G. Sastre, D.W. Lewis, C.R.A. Catlow; “Mechanisms of silicon incorporation in aluminophosphate molecular sieves” J. Mol. Catal. 1997 ,119, 349.
7.- G. Sastre, P. Viruela, A. Corma; “Quantum-Chemistry Calculations on the Effect of Electronic Confinement upon the Frontier Molecular Orbitals of Ethylene and Benzene in Sodalite. Implications on Reactivity” Chem. Phys. Lett. 1997 ,264, 565.
8.- C.R.A. Catlow, L. Ackermann, R.G. Bell, D.H. Gay, S. Holt, D.W. Lewis, M.A. Nygren, G. Sastre, D.C. Sayle, P.E. Sinclair; “Modelling of structure, sorption, synthesis and reactivity in catalytic systems” J. Mol. Catal. 1997 ,115, 431.
9.- A. Corma, H. Garcia, G. Sastre, P. Viruela; “Activation of molecules in confined spaces: an approach to zeolite-guest supramolecular systems” J. Phys. Chem. B 1997 ,101, 4575.
10.- G. Sastre, D.W. Lewis, C.R.A. Catlow; “Modelling of Silicon Substitution in SAPO-5 and SAPO-34 Molecular Sieves” J. Phys.Chem. B 1997 ,101, 5249.
11.- G. Sastre, M.L. Cano, A. Corma, H. Garcia, S. Nicopoulos, J.M. Gonzalez-Calbet, M. Vallet-Regi; “On the Incorporation of Buckminsterfullerene C60 in the Supercages of Zeolite Y” J. Phys. Chem. B 1997 ,101,10184.
12.- C.R.A. Catlow, L. Ackermann, R.G. Bell, F. Cora, D.H. Gay, M.A. Nygren, J.C. Pereira, G. Sastre, B. Slater, P.E. Sinclair; “Computer Modelling as a Technique in Solid State Chemistry” Faraday Discussions 1997 ,106, 1.
1998
13.- G. Sastre, N. Raj, C.R.A. Catlow, R. Roque-Malherbe, A. Corma; “Selective Diffusion of C8 Aromatics in a 10 and 12 MR Zeolite. A Molecular Dynamics Study” J. Phys. Chem. B 1998 ,102, 3198.
14.- A. Corma, C.R.A. Catlow, G. Sastre; “Diffusion of Linear and Branched C7 Paraffins in ITQ-1 Zeolite. A Molecular Dynamics Study” J. Phys. Chem. B 1998 ,102, 7085.
15.- G. Sastre, D.W. Lewis; “Modelling of Brønsted Acidity in AFI and CHA Zeotypes” J. Chem. Soc. Faraday Trans. 1998 ,94, 3049.
1999
16.- D.W. Lewis, G. Sastre; “Rationalisation of the IR Stretching Frequencies of Brønsted Acid Centres in Microporous Solids” Chem. Commun. 1999 ,349.
17.- I. Rodriguez, G. Sastre, A. Corma, S. Iborra; “Catalytic Activityof Proton Sponge. Application to Knoevenagel Condensation Reactions” J. Catal. 1999 ,183, 14.
18.- G. Sastre, A. Corma; “Relation Between Structure and Lewis Acidity of Ti-Beta and TS-1 Zeolites. A Quantum-Chemical Study” Chem. Phys. Lett. 1999 ,302, 447.
19.- G. Sastre, C. R. A. Catlow, A. Corma; “Diffusion of Benzene and Propylene in MCM-22 Zeolite. A Molecular Dynamics Study” J. Phys. Chem. B 1999 ,103, 5187-5196. DOI:10.1021/jp984776m.
20.- G. Sastre, A. Corma, C. R. A. Catlow; “Diffusion of a para-xylene and ortho-xylene mixture in CIT-1 zeolite. A Molecular Dynamics Study” Top. Catal. 1999 ,9, 215.
21.- G. Sastre, V. Fornes, A. Corma; “Influence of short and long range factors in the Brønsted acidity of MCM-22 zeolite” Chem. Commun. 1999 ,2163.
22.- N. Raj, G. Sastre, C. R. A. Catlow; “Diffusion of Octane in Silicalite. A Molecular Dynamics Study” J. Phys. Chem. B, 1999 ,103, 11007.
2000
23.- G. Sastre, C. R. A. Catlow, A. Chica, A. Corma; “Molecular Dynamics of C7 Hydrocarbon Diffusion in ITQ-2. The Benefit of Zeolite Structures Containing Accesible Pockets” J. Phys. Chem. B, 2000 ,104, 416.
24.- G. Sastre, D.W. Lewis, A. Corma; “The Role of the Electrostatic Potential, Electric Field, and Electric Field Gradient on the Acidity of AFI and CHA Zeotypes” Phys. Chem. Chem. Phys. 2000 ,2, 177.
25.- G. Sastre, V. Fornes, A. Corma; “Preferential siting of bridging hydroxyls and their different acid strengths in the two channel system of MCM-22 zeolite” J. Phys. Chem. B, 2000 ,104, 4349.
26.- G. Sastre, A. Chica, A. Corma; “On the mechanism of alkane isomerisation (isodewaxing) with unidirectional 10 member ring zeolites. A molecular dynamics and catalytic study” J. Catal. 2000 ,195, 227.
2001
27.- P. Botella, A. Corma, G. Sastre; “Al-ITQ-7 a shape selective zeolite for acylation of 2-methoxynaphtalene” J.Catal. 2001 ,197, 81.
28.- G. Sastre, J.D. Gale; “ZeoTsites: a code for topological and crystallographic tetrahedral sites analysis in zeolites and zeotypes” 2001 ,43, 27.
29.- M. J. Sabater, G. Sastre; “A computational study on the templating ability of the trispyrrolidinium cation in the synthesis of ZSM-18 zeolite” Chem. Mater. 2001 ,13, 4520.
2002
30.- G. Sastre, V. Fornes, A. Corma; “On the preferential location of Al and proton siting in zeolites: a computational and infrared study” J. Phys. Chem. B 2002 ,106, 701.
31.- G. Sastre, C. R. A. Catlow, A. Corma; “Influence of the intermolecular interactions on the mobility of heptane in the supercages of MCM-22 zeolite” J. Phys. Chem. B 2002 ,106, 956.
32.- M. A. Arribas, A. Martinez, G. Sastre; “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” Stud. Surf. Sci. Catal. 2002 142, 1015.
33.- G. Sastre, J. A. Vidal-Moya, T. Blasco, J. Rius, J. L. Jorda, M. T. Navarro, F. Rey, A. Corma; “Preferential location of Ge atoms in polymorph C of Beta zeolite (ITQ-17) and their structure directing agent: a computational XRD, and NMR spectroscopic study” Angew. Chem. Intern. Ed. 2002 ,41(24), 4722-4726 DOI:10.1021/jp052462a.
2003
34.- G. Sastre, J. D. Gale; “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” Chem. Mater. 2003 ,15, 1788-1796. DOI:10.1021/cm021262y.
35.- P. Botella, A. Corma, M. T. Navarro, F. Rey, G. Sastre; “On the shape selective acylation of 2-methoxynaphtalene over polymorph C of Beta zeolite (ITQ-17)” J. Catal. 2003 ,217, 406.
36.- G. Sastre, S. Leiva, M. J. Sabater, I. Gimenez, F. Rey, S. Valencia, A. Corma; “Computational and experimental approach to the role ofstructure directing agents in the synthesis of zeolites: the case of cyclohexyl alkyl pyrrolidinium salts in the synthesis of Beta, EU-1, ZSM-11 and ZSM-12 zeolites” J. Phys. Chem. B 2003 , 107, 5432.
37.- G. Sastre, J. D. Gale; “A software tool for the topological and geometrical characterization of three dimensional frameworks” Comput. Mater. Sci. 2003 , 28, 77.
38.- G. Sastre, A. Corma; “Ordinary diffusion and single file diffusionin zeolites with monodimensional channels. Benzene and n-butane in ITQ-4 and L zeolites” Top. Catal. 2003 ,24, 7.
2004
39.- G. Sastre, A. Pulido, R. Castañeda, A. Corma; “Effect ofthe Germanium incorporation in the synthesis of EU-1, ITQ-13, ITQ-22 and ITQ-24 zeolites” J. Phys. Chem. B 2004 ,108, 8830.
40.- F. Llopis, G. Sastre, A. Corma; “Xylene isomerization and aromatic alkylation in zeolites NU-87, SSZ-33, Beta and ZSM-5: molecular dynamics and catalytic studies” J. Catal. 2004 .
41.- T. Blasco, A. Corma, M. J. Diaz-Cabañas, F. Rey, J. Rius, G. Sastre, J. A. Vidal-Moya; “Synthesis, characterization and framework heteroatom localization in ITQ-21” J. Am. Chem. Soc. 2004 126, 13414.
42.- G. Sastre, J. D. Gale; “Topological and geometrical characterization of zeotypes with a free software called zeoTsites: The case study of germanium location in octadecasil” Stud. Surf. Sci. Catal. 2004 ,154, 1261.
43.- A. Corma, I. Gimenez, S. Leiva, F. Rey, M. J. Sabater, G. Sastre, S. Valencia; “A study of cyclohexyl-pyrrolidine-derived quaternary organic cations as structure directing agents for synthesis of zeolites” Stud. Surf. Sci. Catal. 2004 , 154, 265.
44.- A. Cantin, A. Corma, M. J. Diaz-Cabañas F. Rey, G. Sastre; “A new synthesis route of the tridirectional 12 ring channel zeolite ITQ-7” Stud. Surf. Sci. Catal. 2004 , 154, 481.
2005
45.- G. Sastre, A. Cantin, M. J. Diaz-Cabañas, A. Corma; “Searching organic structure directing agents for the synthesis of specific zeolite structures: An experimentally tested computational study” Chem. Mater. 2005 , 17, 545.
46.- G. Sastre, J. D. Gale; “Derivation of an interatomic potential for fluoride-containing microporous silicates and germanates” Chem. Mater. 2005 17, 730.
47.- G. Sastre, A. Pulido, A. Corma; “Pentacoordinated germanium in AST zeolite synthesised in fluoride media. A 19F NMR validated computational study” Chem. Commun. 2005 , 2357.
48.- G. Sastre, A. Pulido, A. Corma; “An attempt to predict and rationalize relative stabilities and preferential germanium location in Si/Ge zeolites” Microporous Mesoporous Mater. 2005 ,82, 159.
49.- A. Martinez, E. Peris, G. Sastre; “Dehydroaromatization of methane under non-oxidative conditions over bifunctional Mo/ITQ-2 catalysts” Catal. Today 2005 107-108, 676.
50.- M. Boronat, A. Corma, M. Renz, G. Sastre, P. M. Viruela; “Amultisite molecular mechanism for Baeyer-Villiger oxidations on solid catalysts using environmentally friendly H2O2 as oxidant” Chem. Eur. J. 2005 , 11, 6905-6915. DOI: 10.1002/che.200500184
51.- E. N. Gribov, G. Sastre, A. Corma; “Influence of pore dimensionand sorption configuration on the heat of sorption of hexane on monodimensional siliceous zeolites” J. Phys. Chem. B 2005 , 109, 23794-23803. DOI: 10.1021/jp052462a
2006
52.--A. Pulido, G. Sastre, A. Corma; “Computational study of 19F NMR spectra of double four ring-containing Si/Ge zeolites” J. Phys. Chem. B 2006 , 7, 1092-1099. DOI: 10.1002/cphc.200500634
53.--G. Sastre, A. Corma; “Rings and strain in pure silica zeolites”. J. Phys. Chem. B 2006, 110, 17949-17959. DOI: 10.1021/jp060505x.
54.--A. W. Burton, A. Pradhan, G. Sastre; “Further investigations into 'Zeolite synthesis using flexible diquaternary alkylammonium ions with n=1-5 as structure directing agents'”. Microporous Mesoporous Mater. 2006, 95, 366-371. DOI: 10.1016/j.micromeso.2006.05.028.
55.--F. J. Llopis, G. Sastre, A. Corma; “Isomerization and disproportionation of m-xylene in a zeolite with 9- and 10-membered ring pores: molecular dynamics and catalytic studies”. J. Catal. 2006 , 242, 195-206. DOI: 10.1016/j.cat.2006.05.034.
56.--A. Pulido, A. Corma, G. Sastre; “Computational study of location and role of fluoride in zeolite structures”. J. Phys. Chem. B 2006, 110, 23951-23961. DOI: 10.1021/jp064278a.
2007
57.--M. J. Climent, A. Corma, I. Dominguez, S. Iborra, M. J. Sabater, G. Sastre; “Gem-diamines as highly active organocatalysts for carbon-carbon bond formation”. J. Catal. 2007, 246, 136-146. DOI: 10.1016/j.jcat.2006.11.029
58.--G. Sastre; “A computational chemistry insight into the role of structure directing agents in the synthesis of zeolites”. Phys. Chem. Chem. Phys. 2007 , 9, 1052-1058. DOI: 10.1039/b615035g
59.--G. Sastre, D. W. Lewis; “Editorial”. Phys. Chem. Chem. Phys. 2007 , 9, 1034. DOI: 10.1039/b701265a
60.--K. Suzuki, G. Sastre, N. Katada, M. Niwa; “Quantitative Measurements of Brønsted Acidity of Zeolites by Ammonia IRMS-TPD Method and Density Functional Calculation”. Chem. Lett. 2007 , 8, 1034-1035. DOI: 10.1246/cl.2007.1034
61.--K. Suzuki, G. Sastre, N. Katada, M. Niwa; “Ammonia IRMS-TPD measurements and DFT calculation on acidic hydroxyl groups in CHA-type zeolites”. Phys. Chem. Chem. Phys. 2007 , 9, 5980-5987. DOI: 10.1039/b711961e
2008
62.--A. Corma, M. J. Diaz-Cabañas, J. L. Jorda, F. Rey, G. Sastre, K. G. Strohmaier; “Zeolitic Structure (ITQ-34) with Connected 9- and 10-Ring Channels Obtained with Phosphonium Cations as Structure Directing Agents”. J. Am. Chem. Soc. 2008 130, 16482-16483 DOI: 10.1021/ja806903c
63.--G. Sastre, N. Katada, K. Suzuki, M. Niwa; “Computational Study of Brønsted Acidity of Faujasite. Effect of the Al Content on the Infrared OH Stretching Frequencies”. J. Phys. Chem. C 2008 112, 19293-19301. DOI: 10.1021/jp807623m
64.--M. Moliner, P. Serna, A. Cantín, G. Sastre, M. J. Díaz-Cabañas, A. Corma; “Synthesis of the Ti-Silicate Form of BEC Polymorph of ß-Zeolite Assisted by Molecular Modeling”. J. Phys. Chem. C 2008 112, 19547-19554. DOI: 10.1021/jp805400u
2009
65.--K. Suzuki, G. Sastre, N. Katada, M. Niwa; “Periodic DFT Calculation of the Energy of Ammonia Adsorption on Zeolite Brønsted Acid Sites to Support the Ammonia IRMS-TPD Experiment”. Chem. Lett., 2009 , 38, 354-355. DOI: 10.1246/cl.2009.354
66.--K. Suzuki, T. Noda, G. Sastre, N. Katada, M. Niwa; “Periodic Density Functional Calculation on the Brønsted Acidity of Modified Y-type Zeolite”. J. Phys. Chem. C. 2009 , 113, 5672-5680. DOI: 10.1021/jp8104562
67.--G. Sastre, A. Corma; “Topological Descriptor for Oxygens in Zeolites. Analysis of Ring Counting in Tetracoordinated Nets”. J. Phys. Chem. C, 2009, 113, 6398-6405. DOI: 10.1021/jp8100128
68.--G. Sastre, A. Corma; “The confinement effect in zeolites”. J. Mol. Catal. A, 2009, 305, 3-7. DOI: 10.1016/j.molcata.2008.10.042
69.--Y. G. Bushuev, G. Sastre; “Atomistic Simulations of Structural Defects and Water Occluded in SSZ-74 Zeolite”. J. Phys. Chem. C, 2009, 113, 10877-10886. DOI: 10.1021/jp9013306
70.--A. F. Combariza, G. Sastre, A. Corma; “Propane/Propylene Diffusion in Zeolites: Framework Dynamics”. J. Phys. Chem. C, 2009, 113, 11246-11253. DOI: 10.1021/jp903245j
71.--D. A. Gomez, A. F. Combariza, G. Sastre; “Quantum-chemistry calculations of hydrogen adsorption in MOF-5”. Phys. Chem. Chem. Phys., 2009, 11, 9250-9258. DOI: 10.1039/b909021e
72.--N. Katada, K. Suzuki, T. Noda, G. Sastre, M. Niwa; “Correlation between Brønsted acid strength and local structure in zeolites”. J. Phys. Chem. C, 2009, 113, 19208-19217. DOI: 10.1021/jp903788
73.--A. Corma, F. J. Llopis, C. Martinez, G. Sastre, S. Valencia; “The benefit of multipore zeolites: Catalytic behaviour of zeolites with intersecting channels of different sizes for alkylation reactions”. J. Catal. 2009, 268, 9-17. DOI: 10.1016/j.jcat.2009.08.012
2010
74.--Y. G. Bushuev, G. Sastre; “Atomistic simulations of water and organic templates occluded during the synthesis of zeolites”; Micropor. Mesopor. Mater. 2010 , 129, 42-53. DOI: 10.1016/ j.micromeso.2009.08.031
75.--Y. G. Bushuev, G. Sastre, J. Vicente de Julian-Ortiz; “The Structural Directing Role of Water and Hydroxyl Groups in the Synthesis of Beta Zeolite Polymorphs”. J. Phys. Chem. C, 2010 , 114, 345-356. DOI: 10.1021/jp907694g
76.--G. Sastre, A. Corma; “Predicting Structural Feasibility of Silica and Germania Zeolites”. J. Phys. Chem. C, 2010 , 114, 1667-1673. DOI: 10.1021/jp909348s
77.--G. Sastre, N. Katada, M. Niwa; “Computational study of Brønsted acidity of mordenite. Effect of the electric field on the infrared OH stretching frequencies”. J. Phys. Chem. C, 2010 , 114, 15424-15431. DOI: 10.1021/jp104316e
78.--G. Sastre; “Hydrogen physisorption in metal-organic frameworks. Concepts and quantum chemical calculations“. Theor. Chem. Acc., 2010 , 127, 259-270. DOI: 10.1007/s00214-010-0766-y
79.--A. Corma, U. Diaz, T. Garcia, G. Sastre, A. Velty; “Multifunctional hybrid organic-inorganic catalytic materials with a hierarchical system of well defined micro and mesopores”. J. Am. Chem. Soc., 2010 , 132, 15011-15021. DOI: 10.1021/ja106272z
80.--Y. G. Bushuev, G. Sastre; “Feasibility of pure silica zeolites“. J. Phys. Chem. C, 2010 , 114, 19157-19168. DOI: 10.1021/jp107296e
81.--R. Simancas, D. Dari, N. Velamazan, M. T. Navarro, A. Cantin, J. L. Jorda, G. Sastre, A. Corma, F. Rey; “New type of organic directing agents constructed by building blocks for the synthesis of zeolites”. Science, 2010 , 330, 1219-1222. DOI: 10.1126/science.1196240
2011
82.--A. F. Combariza, G. Sastre, A. Corma; “Molecular Dynamics Simulations of Diffusion of Small Chain Hydrocarbons in 8-ring Zeolites”. J. Phys. Chem. C, 2011 , 115, 875-884. DOI: 10.1021/jp102262n
83.--K. Suzuki, T. Nishio, N. Katada, G. Sastre, M. Niwa; “Ammonia IRMS-TPD measurements on Brønsted acidity of proton-formed SAPO-34”. Phys. Chem. Chem. Phys., 2011 , 13, 3311-3318. DOI: 10.1039/C0CP00961J
84.--Y.-Y. Liu, M. Grzywa, M. Tonigold, G. Sastre, T. Schüttrigkeit, N. S. Leeson, D. Volkmer; “ Photophysical properties of Kuratowski-type coordination compounds [MIIZn4Cl4(Me2bta)6] (MII=Zn or Ru) featuring long-lived excited electronic states. ”. Dalton Trans., 2011 , 40, 5926-5938. DOI: 10.1039/c0dt01750g
85.--A. F. Combariza, G. Sastre; “ Influence of Zeolite Surface in the Sorption of Methane from Molecular Dynamics. ” J. Phys. Chem. C , 2011 , 115 , 13751-13758. DOI: 10.1021/jp202043t
86.--J. Rohacova, G. Sastre, M. L. Marin, M. A. Miranda; “ Dansyl labeling to modulate the relative affinity of bile acids for the binding sites of human serum albumin. ” J. Phys. Chem. B , 2011 , 115 , 10518-10524. DOI: 10.1021/jp201788d
87.--D. A. Gomez, G. Sastre; “ From microscopic insights of H2 adsorption to uptake estimations in MOFs. ” Phys. Chem. Chem. Phys. 2011 , 13 , 16558-16568. , DOI: 10.1039/C1CP21865D
88.--G. Sastre, F. Fajula, M. Derewinski, M. Stöcker; “ Editorial. ” Microporous Mesoporous Mater. 2011 , 146 , 1-2. , DOI: 10.1016/j.micromeso.2011.06.006
89.--Y. G. Bushuev, G. Sastre; “ Atomistic Simulation of Water Intrusion-Extrusion in ITQ-4 (IFR) and ZSM-22 (TON). The role of Silanol Defects. ” J. Phys. Chem. C , 2011 , 115 , 21942-21953. DOI: 10.1021/jp207020w
2012
90.--D. A. Gomez, A. F. Combariza, G. Sastre; “ Confinement effects in the hydrogen adsorption on paddle wheel containing metal-organic frameworks; ” Phys. Chem. Chem. Phys. , 2012 , 14 , 2508-2517. DOI: 10.1039/c2cp23146