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  1. MXenes as Heterogeneous Thermal Catalysts: Regioselective Anti-Markovnikov Hydroamination of Terminal Alkynes with 102 h–1 Turnover Frequencies

    Article • Journal of the American Chemical Society, January 2025, American Chemical Society (ACS)

    Dr German Sastre

  2. Diffusion in nanoporous materials with special consideration of the measurement of determining parameters (IUPAC Technical Report)

    Article • Pure and Applied Chemistry, November 2024, De Gruyter

    Dr German Sastre

  3. Synthesis and Structure Determination by 3D Electron Diffraction of the Extra‐large Pore Zeolite ITQ‐70

    Article • Angewandte Chemie, November 2024, Wiley

    Dr German Sastre

  4. Synthesis and Structure Determination by 3D Electron Diffraction of the Extra‐large Pore Zeolite ITQ‐70

    Article • Angewandte Chemie, November 2024, Wiley

    Dr German Sastre

  5. Capturing Different Intermediate Phases during Zeolite Synthesis

    Article • Journal of the American Chemical Society, September 2024, American Chemical Society (ACS)

    Dr German Sastre

  6. Sugar-based synthesis of an enantiomorphically pure zeolite

    Article • Nature Communications, June 2024, Springer Science + Business Media

    Dr Antonio L Llamas-Saiz, Dr German Sastre

  7. Nanometric Cu-ZnO Particles Supported on N-Doped Graphitic Carbon as Catalysts for the Selective CO2 Hydrogenation to Methanol

    Article • Nanomaterials, March 2024, MDPI AG

    Dr German Sastre

  8. Effects of cage topology on ethylene adsorption mechanism in silver exchanged CHA and RHO zeolites: An Inelastic Neutron Scattering and Density Functional study

    Article • Microporous and Mesoporous Materials, March 2024, Elsevier

    Dr German Sastre

  9. Hydrothermal Aging Enhances Nitrogen Oxide Reduction over Iron-Exchanged Zeolites at 150 °C

    Article • Journal of the American Chemical Society, February 2024, American Chemical Society (ACS)

    Dr German Sastre

  10. Carbonylation of dimethyl ether in mordenite using Inelastic Neutron Scattering

    Article • Microporous and Mesoporous Materials, January 2024, Elsevier

    Dr German Sastre

  11. Enhanced Fatty Acid Photodecarboxylation over Bimetallic Au–Pd Core–Shell Nanoparticles Deposited on TiO2

    Article • ACS Catalysis, November 2023, American Chemical Society (ACS)

    Dr German Sastre

  12. Enhancement of intramolecular charge transfer in carbon nitride by attaching 2,4,5-Trichlorophenoxyacetic acid as electron acceptor units

    Article • Chemical Engineering Journal, October 2023, Elsevier

    Dr German Sastre

  13. Editorial on the occasion of Avelino Corma's 70th birthday.

    Article • Microporous and Mesoporous Materials, August 2023, Elsevier

    Dr German Sastre

  14. The Directing Role of Aluminum in the Synthesis of PST-21 (PWO), PST-22 (PWW), and ERS-7 (ESV) Zeolites

    Article • The Journal of Physical Chemistry C, July 2023, American Chemical Society (ACS)

    Dr German Sastre

  15. Drug screening of α‐amylase inhibitors as candidates for treating diabetes

    Article • Journal of Cellular and Molecular Medicine, July 2023, Wiley

    Dr German Sastre

  16. Effect of Intracrystalline Silanol Defects on the Diffusivity of Benzene in Silicalite Zeolite

    Article • Chemie Ingenieur Technik, June 2023, Wiley

    Dr German Sastre

  17. 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

    Article • The Journal of Physical Chemistry C, May 2023, American Chemical Society (ACS)

    Dr German Sastre

  18. AI‐Guided Design and Property Prediction for Zeolites and Nanoporous Materials

    Article • January 2023, Wiley

    Dr German Sastre

  19. Computer Generation of Hypothetical Zeolites

    Article • January 2023, Wiley

    Dr German Sastre

  20. Machine Learning Search for Suitable Structure Directing Agents for the Synthesis of Beta (BEA) Zeolite Using Molecular Topology and Monte Carlo Techniques

    Article • January 2023, Wiley

    Dr German Sastre

  21. Overview ofAIin the Understanding and Design of Nanoporous Materials

    Article • January 2023, Wiley

    Dr German Sastre

  22. Healing double vacancy defects on graphene: reconstruction by C2adsorption

    Article • Physical Chemistry Chemical Physics, January 2023, Royal Society of Chemistry

    Dr German Sastre

  23. Light-activated controlled release of camptothecin by engineering porous materials: the ship in a bottle concept in drug delivery

    Article • Nanoscale, January 2023, Royal Society of Chemistry

    Dr German Sastre

  24. Diffusion in Nanoporous Materials

    Article • Diffusion Fundamentals, November 2022, Leipzig University Library

    Dr German Sastre

  25. Molecular Simulation of Biobutanol Recovery Using LTA and CHA Zeolite Nanosheets with an External Surface

    Article • The Journal of Physical Chemistry C, October 2022, American Chemical Society (ACS)

    Dr German Sastre

  26. Topology and Excited State Multiplicity as Controlling Factors in the Carbazole-Photosensitized CPD Formation and Repair

    Article • The Journal of Organic Chemistry, August 2022, American Chemical Society (ACS)

    Dr. MIGUEL GOMEZ MENDOZA, Dr German Sastre

  27. Integration of Multiphase CFD Models With Detailed Kinetics to Understand the Behavior of Oxygen Carriers Under Pressurized Conditions

    Article • February 2022, Applied Energy Innovation Institute (AEii)

    Dr German Sastre

  28. Stereoselective, Ruthenium-Photocatalyzed Synthesis of 1,2-Diaminotruxinic Bis-amino Acids from 4-Arylidene-5(4H)-oxazolones

    Article • The Journal of Organic Chemistry, February 2022, American Chemical Society (ACS)

    Dr German Sastre

  29. Zeolite Phase Selectivity Using the Same Organic Structure-Directing Agent in Fluoride and Hydroxide Media

    Article • The Journal of Physical Chemistry C, January 2022, American Chemical Society (ACS)

    Dr German Sastre

  30. Diffusivity of Propylene in One-Dimensional Medium-Pore Zeolites

    Article • The Journal of Physical Chemistry C, August 2021, American Chemical Society (ACS)

    Dr German Sastre

  31. Thermal resistance effect on anomalous diffusion of molecules under confinement

    Article • Proceedings of the National Academy of Sciences, May 2021, Proceedings of the National Academy of Sciences

    Dr German Sastre

  32. Separation of an aqueous mixture of 6-kestose/sucrose with zeolites: A molecular dynamics simulation

    Article • Microporous and Mesoporous Materials, May 2021, Elsevier

    Dr German Sastre

  33. Connecting theory and simulation with experiment for the study of diffusion in nanoporous solids

    Article • Adsorption, April 2021, Springer Science + Business Media

    Dr German Sastre

  34. Synergistically enhance confined diffusion by continuum intersecting channels in zeolites

    Article • Science Advances, March 2021, American Association for the Advancement of Science

    Dr German Sastre

  35. Control of zeolite microenvironment for propene synthesis from methanol

    Article • Nature Communications, February 2021, Springer Science + Business Media

    Christoper Parlett, Dr German Sastre

  36. Computational elucidation of the aging time effect on zeolite synthesis selectivity in the presence of water and diquaternary ammonium iodide

    Article • Physical Chemistry Chemical Physics, January 2021, Royal Society of Chemistry

    Dr German Sastre

  37. Sequential pore wall functionalization in covalent organic frameworks and application to stable camptothecin delivery systems

    Article • Materials Science and Engineering C, December 2020, Elsevier

    Dr German Sastre

  38. Insights into Adsorption of Linear, Monobranched, and Dibranched Alkanes on Pure Silica STW Zeolite as a Promising Material for Their Separation

    Article • The Journal of Physical Chemistry C, November 2020, American Chemical Society (ACS)

    Dr German Sastre

  39. Look beneath the surface

    Article • Nature Materials, September 2020, Springer Science + Business Media

    Dr German Sastre

  40. Surface barriers and symmetry of adsorption and desorption processes

    Article • Adsorption, September 2020, Springer Science + Business Media

    Dr German Sastre

  41. Computational Screening of Structure-Directing Agents for the Synthesis of Pure Silica ITE Zeolite

    Article • The Journal of Physical Chemistry Letters, July 2020, American Chemical Society (ACS)

    Dr German Sastre

  42. Identification of New Templates for the Synthesis of BEA, BEC, and ISV Zeolites Using Molecular Topology and Monte Carlo Techniques

    Article • Journal of Chemical Information and Modeling, May 2020, American Chemical Society (ACS)

    Dr German Sastre

  43. Light Olefin Diffusion during the MTO Process on H-SAPO-34: A Complex Interplay of Molecular Factors

    Article • Journal of the American Chemical Society, March 2020, American Chemical Society (ACS)

    Dr German Sastre

  44. Evidence of Hydronium Formation in Water–Chabazite Zeolite Using Inelastic Neutron Scattering Experiments and ab Initio Molecular Dynamics Simulations

    Article • The Journal of Physical Chemistry C, February 2020, American Chemical Society (ACS)

    Dr German Sastre

  45. Synthesis of High-Silica Erionite Driven by Computational Screening of Hypothetical Zeolites

    Article • Chemistry of Materials, October 2019, American Chemical Society (ACS)

    Dr German Sastre

  46. diffusion path reversibility confirms symmetry of surface barriers

    Article • Diffusion Fundamentals, October 2019, Leipzig University Library

    Dr German Sastre

  47. Diffusion Path Reversibility Confirms Symmetry of Surface Barriers

    Article • The Journal of Physical Chemistry C, July 2019, American Chemical Society (ACS)

    Dr German Sastre

  48. Dynamic Studies on Kinetic H2/D2 Quantum Sieving in a Narrow Pore Metal–Organic Framework Grown on a Sensor Chip

    Article • Chemistry - A European Journal, June 2019, Wiley

    Dr German Sastre

  49. Generation of the Thymine Triplet State by Through‐Bond Energy Transfer

    Article • Chemistry - A European Journal, April 2019, Wiley

    Dr. MIGUEL GOMEZ MENDOZA, Dr German Sastre

  50. Computational screening of structure directing agents for the synthesis of zeolites. A simplified model

    Article • Zeitschrift für Kristallographie - Crystalline Materials, December 2018, De Gruyter

    Dr German Sastre

  51. Achieving Large Volumetric Gas Storage Capacity in Metal–Organic Frameworks by Kinetic Trapping: A Case Study of Xenon Loading in MFU-4

    Article • Journal of the American Chemical Society, July 2018, American Chemical Society (ACS)

    Dr German Sastre

  52. Inelastic Neutron Scattering Study of the Aluminum and Brønsted Site Location in Aluminosilicate LTA Zeolites

    Article • The Journal of Physical Chemistry C, May 2018, American Chemical Society (ACS)

    Dr German Sastre

  53. Diffusion of Trimethylbenzenes, Toluene, and Xylenes in UWY Zeolite as a Catalyst for Transalkylation of Trimethylbenzenes with Toluene

    Article • The Journal of Physical Chemistry C, March 2018, American Chemical Society (ACS)

    Dr German Sastre

  54. Molecular Dynamics Study of Diffusion and Surface Permeation of Benzene in Silicalite

    Article • The Journal of Physical Chemistry C, March 2018, American Chemical Society (ACS)

    Dr German Sastre

  55. Molecular Dynamics of Hydrocarbons in Zeolites

    Article • January 2018, Elsevier

    Dr German Sastre

  56. Applications of crystal structure prediction – inorganic and network structures: general discussion

    Article • Faraday Discussions, January 2018, Royal Society of Chemistry

    Dr John Mitchell, Dr. Matthew R. Ryder, Dr German Sastre

  57. Crystal structure evaluation: calculating relative stabilities and other criteria: general discussion

    Article • Faraday Discussions, January 2018, Royal Society of Chemistry

    Dr John Mitchell, Dr. Matthew R. Ryder, Dr German Sastre

  58. Engineered contrast agents in a single structure forT1–T2dual magnetic resonance imaging

    Article • Nanoscale, January 2018, Royal Society of Chemistry

    Dr German Sastre

  59. Zeolite structure determination using genetic algorithms and geometry optimisation

    Article • Faraday Discussions, January 2018, Royal Society of Chemistry

    Dr German Sastre

  60. Modelling and Simulation in the Science of Micro- and Meso-Porous Materials

    Article • January 2018, Elsevier

    Dr German Sastre

  61. Structure searching methods: general discussion

    Article • Faraday Discussions, January 2018, Royal Society of Chemistry

    Dr German Sastre

  62. List of Contributors

    Article • January 2018, Elsevier

    Dr German Sastre

  63. Calculation of pore diameters in zeolites

    Article • Theoretical Chemistry Accounts, October 2017, Springer Science + Business Media

    Dr German Sastre

  64. Isotopic H/D exchange on graphenes. A combined experimental and theoretical study

    Article • Applied Catalysis A General, October 2017, Elsevier

    Dr German Sastre

  65. Applying Genetic Algorithms in Chemical Engineering for Determining Zeolite Structures

    Article • August 2017, Springer Science + Business Media

    Dr German Sastre

  66. Determining zeolite structures with a domain-dependent genetic algorithm

    Article • June 2017, Institute of Electrical & Electronics Engineers (IEEE)

    Dr German Sastre

  67. Correction to “Shape-Selective Diffusion of Olefins in 8-Ring Solid Acid Microporous Zeolites”

    Article • The Journal of Physical Chemistry C, March 2017, American Chemical Society (ACS)

    Dr German Sastre

  68. Gas confinement in compartmentalized coordination polymers for highly selective sorption

    Article • Chemical Science, January 2017, Royal Society of Chemistry

    Dr German Sastre

  69. Selecting strong Brønsted acid zeolites through screening from a database of hypothetical frameworks

    Article • Physical Chemistry Chemical Physics, January 2017, Royal Society of Chemistry

    Dr German Sastre

  70. Inelastic Neutron Scattering Study on the Location of Brønsted Acid Sites in High Silica LTA Zeolite

    Article • The Journal of Physical Chemistry C, October 2016, American Chemical Society (ACS)

    Dr German Sastre

  71. Diffusion of Trimethylbenzenes and Xylenes in Zeolites with 12- and 10-Ring Channels as Catalyst for Toluene-Trimethylbenzene Transalkylation

    Article • The Journal of Physical Chemistry C, July 2016, American Chemical Society (ACS)

    Dr German Sastre

  72. Vibrational fingerprint of the absorption properties of UiO-type MOF materials

    Article • Theoretical Chemistry Accounts, March 2016, Springer Science + Business Media

    Dr German Sastre

  73. Confinement effects in methanol to olefins catalysed by zeolites: A computational review

    Article • Frontiers of Chemical Science and Engineering, February 2016, Springer Science + Business Media

    Dr German Sastre

  74. Triplet energy management between two signaling units through cooperative rigid scaffolds

    Article • Chemical Communications, January 2016, Royal Society of Chemistry

    Dr German Sastre

  75. An INS study of entrapped organic cations within the micropores of zeolite RTH

    Article • Physical Chemistry Chemical Physics, January 2016, Royal Society of Chemistry

    Dr German Sastre

  76. 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

    Article • Journal of Catalysis, January 2016, Elsevier

    Dr German Sastre

  77. Shape-Selective Diffusion of Olefins in 8-Ring Solid Acid Microporous Zeolites

    Article • The Journal of Physical Chemistry C, September 2015, American Chemical Society (ACS)

    Dr German Sastre

  78. Factors affecting intramolecular electron transfer

    Article • Chemistry - A European Journal, July 2015, Wiley

    Dr German Sastre

  79. Influence of force fields on the selective diffusion ofpara-xylene overortho-xylene in 10-ring zeolites

    Article • Molecular Simulation, July 2015, Taylor & Francis

    Dr German Sastre

  80. Steric shielding vs. σ–π orbital interactions in triplet–triplet energy transfer

    Article • Chemical Science, January 2015, Royal Society of Chemistry

    Dr German Sastre

  81. Drug–tubulin interactions interrogated by transient absorption spectroscopy

    Article • RSC Advances, January 2015, Royal Society of Chemistry

    Dr German Sastre

  82. Study of the relation between a 'beautiful zeolite' and a 'feasible zeolite'

    Article • Zeitschrift für Kristallographie - Crystalline Materials, January 2015, De Gruyter

    Dr German Sastre

  83. Computational study of diffusion of propane in small pore acidic zeotypes AFX and AEI

    Article • Catalysis Today, May 2014, Elsevier

    Dr German Sastre

  84. Supra-molecular assembly of aromatic proton sponges to direct the crystallization of extra-large-pore zeotypes

    Article • Proceedings of the Royal Society A Mathematical Physical and Engineering Sciences, April 2014, Royal Society Publishing

    Dr German Sastre

  85. Dielectric Relaxation Processes, Electronic Structure, and Band Gap Engineering of MFU‐4‐type Metal‐Organic Frameworks: Towards a Rational Design of Semiconducting Microporous Materials

    Article • Advanced Functional Materials, March 2014, Wiley

    Dr German Sastre, Prof. Dr. Alois Loidl

  86. Unveiling the mechanism of selective gate-driven diffusion of CO2 over N2 in MFU-4 metal–organic framework

    Article • Dalton Transactions, January 2014, Royal Society of Chemistry

    Dr German Sastre

  87. Screening of hypothetical metal–organic frameworks for H2 storage

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Dr German Sastre

  88. Synthesis of a Novel Zeolite through a Pressure‐Induced Reconstructive Phase Transition Process

    Article • Angewandte Chemie, August 2013, Wiley

    Dr German Sastre

  89. Synthesis of a Novel Zeolite through a Pressure‐Induced Reconstructive Phase Transition Process

    Article • Angewandte Chemie, August 2013, Wiley

    Dr German Sastre

  90. Drug–Drug Interactions within Protein Cavities Probed by Triplet–Triplet Energy Transfer

    Article • The Journal of Physical Chemistry Letters, April 2013, American Chemical Society (ACS)

    Dr German Sastre

  91. ChemInform Abstract: Simulating the Properties of Small Pore Silica Zeolites Using Interatomic Potentials

    Article • ChemInform, April 2013, Wiley

    Dr German Sastre

  92. Simulating the properties of small pore silicazeolites using interatomic potentials

    Article • Chemical Society Reviews, January 2013, Royal Society of Chemistry

    Dr German Sastre

  93. CFA-1: the first chiral metal–organic framework containing Kuratowski-type secondary building units

    Article • Dalton Transactions, January 2013, Royal Society of Chemistry

    Dr German Sastre

  94. Dependence of cracking activity on the Brønsted acidity of Y zeolite: DFT study and experimental confirmation

    Article • Catalysis Science & Technology, January 2013, Royal Society of Chemistry

    Dr German Sastre

  95. Water–Hydrophobic Zeolite Systems

    Article • The Journal of Physical Chemistry C, November 2012, American Chemical Society (ACS)

    Dr German Sastre

  96. Confinement effects in the hydrogen adsorption on paddle wheel containing metal–organic frameworks

    Article • Physical Chemistry Chemical Physics, January 2012, Royal Society of Chemistry

    Dr German Sastre

  97. Article • Microporous and Mesoporous Materials, December 2011, Elsevier

    Dr German Sastre

  98. Atomistic Simulation of Water Intrusion–Extrusion in ITQ-4 (IFR) and ZSM-22 (TON): The Role of Silanol Defects

    Article • The Journal of Physical Chemistry C, October 2011, American Chemical Society (ACS)

    Dr German Sastre

  99. Dansyl Labeling To Modulate the Relative Affinity of Bile Acids for the Binding Sites of Human Serum Albumin

    Article • The Journal of Physical Chemistry B, August 2011, American Chemical Society (ACS)

    Dr German Sastre

  100. Influence of Zeolite Surface in the Sorption of Methane from Molecular Dynamics

    Article • The Journal of Physical Chemistry C, June 2011, American Chemical Society (ACS)

    Dr German Sastre

  101. From microscopic insights of H2 adsorption to uptake estimations in MOFs

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Dr German Sastre

  102. Ammonia IRMS-TPD measurements on Brønsted acidity of proton-formed SAPO-34

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Dr German Sastre

  103. Photophysical properties of Kuratowski-type coordination compounds [MIIZn4Cl4(Me2bta)6] (MII = Zn or Ru) featuring long-lived excited electronic states

    Article • Dalton Transactions, January 2011, Royal Society of Chemistry

    Dr German Sastre

  104. Modular Organic Structure-Directing Agents for the Synthesis of Zeolites

    Article • Science, November 2010, American Association for the Advancement of Science

    Dr German Sastre

  105. Feasibility of Pure Silica Zeolites

    Article • The Journal of Physical Chemistry C, October 2010, American Chemical Society (ACS)

    Dr German Sastre

  106. Multifunctional Hybrid Organic−Inorganic Catalytic Materials with a Hierarchical System of Well-Defined Micro- and Mesopores

    Article • Journal of the American Chemical Society, September 2010, American Chemical Society (ACS)

    Dr German Sastre

  107. Molecular Dynamics Simulations of the Diffusion of Small Chain Hydrocarbons in 8-Ring Zeolites

    Article • The Journal of Physical Chemistry C, September 2010, American Chemical Society (ACS)

    Dr German Sastre

  108. Computational Study of Brønsted Acidity of Mordenite. Effect of the Electric Field on the Infrared OH Stretching Frequencies

    Article • The Journal of Physical Chemistry C, August 2010, American Chemical Society (ACS)

    Dr German Sastre

  109. Hydrogen physisorption in metal–organic frameworks: concepts and quantum chemical calculations

    Article • Theoretical Chemistry Accounts, May 2010, Springer Science + Business Media

    Dr German Sastre

  110. Atomistic simulations of water and organic templates occluded during the synthesis of zeolites

    Article • Microporous and Mesoporous Materials, April 2010, Elsevier

    Dr German Sastre

  111. Predicting Structural Feasibility of Silica and Germania Zeolites

    Article • The Journal of Physical Chemistry C, January 2010, American Chemical Society (ACS)

    Dr German Sastre

  112. Estimation of diffusional rates in tight fitting hydrocarbon-zeolite systems

    Article • Diffusion Fundamentals, December 2009, Leipzig University Library

    Dr German Sastre

  113. The Structural Directing Role of Water and Hydroxyl Groups in the Synthesis of Beta Zeolite Polymorphs

    Article • The Journal of Physical Chemistry C, December 2009, American Chemical Society (ACS)

    Dr German Sastre

  114. The benefit of multipore zeolites: Catalytic behaviour of zeolites with intersecting channels of different sizes for alkylation reactions

    Article • Journal of Catalysis, November 2009, Elsevier

    Dr German Sastre

  115. Correlation between Brønsted Acid Strength and Local Structure in Zeolites

    Article • The Journal of Physical Chemistry C, October 2009, American Chemical Society (ACS)

    Dr German Sastre

  116. Propane/Propylene Diffusion in Zeolites: Framework Dynamics

    Article • The Journal of Physical Chemistry C, June 2009, American Chemical Society (ACS)

    Dr German Sastre

  117. The confinement effect in zeolites

    Article • Journal of Molecular Catalysis A Chemical, June 2009, Elsevier

    Dr German Sastre

  118. Atomistic Simulations of Structural Defects and Water Occluded in SSZ-74 Zeolite

    Article • The Journal of Physical Chemistry C, May 2009, American Chemical Society (ACS)

    Dr German Sastre

  119. Topological Descriptor for Oxygens in Zeolites. Analysis of Ring Counting in Tetracoordinated Nets.

    Article • The Journal of Physical Chemistry C, May 2009, American Chemical Society (ACS)

    Dr German Sastre

  120. Topological Descriptor for Oxygens in Zeolites. Analysis of Ring Counting in Tetracoordinated Nets

    Article • The Journal of Physical Chemistry C, March 2009, American Chemical Society (ACS)

    Dr German Sastre

  121. Periodic Density Functional Calculation on the Brønsted Acidity of Modified Y-Type Zeolite

    Article • The Journal of Physical Chemistry C, March 2009, American Chemical Society (ACS)

    Dr German Sastre

  122. Quantum-chemistry calculations of hydrogen adsorption in MOF-5

    Article • Physical Chemistry Chemical Physics, January 2009, Royal Society of Chemistry

    Dr German Sastre

  123. Back matter

    Article • Physical Chemistry Chemical Physics, January 2009, Royal Society of Chemistry

    Dr German Sastre

  124. Periodic DFT Calculation of the Energy of Ammonia Adsorption on Zeolite Brønsted Acid Sites to Support the Ammonia IRMS–TPD Experiment

    Article • Chemistry Letters, January 2009, Chemical Society of Japan

    Dr German Sastre

  125. A Zeolitic Structure (ITQ-34) with Connected 9- and 10-Ring Channels Obtained with Phosphonium Cations as Structure Directing Agents

    Article • Journal of the American Chemical Society, November 2008, American Chemical Society (ACS)

    Dr German Sastre

  126. Computational Study of Brønsted Acidity of Faujasite. Effect of the Al Content on the Infrared OH Stretching Frequencies

    Article • The Journal of Physical Chemistry C, November 2008, American Chemical Society (ACS)

    Dr German Sastre

  127. Synthesis of the Ti−Silicate Form of BEC Polymorph of β-Zeolite Assisted by Molecular Modeling

    Article • The Journal of Physical Chemistry C, November 2008, American Chemical Society (ACS)

    Dr German Sastre

  128. Quantitative Measurements of Brønsted Acidity of Zeolites by Ammonia IRMS–TPD Method and Density Functional Calculation

    Article • Chemistry Letters, August 2007, The Chemical Society of Japan

    Dr German Sastre

  129. Gem-diamines as highly active organocatalysts for carbon–carbon bond formation

    Article • Journal of Catalysis, February 2007, Elsevier

    Dr German Sastre

  130. Ammonia IRMS-TPD measurements and DFT calculation on acidic hydroxyl groups in CHA-type zeolites

    Article • Physical Chemistry Chemical Physics, January 2007, Royal Society of Chemistry

    Dr German Sastre

  131. A computational chemistry insight in the role of structure directing agents in the synthesis of zeolites

    Article • Physical Chemistry Chemical Physics, January 2007, Royal Society of Chemistry

    Dr German Sastre

  132. Editorial

    Article • Physical Chemistry Chemical Physics, January 2007, Royal Society of Chemistry

    Dr German Sastre

  133. Computational Study of Location and Role of Fluoride in Zeolite Structures

    Article • The Journal of Physical Chemistry B, October 2006, American Chemical Society (ACS)

    Dr German Sastre

  134. 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”

    Article • Microporous and Mesoporous Materials, October 2006, Elsevier

    Dr German Sastre

  135. Rings and Strain in Pure Silica Zeolites

    Article • The Journal of Physical Chemistry B, August 2006, American Chemical Society (ACS)

    Dr German Sastre

  136. Isomerization and disproportionation of m-xylene in a zeolite with 9- and 10-membered ring pores: Molecular dynamics and catalytic studies

    Article • Journal of Catalysis, August 2006, Elsevier

    Dr German Sastre

  137. Computational Study of 19F NMR Spectra of Double Four Ring‐Containing Si/Ge‐Zeolites

    Article • ChemPhysChem, May 2006, Wiley

    Dr German Sastre

  138. Influence of Pore Dimension and Sorption Configuration on the Heat of Sorption of Hexane on Monodimensional Siliceous Zeolites

    Article • The Journal of Physical Chemistry B, November 2005, American Chemical Society (ACS)

    Dr German Sastre

  139. A Multisite Molecular Mechanism for Baeyer–Villiger Oxidations on Solid Catalysts Using Environmentally Friendly H2O2 as Oxidant

    Article • Chemistry - A European Journal, November 2005, Wiley

    Dr German Sastre, Dr Michael Renz

  140. Dehydroaromatization of methane under non-oxidative conditions over bifunctional Mo/ITQ-2 catalysts

    Article • Catalysis Today, October 2005, Elsevier

    Dr German Sastre

  141. Ring topology and strain in pure silica zeolites

    Article • Acta Crystallographica Section A Foundations of Crystallography, August 2005, International Union of Crystallography

    Dr German Sastre

  142. An attempt to predict and rationalize relative stabilities and preferential germanium location in Si/Ge zeolites

    Article • Microporous and Mesoporous Materials, July 2005, Elsevier

    Dr German Sastre

  143. A new synthesis method for the preparation of ITQ-7 zeolites and the characterisation of the resulting materials

    Article • Comptes Rendus Chimie, March 2005, Cellule MathDoc/CEDRAM

    Dr German Sastre

  144. Derivation of an Interatomic Potential for Fluoride-Containing Microporous Silicates and Germanates

    Article • Chemistry of Materials, January 2005, American Chemical Society (ACS)

    Dr German Sastre

  145. Searching Organic Structure Directing Agents for the Synthesis of Specific Zeolitic Structures:  An Experimentally Tested Computational Study

    Article • Chemistry of Materials, January 2005, American Chemical Society (ACS)

    Dr German Sastre

  146. Pentacoordinated germanium in AST zeolite synthesised in fluoride media. A 19F NMR validated computational study

    Article • Chemical Communications, January 2005, Royal Society of Chemistry

    Dr German Sastre

  147. Xylene isomerization and aromatic alkylation in zeolites NU-87, SSZ-33, β, and ZSM-5: molecular dynamics and catalytic studies

    Article • Journal of Catalysis, October 2004, Elsevier

    Dr German Sastre

  148. Synthesis, Characterization, and Framework Heteroatom Localization in ITQ-21

    Article • Journal of the American Chemical Society, September 2004, American Chemical Society (ACS)

    Dr German Sastre

  149. Effect of the Germanium Incorporation in the Synthesis of EU-1, ITQ-13, ITQ-22, and ITQ-24 Zeolites

    Article • The Journal of Physical Chemistry B, May 2004, American Chemical Society (ACS)

    Dr German Sastre

  150. A new synthesis route of the tridirectional 12 ring channel zeolite ITQ-7

    Article • January 2004, Elsevier

    Dr German Sastre

  151. An study of cyclohexylpyrrolidine-derived quaternary organic cations as structure directing agents for synthesis of zeolites

    Article • January 2004, Elsevier

    Dr German Sastre

  152. Topological and geometrical characterization of zeotypes with a free software code called zeotsites: The case study of germanium location in octadecasil

    Article • January 2004, Elsevier

    Dr German Sastre

  153. A software tool for the topological and geometrical characterization of three-dimensional frameworks

    Article • Computational Materials Science, October 2003, Elsevier

    Dr German Sastre

  154. Ordinary Diffusion and Single File Diffusion in Zeolites with Monodimensional Channels. Benzene andn-Butane in ITQ-4 and L Zeolites

    Article • Topics in Catalysis, October 2003, Springer Science + Business Media

    Dr German Sastre

  155. On the shape selective acylation of 2-methoxynaphthalene over polymorph C of Beta (ITQ-17)

    Article • Journal of Catalysis, July 2003, Elsevier

    Dr German Sastre

  156. 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 β, EU-1, ZSM-11, and ZSM-12 Zeolites

    Article • The Journal of Physical Chemistry B, May 2003, American Chemical Society (ACS)

    Dr German Sastre

  157. 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

    Article • Chemistry of Materials, April 2003, American Chemical Society (ACS)

    Dr German Sastre

  158. 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

    Article • Angewandte Chemie, December 2002, Wiley

    Dr German Sastre

  159. 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

    Article • Angewandte Chemie, December 2002, Wiley

    Dr German Sastre

  160. Influence of the Intermolecular Interactions on the Mobility of Heptane in the Supercages of MCM-22 Zeolite. A Molecular Dynamics Study

    Article • The Journal of Physical Chemistry B, January 2002, American Chemical Society (ACS)

    Dr German Sastre

  161. 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

    Article • January 2002, Elsevier

    Dr German Sastre

  162. On the Preferential Location of Al and Proton Siting in Zeolites:  A Computational and Infrared Study

    Article • The Journal of Physical Chemistry B, December 2001, American Chemical Society (ACS)

    Dr German Sastre

  163. A Computational Study on the Templating Ability of the Trispyrrolidinium Cation in the Synthesis of ZSM-18 Zeolite

    Article • Chemistry of Materials, November 2001, American Chemical Society (ACS)

    Dr German Sastre

  164. ZeoTsites: a code for topological and crystallographic tetrahedral sites analysis in zeolites and zeotypes

    Article • Microporous and Mesoporous Materials, March 2001, Elsevier

    Dr German Sastre

  165. Al-ITQ-7, a Shape-Selective Zeolite for Acylation of 2-Methoxynaphthalene

    Article • Journal of Catalysis, January 2001, Elsevier

    Dr German Sastre

  166. On the Mechanism of Alkane Isomerisation (Isodewaxing) with Unidirectional 10-Member Ring Zeolites. A Molecular Dynamics and Catalytic Study

    Article • Journal of Catalysis, October 2000, Elsevier

    Dr German Sastre

  167. Preferential Siting of Bridging Hydroxyls and Their Different Acid Strengths in the Two-Channel System of MCM-22 Zeolite

    Article • The Journal of Physical Chemistry B, April 2000, American Chemical Society (ACS)

    Dr German Sastre

  168. The role of the electrostatic potential, electric field and electric field gradient on the acidity of AFI and CHA zeotypes

    Article • Physical Chemistry Chemical Physics, January 2000, Royal Society of Chemistry

    Dr German Sastre

  169. Molecular Dynamics of C7 Hydrocarbon Diffusion in ITQ-2. The Benefit of Zeolite Structures Containing Accessible Pockets

    Article • The Journal of Physical Chemistry B, December 1999, American Chemical Society (ACS)

    Dr German Sastre

  170. Diffusion of Octane in Silicalite:  A Molecular Dynamics Study

    Article • The Journal of Physical Chemistry B, November 1999, American Chemical Society (ACS)

    Dr German Sastre

  171. Diffusion of Benzene and Propylene in MCM-22 Zeolite. A Molecular Dynamics Study

    Article • The Journal of Physical Chemistry B, June 1999, American Chemical Society (ACS)

    Dr German Sastre

  172. Catalytic Activity of Proton Sponge: Application to Knoevenagel Condensation Reactions

    Article • Journal of Catalysis, April 1999, Elsevier

    Dr German Sastre

  173. Relation between structure and Lewis acidity of Ti-Beta and TS-1 zeolites

    Article • Chemical Physics Letters, March 1999, Elsevier

    Dr German Sastre

  174. Rationalisation of the IR stretching frequencies of Brønsted acid centres in microporous solids

    Article • Chemical Communications, January 1999, Royal Society of Chemistry

    Dr German Sastre

  175. Influence of short- and long-range factors in the Brønsted acidity of MCM-22 zeolite

    Article • Chemical Communications, January 1999, Royal Society of Chemistry

    Dr German Sastre

  176. Article • Topics in Catalysis, January 1999, Springer Science + Business Media

    Dr German Sastre

  177. Diffusion of Linear and Branched C7 Paraffins in ITQ-1 Zeolite. A Molecular Dynamics Study

    Article • The Journal of Physical Chemistry B, August 1998, American Chemical Society (ACS)

    Dr German Sastre

  178. Selective Diffusion of C8 Aromatics in a 10 and 12 MR Zeolite. A Molecular Dynamics Study

    Article • The Journal of Physical Chemistry B, April 1998, American Chemical Society (ACS)

    Dr German Sastre

  179. ChemInform Abstract: Incorporation of Buckminsterfullerene C60 in the Supercages of Zeolite Y.

    Article • ChemInform, March 1998, Wiley

    Dr German Sastre

  180. Modelling of Brnsted acidity in AFI and CHA zeotypes

    Article • Journal of the Chemical Society Faraday Transactions, January 1998, Royal Society of Chemistry

    Dr German Sastre

  181. Molecular Diffusion Processes in Crystalline Microporous Materials

    Article • MRS Proceedings, January 1998, Springer Science + Business Media

    Dr German Sastre

  182. On the Incorporation of Buckminsterfullerene C60 in the Supercages of Zeolite Y

    Article • The Journal of Physical Chemistry B, December 1997, American Chemical Society (ACS)

    Dr German Sastre

  183. Modeling of Silicon Substitution in SAPO-5 and SAPO-34 Molecular Sieves

    Article • The Journal of Physical Chemistry B, July 1997, American Chemical Society (ACS)

    Dr German Sastre

  184. Activation of Molecules in Confined Spaces:  An Approach to Zeolite−Guest Supramolecular Systems

    Article • The Journal of Physical Chemistry B, June 1997, American Chemical Society (ACS)

    Dr German Sastre

  185. Mechanisms of silicon incorporation in aluminophosphate molecular sieves

    Article • Journal of Molecular Catalysis A Chemical, May 1997, Elsevier

    Dr German Sastre

  186. Modelling of structure, sorption, synthesis and reactivity in catalytic systems1Communication presented at the First Francqui Colloquium, Brussels, 19–20 February 1996.1

    Article • Journal of Molecular Catalysis A Chemical, February 1997, Elsevier

    Dr German Sastre

  187. Introductory Lecture Computer modelling as a technique in solid state chemistry

    Article • Faraday Discussions, January 1997, Royal Society of Chemistry

    Dr German Sastre, Dr Ben Slater

  188. Quantum chemistry calculations on the effect of electron confinement upon the frontier molecular orbitals of ethylene and benzene in sodalite. Implications on reactivity

    Article • Chemical Physics Letters, January 1997, Elsevier

    Dr German Sastre

  189. Structure and Stability of Silica Species in SAPO Molecular Sieves

    Article • The Journal of Physical Chemistry B, April 1996, American Chemical Society (ACS)

    Dr German Sastre

  190. Space group symmetry and Al—O—P bond angles in AlPO4-5

    Article • Journal of Materials Chemistry, January 1996, Royal Society of Chemistry

    Dr German Sastre, Dr A. Rabdel Ruiz-Salvador

  191. A quantum-chemical study of para/ortho-toluene alkylation by adsorbed methoxy species on zeolites

    Article • Journal of Molecular Catalysis A Chemical, November 1995, Elsevier

    Dr German Sastre

  192. Quantum-chemistry calculations of surface complex and orbital control in para/ortho toluene alkylation catalyzed by big pore zeolites

    Article • January 1994, Elsevier

    Dr German Sastre

  193. SOFT AND HARD ACIDITY IN ZEOLITES AND ZEOTYPES: EVALUATION AND CATALYTIC IMPLICATIONS

    Article • January 1993, Elsevier

    Dr German Sastre

  194. Molecular orbital calculation of the soft-hard acidity of zeolites and its catalytic implications

    Article • Journal of Catalysis, August 1992, Elsevier

    Dr German Sastre