Publications list


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.


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.


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.


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.


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.


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.


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.


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.


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.


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.


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.


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.


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


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/

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.


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


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


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


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


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


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


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; “ Drig-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


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.


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


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.


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


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:

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


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


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


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(21) , 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


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