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. Surf. Sci. Catal. 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” Microporous Mesoporous Mater. 2001, 43, 27-40.
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, 227, 227-241.
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”; Microporous Mesoporous 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, 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
91.--Y. G. Bushuev, G. Sastre, J. Vicente de Julian-Ortiz, Jorge Galvez; “Water-zeolite hydrophobic systems” J. Phys. Chem. C 2012, 116, 24916-24929. DOI: 10.1021/jp306188m
2013
92.--A. F. Combariza, D. A. Gomez, G. Sastre; “Simulating the Properties of Small Pore Silica Zeolites Using Interatomic Potentials” Chem. Soc. Rev. 2013, 42, 114-127. DOI: 10.1039/C2CS35243E
93.--E. Nuin, M. C. Jimenez, G. Sastre, I. Andreu, M. A. Miranda; “Drug-Drug Interactions within Protein Cavities Probed by Triplet-Triplet Energy Transfer” J. Phys. Chem. Lett. 2013, 4, 1603-1607. DOI: 10.1021/jz400640s
94.--M. Niwa, K. Suzuki, N. Morishita, G. Sastre, K. Okumura, N. Katada; “Dependence of cracking activity upon the Brøsted acidity of Y zeolite: DFT study and experimental confirmation” Catal. Sci. Eng. 2013, 3, 1919-1927. DOI: 10.1039/C33CY00195D
95.--P. Schmieder, D. Denysenko, M. Grzywa, B. Baumgartner, I. Senkovska, S. Kaskel, G. Sastre, L. van Wullen, D. Volkmer; “CFA-1: The first chiral metal-organic framework containing Kuratowski-type secondary building units” Dalton Trans. 2013, 42, 10786-10797. DOI: 10.1039/C3DT50787D
96.--J. L. Jorda, F. Rey, G. Sastre, S. Valencia, M. Palomino, A. Corma, A. Segura, D. Errandonea, R. Lacomba, F. J. Manjon, O. Gomis, A. K. Kleppe, A. P. Jephcoat, M. Amboage, J. A. Rodriguez-Velamazan; “Synthesis of a Novel Zeolite through a Pressure-Induced Reconstructive Phase Transition Process” Angew. Chem. Int. Ed. 2013, 52, 10458-10462. DOI: 10.1002/anie.201305230
2014
97.--G. Sastre “Computational study of diffusion of propane in small pore acidic zeotypes AFX and AEI” Cat. Today 2014, 226, 25-36. DOI: 0.1016/j.cattod.2013.07.021
98.--G. Sastre, J. van den Bergh, F. Kapeijn, D. Denysenko, D. Volkmer “Unveiling the mechanism of selective gate-driven diffusion of CO2 over N2 in MFU-4 metal-organic framework” Dalton Trans. 2014, 43, 9612-9619. DOI: 10.1039/c4dt00365a
99.-- R. Martinez-Franco, J. Sun, G. Sastre, Y. Yun, X. Zou, M. Moliner, A. Corma “Supra-molecular assembly of aromatic proton sponges to direct the crystallization of extra-large-pore zeotypes” Proc. R. Society A 2014, 470, 20140107. DOI: 10.1098/rspa.2014.0107.
100.--P. Sippel, D. Denysenko, A. Loidl, P. Lunkenheimer, G. Sastre, D. Volkmer “Dielectric Relaxation Processes, Electronic Structure and Band Gap Engineering of MFU-4-type Metal-Organic Frameworks: Towards a Rational Design of Semiconducting Microporous Materials” Adv. Funct. Mater. 2014, 24, 3885-3896. DOI: 10.1002/adfm.201400083.
101.- D. A. Gomez, J. Toda, G. Sastre “Screening of hypothetical metal-organic frameworks for H2 storage” Phys. Chem. Chem. Phys. 2014, 16, 19001-19010. DOI: 10.1039/c4cp01848f.
2015
102.- X. Liu, S. Valero, E. Argente, V. Botti, G. Sastre “The importance of T...T...T angles in the feasibility of zeolites” Z. Kristallogr. 2015, 230, 291-299. DOI: 10.1515/zkri-2014-1801
103.- F. Bosca, G. Sastre, D. Jornet, R. Tormos, J. M. Andreu, M. A. Miranda “Drug-tubulin interactions interrogated by transient absorption spectroscopy” RSC Advances 2015, 5, 49451-49458. DOI: 10.1039/C5RA05636E
104.- I. Andreu, I. Morera, F. Palumbo, G. Sastre, F. Bosca, M. A. Miranda “Steric-shielding vs sigma-pi orbital interactions in triplet-triplet energy transfer” Chem. Sci. 2015, 6, 4035-4041. DOI: 10.1039/c5sc00823a
105.- E. Nuin, G. Sastre, U. Pischel, I. Andreu, M. A. Miranda “Configuration-dependent photoinduced electron transfer in diastereomeric naphthalene-amino-naphthalene triads” Chem. Eur. J. 2015, 21, 12940-12946. DOI: 10.1002/chem.201501008
106.- J. Toda, A. Corma, R. H. Abudawoud, M. S. Elanany, I. M. Al-Zahrani, G. Sastre “Influence of force fields in the selective diffusion of p-xylene in 10-ring zeolites” Mol. Simul. 2015, 41, 1438-1448. DOI: 10.1080/08927022.2015.1047370
107.- A. Ghysels, S. L. C. Moors, K. Hemelsoet, K. De Wispelaere, M. Waroquier, G. Sastre, V. Van Speybroeck “Shape-selective diffusion of olefins in 8-ring solid acid microporous zeolites” J. Phys. Chem. C 2015, 119, 23721-23734. DOI: 10.1021/acs.jpcc.5b06010
2016
108.- M. E. Martinez-Armero, M. Moliner, G. Sastre, F. Rey, C. Martínez, A. Corma “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” J. Catal. 2016, 333, 127-138. DOI: 10.1016/j.jcat.2015.10.024
109.- P. Miro, I. Vaya, M. C. Jimenez, M. L. Marin, G. Sastre, M. A. Miranda “Triplet energy management between two signaling units through cooperative rigid scaffolds” Chem. Commun. 2016, 52, 713-716. DOI: 10.1039/C5CC08102E.
110.- A. Van Yperen-De Deyne, K. Hendrickx, L. Vanduyfhuys, G. Sastre, P. Van Der Voort, V. Van Speybroeck, K. Hemelsoet “Vibrational fingerprint of the absorption properties of UiO-type MOF materials” Theor. Chem. Acc. 2016, 135, 102. DOI: 10.1007/s00214-016-1842-8
111.- G. Sastre “Confinement effects in methanol to olefins catalysed by zeolites. A computational review” Frontiers of Chem. Sci. Eng. 2016, 10, 76-89. DOI: 10.1007/s11705-016-1557-3
112.- T. Lemishko, J. Simancas, M. Hernandez-Rodriguez, M. Jimenez-Ruiz, G. Sastre, F. Rey “INS study of entrapped organic cations within the micropores of zeolite RTH” Phys. Chem. Chem. Phys. 2016, 18, 17244-17252. DOI: 10.1039/c6cp00971a
113.- J. Toda, A. Corma, G. Sastre “Diffusion of trimethylbenzenes and xylenes in zeolites with 12 and 10-ring channels as catalyst for toluene- trimethylbenzene transalkylation” J. Phys. Chem. C 2016, 120, 16668-16680. DOI: 10.1021/acs.jpcc.6b03806.
114.- T. Lemishko, S. Valencia, F. Rey, M. Jimenez-Ruiz, G. Sastre “Inelastic Neutron Scattering Study on the Location of Brønsted Acid sites in High Silica LTA Zeolite” J. Phys. Chem. C 2016, 120, 2490-24909; DOI: 10.1021/acs.jpcc.6b09012.
2017
115.- M. Gimenez-Marques, N. Calvo Galve, M. Palomino, S. Valencia, F. Rey, G. Sastre, I. J. Vitorica-Yrezabal, M. Jimenez-Ruiz, J. A. Rodriguez-Velamazan, M. A. Gonzalez, J. L. Jorda, E. Coronado, G. Minguez-Espallargas “Gas confinement in compartmentalized coordination polymers for highly selective sorption” Chem. Sci. 2017, 8, 3109-3120. DOI: 10.1039/c6sc05122g
116.- T. Matsuoka, L. Baumes, N. Katada, A. Chatterjee, G. Sastre “Selecting strong Brønsted acid zeolites from a database of hypothetical frameworks” Phys. Chem. Chem. Phys. 2017, 19, 14702-14707. DOI: 10.1039/c7cp01778b
117.- X. Liu, S. Valero, E. Argente, G. Sastre “Determining zeolite structures with a domain-dependent genetic algorithm” Iberian Conference on Information Systems and Technologies, CISTI, 2017. DOI: 10.23919/CISTI.2017.7976059
118.- G. Sastre, A. Forneli, V. Almasan, V. I. Parvulescu, H. Garcia “Isotopic H/D Exchange on Graphenes. A Combined Experimental and Theoretical Study” Appl. Catal. A 2017, 547, 52-59. DOI: 10.1016/j.apcata.2017.08.018
119.- D. Bermudez, G. Sastre “Calculation of pore diameters in zeolites” Theor. Chem. Acc. 2017, 136, 116. DOI: 10.1007/s00214-017-2143-6
2018
120.- X. Liu, E. Argente, S. Valero, G. Sastre “Applying Genetic Algorithms in Chemical Engineering for Determining Zeolite Structures” Advances in Intelligent Systems and Computing 2018, 649, 34-43. DOI: 10.1007/978-3-319-67180-2_4
121.- G. Sastre “Molecular Dynamics of Hydrocarbons in Zeolites: Historical Perspective and Current Developments” Chapter 2 of Modelling and Simulation in the Science of Micro- and Meso-Porous Materials. 2018, Elsevier, New York. DOI: http://dx.doi.org/10.1016/B978-0-12-805057-6.00002-8
122.- A. Cabrera-Garcia, E. Checa-Chavarria, J. Pacheco-Torres, A. Bernabeu-Sanz, A. Vidal-Moya, E. Rivero-Buceta, G. Sastre, E. Fernandez, P. Botella “Engineered contrast agents in a single structure for T1-T2 dual magnetic resonance imaging” Nanoscale 2018, 10, 6349-6360. DOI: 10.1039/c7nr07948f
123.- G. Sastre, J. Kaerger, D. M. Ruthven “A Molecular Dynamics Study of Diffusion and Surface Permeation of Benzene in Silicalite” J. Phys. Chem. C 2018, 122, 7217-7225. DOI: 10.1021/acs.jpcc.8b00520
124.- J. Toda, G. Sastre “Diffusion of Trimethylbenzenes, Toluene and Xylenes in UWY Zeolite as Catalyst for the Transalkylation of Trimethylbenzenes with Toluene” J. Phys. Chem. C 2018, 122, 7885-7997. DOI: 10.1021/acs.jpcc.7b10407
125.- X. Liu, S. Valero, E. Argente, G. Sastre “Zeolite structure determination using genetic algorithms and geometry optimisation” Faraday Discuss. 2018, 211, 103-115. DOI: 10.1039/C8FD00035B
126.- T. Lemishko, M. Jimenez-Ruiz, F. Rey, S. Valencia, T. Blasco, A. Vidal-Moya, G. Sastre “Inelastic Neutron Scattering Study of Aluminum and Brønsted Site Location in Si/Al LTA Zeolite” J. Phys. Chem. C 2018 , 122, 11450-11454. DOI: 10.1021/acs.jpcc.8b02882
127.- H. Bunzen, F. Kolbe, A. Kalytta-Mewes, G. Sastre, E. Brunner, D. Volkmer “Achieving Large Volumetric Gas Storage Capacity in Metal-Organic Frameworks by Kinetic Trapping: A Case Study of Xenon Loading in MF-4” J. Am. Chem. Soc. 2018, 140, 10191-10197. DOI: 10.1021/jacs.8b04582
2019
128.- M. Galvez-Llompart, A. Cantin, F. Rey, G. Sastre; “Computational screening of structure directing agents for the synthesis of zeolites. A simplified model;” Z. Kristallogr. 2019, 234, 451-460. DOI: 10.1515/zkri-2018-2132
129.- P. Miro, M. Gomez-Mendoza, G. Sastre, M. C. Cuquerella, M. A. Miranda, M. L. Marin; “Generation of Thymine Triplet State by Through-Bond Energy Transfer;” Chem. Eur. J. 2019, 25, 7004-7011. DOI: 10.1002/chem.201900830
130.- B. Paschke, D. Denysenko, B. Bredenkotter, G. Sastre, A. Wixforth, D. Volkmer; “Dynamic Studies on Kinetic H2/D2 Quantum Sieving in a Narrow Pore Metal-Organic Framework Grown on a Sensor Chip;” Chem. Eur. J. 2019, 25, 10803-10807. DOI: 10.1002/chem.201900889
131.- G. Sastre, J. Kaerger, D. M. Ruthven; “Diffusion Path Reversibility Confirms Symmetry of Surface Barriers;” J. Phys. Chem. C 2019, 123, 19596-19601. DOI: 10.1021/acs.jpcc.9b04528
132.- C.-R. Boruntea, G. Sastre, L. F. Lundegaard, A. Corma, P. N. R. Vennestrom; “Synthesis of high-silica erionite driven by computational screening of hypothetical zeolites;” Chem. Mater. 2019, 31, 9268-9276. DOI: 10.1021/acs.chemmater.9B01229
2020
133.- M. Jimenez-Ruiz, D. Gahle, T. Lemishko, S. Valencia, G. Sastre, F. Rey; “Evidence of Hydronium Formation in Water-chabazite Zeolite Using INS experiments and ab-initio Molecular Dynamics Simulations;” J. Phys. Chem. C 2020, 124, 5436-5443. DOI: 10.1021/acs.jpcc.9b11081
134.- P. Cnudde, R. Demuynck, S. Vandenbrande, M. Waroquier, G. Sastre, V. Van Speybroeck; “Light olefin diffusion during the MTO process on H-SAPO-34: A Complex Interplay of Molecular Factors;” J. Am. Chem. Soc. 2020, 142, 6007-6017. DOI: 10.1021/jacs.9b10249
135.- M. Galvez-Llompart, J. Galvez, F. Rey, G. Sastre; “Identification of new templates for the synthesis of BEA, BEC and ISV zeolites using molecular topology and Monte Carlo techniques;” J. Chem. Inf. Model. 2020, 60, 2819-2829. DOI: 10.1021/acs.jcim.0c00231
136.- A. De Santana Oliveira, E. M. Rivero-Buceta, C. Vidaurre-Agut, A. Misturini, V. Moreno, J. L. Jorda, G. Sastre, S. B. C. Pergher, P. Botella; “Sequential Pore Wall Functionalization in Covalent Organic Frameworks and Application to Stable Camptothecin Delivery Systems;” Mater. Sci. Eng. C 2020, 117, 111263. DOI: 10.1016/j.msec.2020.111263
137.- S. Leon, G. Sastre; “Computational Screening of Structure-Directing Agents for the Synthesis of Pure Silica ITE Zeolite;” J. Phys. Chem. Lett. 2020, 11, 6164-6167. DOI: 10.1021/acs.jpclett.0c01734
138.- G. Sastre; “Look beneath the surface;” Nature Mater. 2020, 19, 1040-1041. DOI: 10.1038/s41563-020-0771-z
139.- A. Sala, E. Perez-Botella, A. Misturini, M. Palomino, A. Corma, G. Sastre, S. Valencia, F. Rey “Separation of linear and mono- from dibranched alkanes using pure silica STW zeolite as a promising material for their separation;” J. Phys. Chem. C 2020, 124, 26821-26829. DOI: 10.1021/acs.jpcc.0c08517
2021
140.- L. Lin, M. Fan, A. M. Sheveleva, X. Han, Z. Tang, J. H. Carter, I. Da Silva, C. M. A. Parlett, F. Tuna, E. J. L. McInnes, G. Sastre, S. Rudi, H. Cavaye, S. F. Parker, Y. Cheng, L. L. Daemen, A. J. Ramirez-Cuesta, M. P. Attfield, Y. Liu, C. C. Tang, B. Han, S. Yang; “Control of zeolite microenvironment for propene synthesis from methanol;” Nature Commun. 2021, 12, 822. DOI: 10.1038/s41467-021-21062-1
141.- Z. Liu, J. Yuan, J. M. van Baten, J. Zhou, X. Tang, C. Zhao, W. Chen, X. Yi, R. Krishna, G. Sastre, A. Zheng; “Synergetic Enhancement of Confined Diffusion by Continuum Intersecting Channels in Zeolites;” Sci. Adv. 2021, 7, eabf0775. DOI: 10.1126/sciadv.abf0775
142.- G. Sastre, J. Kaerger, D. M. Ruthven; “Surface barriers and symmetry of adsorption and desorption processes;” Adsorption 2021, 27, 777-785. DOI: 10.1007/s10450-020-00260-1
143.- B. C. Bukowski, F. J. Keil, P. I. Ravikovitch, G. Sastre, M.-O. Coppens, R. Q. Snurr; “Connecting Theory and Simulation with Experiment for the Study of Diffusion in Nanoporous Solids;” Adsorption 2021, 27, 683-760. DOI: 10.1007/s10450-021-00314-y
144.- I. Bolanyo Losada, P. Grobas-Illobre, A. Misturini, J. Polaina, Y. Seminovski, G. Sastre; “Separation of an Aqueous Mixture of 6-kestose/sucrose with Zeolites: A Molecular Dynamics Simulation;” Microporous Mesoporous Mater. 2021, 318, 111031. DOI: 10.1016/j.micromeso.2021.111031
145.- J. Yuan, Z. Liu, Y. Wu, J. Han, X. Tang, C. Li, W. Chen, X. Yi, J. Zhou, R. Krishna, G. Sastre, A. Zheng; “Thermal resistance effect on anomalous diffusion of molecules under confinement;” P. Natl. Acad. Sci. USA 2021, 118, e2102097118. DOI: 10.1073/pnas.2102097118
146.- Z. A. Alaithan, N. Harrison, G. Sastre; “Diffusivity of propylene in one dimensional medium pore zeolites;” J. Phys. Chem C 2021, 125, 19200-19208. DOI: 10.1021/acs.jpcc.1c04090
147.- B. Ghanbari, F. K. Zangeneh, G. Sastre, M. Moeinian, S. Marhabaie, Z. T. Rizi; “Computational elucidation of aging time effect on zeolite synthesis selectivity in the presence of water and a diquaternary ammonium iodide;” Phys. Chem. Chem. Phys. 2021, 23, 21240-21248. DOI: 10.1039/D1CP01921J
2022
148.- S. Leon, G. Sastre; “Zeolite Phase Selectivity Using the Same Organic Structure-Directing Agent in Fluoride and Hydroxide Media;” J. Phys. Chem C 2022, 126, 2078-2087. DOI: 10.1021/acs.jpcc.1c08688
149.- S. Sierra, M. V. Gomez, A. I. Jimenez, A. Pop, C. Silvestru, M. L. Marin, F. Bosca, G. Sastre, E. Gomez-Bengoa, E. P. Urriolabeitia; “Stereoselective, Ruthenium-Photocatalyzed Synthesis of 1,2-Diaminotruxinic Bis-amino Acids from 4-Arylidene-5(4H)-oxazolones;” J. Org. Chem. 2022, 87, 3529-3545; DOI: 10.1021/acs.joc.1c03092
150.- G. Rodríguez-Muñiz, M. Gomez-Mendoza, P. Miro, P. García-Orduña, G. Sastre, M. A. Miranda, M. L. Marín; “Topology and Excited State Multiplicity as Controlling Factors in the Carbazole-photosensitized CPD Formation and Repair;” J. Org. Chem. 2022, 87, 11433-11442; DOI: 10.1021/acs.joc.2c00942
151.- A. Misturini, F. Rey, G. Sastre “Molecular Simulation of Biobutanol Recovery Using LTA and CHA Zeolite Nanosheets with External Surface;” J. Phys. Chem. C 2022, 126, 17680-17691; DOI: https://doi.org/10.1021/acs.jpcc.2c04331
2023
152. M. Gálvez-Llompart, G. Sastre “Machine Learning Search for Suitable Structure Directing Agents for the Synthesis of Beta (BEA) Zeolite Using Molecular Topology and Monte Carlo Techniques;” Chapter 3 in AI-Guided Design and Property Prediction for Zeolites and Nanoporous Materials, G. Sastre, F. Daeyaert (Eds.), 2023 DOI: 10.1002/9781119819783.ch3
153. E. Argente, S. Valero, A. Misturini, M. M. J. Treacy, L. Baumes, G. Sastre “Computer Generation of Hypothetical Zeolites;” Chapter 6 in AI-Guided Design and Property Prediction for Zeolites and Nanoporous Materials, G. Sastre, F. Daeyaert (Eds.), 2023 DOI: 10.1002/9781119819783.ch6
154. S. M. Moosavi, F. Daeyaert, M. W. Deem, G. Sastre “Overview of AI in the Understanding and Design of Nanoporous Materials;” Chapter 15 in AI-Guided Design and Property Prediction for Zeolites and Nanoporous Materials, G. Sastre, F. Daeyaert (Eds.), 2023 DOI: 10.1002/9781119819783.ch15
155.- P. Alamdari, F. Sharif, S. Mazinani, G. Sastre, H. Garcia “Adsorption-Induced Stability of Double Vacancy Defects in Graphene: Key Role of Reconstruction;” Phys. Chem. Chem. Phys. 2023, 25, 10759-10768; DOI: 10.1039/d2cp05233d
156.- S. Valencia, F. Rey, G. Sastre “Editorial on the Occasion of Avelino Corma's 70th Birthday;” Microporous Mesoporous Mater. 2023, 358, 112413; DOI: 10.1016/j.micromeso.2022.112413
157.- O. F. Altundal, S. Leon, G. Sastre “Different Zeolite Phases Obtained with the Same Organic Structure Directing Agent in the Presence and Absence of Aluminum. The Directing Role of Aluminum in the Synthesis of Zeolites;” J. Phys. Chem C 2023, 127, 10797-10805; DOI: 10.1021/acs.jpcc.3c01567
158.- E. Rivero-Buceta, M. E. Encheva, B. Cech, E. Fernandez, G. Sastre, C. Landry, P. Botella “Light-Activated Controlled Release of Camptothecin by Engineering Porous Materials: The Ship in a Bottle Concept in Drug Delivery;” Nanoscale 2023, 15, 12506-12517; DOI: 10.1039/D3NR00642E
159.- A. Misturini, O. F. Altundal, P. García-Aznar, S. Kariminasab, G. Sastre “Effect of intracrystalline silanol defects on the diffusivity of benzene in silicalite zeolite;” Chem. Ing. Tech. 2023, 95, 1768-1776; DOI: 10.1002/cite.202300008
160.- M. Alp, A. Misturini, G. Sastre, M. Gálvez-Llompart “Drug screening of a-Amylase inhibitors as candidates for treating diabetes;” J. Cell. Mol. Med. 2023, 27, 2249-2260; DOI: 10.1111/jcmm.17831
161.- Y. Jiao, L. Tian, P. García-Aznar, G. Sastre, Y. Li, J. Wang, Z. He, Z. Li, H. Garcia “Enhancement of intramolecular charge transfer in carbon nitride by attaching 2,4,5-Trichlorophenoxyacetic acid as electron acceptor units;” Chem. Eng. J. 2023, 473, 145248; DOI: 10.1016/j.cej.2023.145248
162.- O. F. Altundal, G. Sastre “The Directing Role of Aluminum in the Synthesis of PST-21 (PWO), PST-22 (PWW) and ERS-7 (ESV) Zeolites;” J. Phys. Chem C 2023, 127, 15648-15656; DOI: 10.1021/acs.jpcc.3c03640.
163.- H. Yang, L. Tian, A. Grirrane, A. García-Baldoví, J. Hu, G. Sastre, C. Hu, H. Gcía “Enhanced fatty acid photodecarboxylation over bimetallic Au-Pd core-shell nanoparticles deposited on TiO2;” ACS Catal. 2023, 13, 15143-15154; DOI: 10.1021/acscatal.3c03793.
2024
164.- M. Jimenez-Ruiz, T. Lemishko, F. Rey, G. Sastre “Carbonylation of Dimethyl Ether in Mordenite Using Inelastic Neutron Scattering;” Microporous Mesoporous Mater. 2024, 364, 112850; DOI: 10.1016/j.micromeso.2023.112850.
165.- G. Almeida, A. de Marcos Galan, J. Martinez-Ortigosa, G. Sastre, M. Jimenez-Ruiz, F. Rey, T. Blasco “Effects of cage topology on ethylene adsorption mechanism in silver exchanged CHA and RHO zeolites: an Inelastic Neutron Scattering and Density Functional study;” Microporous Mesoporous Mater. 2024, 367, 112982; DOI: 10.1016/j.micromeso.2024.112982.
166.- X. Tan, P. Garcia-Aznar, G. Sastre, S. B. Hong “Hydrothermal Aging Enhances Nitrogen Oxides Reduction over Iron-Exchanged Zeolites at 150 C;” J. Am. Chem. Soc. 2024, 146, 6352-6359. DOI: 10.1021/jacs.4c00248
167.- L. Peng, B. Jurca, A. Garcia-Baldovi, L. Tian, G. Sastre, A. Primo, V. Parvulescu, A. Dhakshinamoorthy, H. Garcia “Nanometric Cu-ZnO Particles Supported on N-Doped Graphitic Carbon as Catalysts for the Selective CO2 Hydrogenation to Methanol;” Nanomaterials 2024, 14, 476. DOI: 10.3390/nano14050476.