List of works - German Sastre

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

article

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

scientific article published on 18 January 2007

A multisite molecular mechanism for Baeyer-Villiger oxidations on solid catalysts using environmentally friendly H2O2 as oxidant.

scientific article

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

article

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

article

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

scientific article published on 03 August 2018

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

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

scientific article published on 10 October 2007

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

scientific article published on 20 December 2010

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

scientific article

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

article

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

scientific article published on 18 June 2013

Computational Study of Location and Role of Fluoride in Zeolite Structures

article

Computational Study of19F NMR Spectra of Double Four Ring-Containing Si/Ge-Zeolites

article

Configuration-Dependent Photoinduced Electron Transfer in Diastereomeric Naphthalene-Amino-Naphthalene Triads

scientific article published on 23 July 2015

Confinement effects in the hydrogen adsorption on paddle wheel containing metal-organic frameworks

scientific article published on 17 January 2012

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

article

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

article

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

article

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

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

Drug-Drug Interactions within Protein Cavities Probed by Triplet-Triplet Energy Transfer

scientific article published on 25 April 2013

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

article

Engineered contrast agents in a single structure for T1–T2 dual magnetic resonance imaging

article

From microscopic insights of H2 adsorption to uptake estimations in MOFs

scientific article published on 23 August 2011

Gas confinement in compartmentalized coordination polymers for highly selective sorption.

scientific article published on 13 February 2017

Generation of the Thymine Triplet State by Through-Bond Energy Transfer

scientific article published on 26 April 2019

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

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

article

Influence of pore dimension and sorption configuration on the heat of sorption of hexane on monodimensional siliceous zeolites

scientific article published in December 2005

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

article

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

scientific article published on 19 March 2020

Look beneath the surface

scientific article published on 01 October 2020

Modular Organic Structure-Directing Agents for the Synthesis of Zeolites

scientific article published on 01 November 2010

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

article

Multifunctional hybrid organic-inorganic catalytic materials with a hierarchical system of well-defined micro- and mesopores.

scientific article published on October 2010

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

article

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

article

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

article published in 2003

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

article

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

article

Photophysical properties of Kuratowski-type coordination compounds [M(II)Zn4Cl4(Me2bta)6] (M(II) = Zn or Ru) featuring long-lived excited electronic states.

scientific article published on 3 May 2011

Predicting Structural Feasibility of Silica and Germania Zeolites

article

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

Propane/Propylene Diffusion in Zeolites: Framework Dynamics

article

Quantum-chemistry calculations of hydrogen adsorption in MOF-5

scientific article published on 17 August 2009

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

Rings and Strain in Pure Silica Zeolites

article

Screening of hypothetical metal-organic frameworks for H2 storage

scientific article published on 01 September 2014

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

article

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

scientific article published in May 2015

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

scientific article published in June 2014

Synergistically enhance confined diffusion by continuum intersecting channels in zeolites

scientific article published in March 2021

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

scientific article published in 2019

Synthesis of a novel zeolite through a pressure-induced reconstructive phase transition process.

scientific article published in August 2013

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

article

The confinement effect in zeolites

article published in 2009

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

article

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

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

scientific article published in 2022

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

article

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

article

Zeolite structure determination using genetic algorithms and geometry optimisation

article

List of works by German Sastre

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

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

A multisite molecular mechanism for Baeyer-Villiger oxidations on solid catalysts using environmentally friendly H2O2 as oxidant.

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

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

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

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

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

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

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

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

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

Computational Study of Location and Role of Fluoride in Zeolite Structures

Computational Study of19F NMR Spectra of Double Four Ring-Containing Si/Ge-Zeolites

Configuration-Dependent Photoinduced Electron Transfer in Diastereomeric Naphthalene-Amino-Naphthalene Triads

Confinement effects in the hydrogen adsorption on paddle wheel containing metal-organic frameworks

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

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

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

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

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

Drug-Drug Interactions within Protein Cavities Probed by Triplet-Triplet Energy Transfer

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

Engineered contrast agents in a single structure for T1–T2 dual magnetic resonance imaging

From microscopic insights of H2 adsorption to uptake estimations in MOFs

Gas confinement in compartmentalized coordination polymers for highly selective sorption.

Generation of the Thymine Triplet State by Through-Bond Energy Transfer

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

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

Influence of pore dimension and sorption configuration on the heat of sorption of hexane on monodimensional siliceous zeolites

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

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

Look beneath the surface

Modular Organic Structure-Directing Agents for the Synthesis of Zeolites

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

Multifunctional hybrid organic-inorganic catalytic materials with a hierarchical system of well-defined micro- and mesopores.

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

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

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

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

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

Photophysical properties of Kuratowski-type coordination compounds [M(II)Zn4Cl4(Me2bta)6] (M(II) = Zn or Ru) featuring long-lived excited electronic states.

Predicting Structural Feasibility of Silica and Germania Zeolites

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

Propane/Propylene Diffusion in Zeolites: Framework Dynamics

Quantum-chemistry calculations of hydrogen adsorption in MOF-5

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

Rings and Strain in Pure Silica Zeolites

Screening of hypothetical metal-organic frameworks for H2 storage

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

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

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

Synergistically enhance confined diffusion by continuum intersecting channels in zeolites

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

Synthesis of a novel zeolite through a pressure-induced reconstructive phase transition process.

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

The confinement effect in zeolites

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

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

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

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

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

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

Zeolite structure determination using genetic algorithms and geometry optimisation