The effect of pressure on open-framework silicates: elastic behaviour and crystal–fluid interaction

Accurate structures and energetics of neutral-framework zeotypes from dispersion-corrected DFT calculations

(2017) Michael Fischer et al.   JOURNAL OF CHEMICAL PHYSICS

The role of water in the elastic properties of aluminosilicate zeolites: DFT investigation

(2017) Ilya A. Bryukhanov et al.   JOURNAL OF MOLECULAR MODELING

Combined experimental and theoretical investigation on Fluorescence Resonance Energy Transfer of dye loaded on LTL zeolite

(2017) Wilaiporn Insuwan et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Entropy in multiple equilibria, theory and applications

(2017) Gion Calzaferri   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Structural behavior of Tl-exchanged natrolite at high pressure depending on the composition of pressure-transmitting medium

(2017) Yu. V. Seryotkin et al.   PHYSICS AND CHEMISTRY OF MINERALS

Ab Initio Calculation of Rate Constants for Molecule-Surface Reactions with Chemical Accuracy

(2016) GiovanniMaria Piccini et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

One-dimensional self-assembly of perylene-diimide dyes by unidirectional transit of zeolite channel openings

(2016) Gloria Tabacchi et al.   CHEMICAL COMMUNICATIONS

Synthesis of 1D Polymer/Zeolite Nanocomposites under High Pressure

(2016) Mario Santoro et al.   CHEMISTRY OF MATERIALS

Critical Role of Dynamic Flexibility in Ge-Containing Zeolites: Impact on Diffusion

(2016) Juan José Gutiérrez-Sevillano et al.   CHEMISTRY-A EUROPEAN JOURNAL

Supramolecular Organization of Dye Molecules in Zeolite L Channels: Synthesis, Properties, and Composite Materials

(2016) Pengpeng Cao et al.   CHEMISTRY-A EUROPEAN JOURNAL

Nuclear-relaxed elastic and piezoelectric constants of materials: Computational aspects of two quantum-mechanical approaches

(2016) Alessandro Erba et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Pressure-Induced Insertion of Ammonia Borane in the Siliceous Zeolite, Silicalite-1F

(2016) Jason Richard et al.   Journal of Physical Chemistry C

Resonant Energy Transport in Dye-Filled Monolithic Crystals of Zeolite L: Modeling of Inhomogeneity

(2016) Lucas Viani et al.   Journal of Physical Chemistry C

A Combined Energy-Force Fitting Procedure to Develop DFT-Based Force Fields

(2016) Andrea Gabrieli et al.   Journal of Physical Chemistry C

AlPO4-5 zeolite at high pressure: Crystal–fluid interaction and elastic behavior

(2016) Paolo Lotti et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Intrusion-extrusion experiments of MgCl2 aqueous solution in pure silica ferrierite: Evidence of the nature of intruded liquid by in situ high pressure synchrotron X-ray powder diffraction

(2016) Rossella Arletti et al.   MICROPOROUS AND MESOPOROUS MATERIALS

A lattice dynamics study of ZK-4 microporous material under different temperature and pressure conditions

(2016) Jorge Gulín-González et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Evolution of the bikitaite structure at high pressure: A single-crystal X-ray diffraction study

(2016) Yurii V. Seryotkin   MICROPOROUS AND MESOPOROUS MATERIALS

On the P-induced behavior of the zeolite phillipsite: an in situ single-crystal synchrotron X-ray diffraction study

(2016) Davide Comboni et al.   PHYSICS AND CHEMISTRY OF MINERALS

New insights on pressure, temperature, and chemical stability of CsAlSi5O12, a potential host for nuclear waste

(2016) G. D. Gatta et al.   PHYSICS AND CHEMISTRY OF MINERALS

Benchmarking DFT-GGA calculations for the structure optimisation of neutral-framework zeotypes

(2016) Michael Fischer et al.   THEORETICAL CHEMISTRY ACCOUNTS

Structure of Nanochannel Entrances in Stopcock-Functionalized Zeolite L Composites

(2015) Gloria Tabacchi et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The role of long-range van der Waals forces in the relative stability of SiO 2 -zeolites

(2015) Erick I. Román-Román et al.   CHEMICAL PHYSICS LETTERS

Advances in theory and their application within the field of zeolite chemistry

(2015) Veronique Van Speybroeck et al.   CHEMICAL SOCIETY REVIEWS

High Pressure Synthesis of All-Transoid Polycarbonyl [—(C═O)—]n in a Zeolite

(2015) Mario Santoro et al.   CHEMISTRY OF MATERIALS

Two-Step Pressure-Induced Superhydration in Small Pore Natrolite with Divalent Extra-Framework Cations

(2015) Donghoon Seoung et al.   CHEMISTRY OF MATERIALS

Understanding Nanopore Window Distortions in the Reversible Molecular Valve Zeolite RHO

(2015) Salvador R. G. Balestra et al.   CHEMISTRY OF MATERIALS

Large Ferrierite Crystals as Models for Catalyst Deactivation during Skeletal Isomerisation of Oleic Acid: Evidence for Pore Mouth Catalysis

(2015) Sophie C. C. Wiedemann et al.   CHEMISTRY-A EUROPEAN JOURNAL

Complex Reaction Environments and Competing Reaction Mechanisms in Zeolite Catalysis: Insights from Advanced Molecular Dynamics

(2015) Kristof De Wispelaere et al.   CHEMISTRY-A EUROPEAN JOURNAL

Flexibility windows in faujasite with explicit water and methanol extra-framework content

(2015) Stephen A. Wells et al.   DALTON TRANSACTIONS

A DFT study on Cu(I) coordination in Cu-ZSM-5: Effects of the functional choice and tuning of the ONIOM approach

(2015) Simone Morpurgo   JOURNAL OF COMPUTATIONAL CHEMISTRY

High-pressure behavior and crystal–fluid interaction under extreme conditions in paulingite [PAU-topology]

(2015) G. Diego Gatta et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Compressibility and crystal–fluid interactions in all-silica ferrierite at high pressure

(2015) Paolo Lotti et al.   MICROPOROUS AND MESOPOROUS MATERIALS

GASP: software for geometric simulations of flexibility in polyhedral and molecular framework structures

(2015) Stephen A. Wells et al.   MOLECULAR SIMULATION

Pressure-induced penetration of guest molecules in high-silica zeolites: the case of mordenite

(2015) R. Arletti et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Behaviour at high pressure of Rb7NaGa8Si12O40·3H2O (a zeolite with EDI topology): a combined experimental–computational study

(2015) G. D. Gatta et al.   PHYSICS AND CHEMISTRY OF MINERALS

CO adsorption complexes in zeolites: How does the inclusion of dispersion interactions affect predictions made from DFT calculations? The case of Na-CHA

(2015) Michael Fischer et al.   THEORETICAL CHEMISTRY ACCOUNTS

Discovery of optimal zeolites for challenging separations and chemical transformations using predictive materials modeling

(2015) Peng Bai et al.   Nature Communications

High-pressure Raman study of CH4 in melanophlogite (type I clathrate)

(2015) G. D. Gatta et al.   MINERALOGICAL MAGAZINE

High Pressure Polymerization in a Confined Space: Conjugated Chain/Zeolite Nanocomposites

(2014) Demetrio Scelta et al.   CHEMISTRY OF MATERIALS

Geochemistry and mineralogy of REY-rich mud in the eastern Indian Ocean

(2014) Kazutaka Yasukawa et al.   JOURNAL OF ASIAN EARTH SCIENCES

Potassium-Exchanged Natrolite Under Pressure. Computational Study vs Experiment

(2014) Alena Kremleva et al.   Journal of Physical Chemistry C

Large-Scale B3LYP Simulations of Ibuprofen Adsorbed in MCM-41 Mesoporous Silica as Drug Delivery System

(2014) Massimo Delle Piane et al.   Journal of Physical Chemistry C

Close-Packed Dye Molecules in Zeolite Channels Self-Assemble into Supramolecular Nanoladders

(2014) Lara Gigli et al.   Journal of Physical Chemistry C

Fast and efficient optimization of Molecular Dynamics force fields for microporous materials: Bonded interactions via force matching

(2014) Andrea Gabrieli et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Pressure-induced water intrusion in FER-type zeolites and the influence of extraframework species on structural deformations

(2014) Rossella Arletti et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Zeolites at high pressure: A review

(2014) G. D. Gatta et al.   MINERALOGICAL MAGAZINE

Irreversible xenon insertion into a small-pore zeolite at moderate pressures and temperatures

(2014) Donghoon Seoung et al.   Nature Chemistry

Highly Luminescent and Optically Switchable Hybrid Material by One-Pot Encapsulation of Dyes into MgAPO-11 Unidirectional Nanopores

(2014) Virginia Martínez-Martínez et al.   ACS Photonics

Synthesis of a Novel Zeolite through a Pressure-Induced Reconstructive Phase Transition Process

(2013) Jose L. Jordá et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Back Cover: Super-Hydrated Zeolites: Pressure-Induced Hydration in Natrolites (Chem. Eur. J. 33/2013)

(2013) Donghoon Seoung et al.   CHEMISTRY-A EUROPEAN JOURNAL

Atomic-scale mechanism for pressure-induced amorphization of β-eucryptite

(2013) Badri Narayanan et al.   JOURNAL OF APPLIED PHYSICS

Monovalent Cation-Exchanged Natrolites and Their Behavior under Pressure. A Computational Study

(2013) Alena Kremleva et al.   Journal of Physical Chemistry C

Ultraviolet–Visible Dual Absorption by Single BODIPY Dye Confined in LTL Zeolite Nanochannels

(2013) Hegoi Manzano et al.   Journal of Physical Chemistry C

Pressure-induced noble gas insertion into Linde-type A zeolite and its incompressible behaviors at high pressure

(2013) Ken Niwa et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Systematic investigation of the mechanical properties of pure silica zeolites: stiffness, anisotropy, and negative linear compressibility

(2013) François-Xavier Coudert   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Erratum to: Elastic properties of six silicate garnet end members from accurate ab initio simulations

(2013) Alessandro Erba et al.   PHYSICS AND CHEMISTRY OF MINERALS

Elastic properties of six silicate garnet end members from accurate ab initio simulations

(2013) Alessandro Erba et al.   PHYSICS AND CHEMISTRY OF MINERALS

High-pressure synthesis of a polyethylene/zeolite nano-composite material

(2013) Mario Santoro et al.   Nature Communications

Energy Transfer at the Zeolite L Boundaries: Towards Photo- and Electroresponsive Materials

(2013) Fabio Cucinotta et al.   ChemPlusChem

High-pressure study of a natural cancrinite

(2012) P. Lotti et al.   AMERICAN MINERALOGIST

Simulating the properties of small pore silicazeolites using interatomic potentials

(2012) Aldo F. Combariza et al.   CHEMICAL SOCIETY REVIEWS

Exact non-additive kinetic potentials in realistic chemical systems

(2012) Piotr de Silva et al.   JOURNAL OF CHEMICAL PHYSICS

Van der Waals interactions between hydrocarbon molecules and zeolites: Periodic calculations at different levels of theory, from density functional theory to the random phase approximation and Møller-Plesset perturbation theory

(2012) Florian Göltl et al.   JOURNAL OF CHEMICAL PHYSICS

Structure and properties of metal-exchanged zeolites studied using gradient-corrected and hybrid functionals. I. Structure and energetics

(2012) Florian Göltl et al.   JOURNAL OF CHEMICAL PHYSICS

A generalized solid-state nudged elastic band method

(2012) Daniel Sheppard et al.   JOURNAL OF CHEMICAL PHYSICS

Orientation and Order of Xanthene Dyes in the One-Dimensional Channels of Zeolite L: Bridging the Gap between Experimental Data and Molecular Behavior

(2012) Ettore Fois et al.   Journal of Physical Chemistry C

Nanochannels: Hosts for the Supramolecular Organization of Molecules and Complexes

(2012) Gion Calzaferri   LANGMUIR

On the high-pressure behavior of gobbinsite, the natural counterpart of the synthetic zeolite Na–P2

(2012) G. Diego Gatta et al.   MICROPOROUS AND MESOPOROUS MATERIALS

First-principles simulation of the absorption bands of fluorenone in zeolite L

(2012) Xiuwen Zhou et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Template-Based Geometric Simulation of Flexible Frameworks

(2012) Stephen A. Wells et al.   Materials

A critical reconsideration of biomedical and veterinary applications of natural zeolites

(2011) C. Colella   CLAY MINERALS

Inorganic molecular sieves: Preparation, modification and industrial application in catalytic processes

(2011) Cristina Martínez et al.   COORDINATION CHEMISTRY REVIEWS

Flexibility windows and phase transitions of ordered and disordered ANA framework zeolites

(2011) S. A. Wells et al.   EPL

Elastic behavior of MFI-type zeolites: Compressibility of H-ZSM-5 in penetrating and non-penetrating media

(2011) Simona Quartieri et al.   JOURNAL OF SOLID STATE CHEMISTRY

Pressure- and Heat-Induced Insertion of CO2into an Auxetic Small-Pore Zeolite

(2011) Yongjae Lee et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

On the low-temperature behavior of the zeolite gobbinsite: A single-crystal X-ray diffraction study

(2011) G. Diego Gatta et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Elastic behavior of MFI-type zeolites: 1-Compressibility of Na-ZSM-5 in penetrating and non-penetrating media

(2011) Rossella Arletti et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Density functional theory with London dispersion corrections

(2011) Stefan Grimme   Wiley Interdisciplinary Reviews-Computational Molecular Science

Metadynamics

(2011) Alessandro Barducci et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Elastic behavior of zeolite boggsite in silicon oil and aqueous medium: A case of high-pressure-induced over-hydration

(2010) R. Arletti et al.   AMERICAN MINERALOGIST

Reinvestigation of the crystal structure of the zeolite gobbinsite: A single-crystal X-ray diffraction study

(2010) G. D. Gatta et al.   AMERICAN MINERALOGIST

“Hot” Surface Activation of Molecular Complexes: Insight from Modeling Studies

(2010) Ettore Fois et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Interactions, Behavior, And Stability of Fluorenone inside Zeolite Nanochannels

(2010) Ettore Fois et al.   Journal of Physical Chemistry C

Pressure-Induced Argon Insertion into an Auxetic Small Pore Zeolite

(2010) Yongjae Lee et al.   Journal of Physical Chemistry C

Deactivation of Pressure-Induced Amorphization in Silicalite SiO2by Insertion of Guest Species

(2010) Julien Haines et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Elastic behavior and phase stability of pollucite, a potential host for nuclear waste

(2009) G. D. Gatta et al.   AMERICAN MINERALOGIST

Vapor–liquid phase equilibria of water modelled by a Kim–Gordon potential

(2009) Katie A. Maerzke et al.   CHEMICAL PHYSICS LETTERS

Compression behaviour and flexibility window of the analcime-like feldspathoids: experimental and theoretical findings

(2009) G. Diego Gatta et al.   EUROPEAN JOURNAL OF MINERALOGY

On the performance of eleven DFT functionals in the description of the vibrational properties of aluminosilicates

(2009) Raffaella Demichelis et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Hydrostatic limits of 11 pressure transmitting media

(2009) S Klotz et al.   JOURNAL OF PHYSICS D-APPLIED PHYSICS

Extreme deformation mechanisms in open-framework silicates at high-pressure: Evidence of anomalous inter-tetrahedral angles

(2009) G. Diego Gatta   MICROPOROUS AND MESOPOROUS MATERIALS

A high-pressure cubic-to-tetragonal phase-transition in melanophlogite, a SiO2 clathrate phase

(2009) Mario Tribaudino et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Impact of Zeolites on the Petroleum and Petrochemical Industry

(2009) W. Vermeiren et al.   TOPICS IN CATALYSIS

Non-hydrostatic compression of zeolite NaA in water medium: connection to anomalous conductivity

(2009) Anna Yu. Likhacheva et al.   ZEITSCHRIFT FUR KRISTALLOGRAPHIE

Leucite at high pressure: Elastic behavior, phase stability, and petrological implications

(2008) G. D. Gatta et al.   AMERICAN MINERALOGIST

Pressure-induced over-hydration and water ordering in gismondine: A synchrotron powder diffraction study

(2008) S. Ori et al.   AMERICAN MINERALOGIST

Molecular Simulations of Zeolites: Adsorption, Diffusion, and Shape Selectivity

(2008) Berend Smit et al.   CHEMICAL REVIEWS

Flexibility window controls pressure-induced phase transition in analcime

(2008) A. Sartbaeva et al.   EPL

Water nanodroplets confined in zeolite pores

(2008) François-Xavier Coudert et al.   FARADAY DISCUSSIONS

Pressure-Induced Hydration and Order−Disorder Transition in a Synthetic Potassium Gallosilicate Zeolite with Gismondine Topology

(2008) Yongjae Lee et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

High pressure deformation mechanism of Li-ABW: Synchrotron XRPD study and ab initio molecular dynamics simulations

(2008) E. Fois et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Crystal structure prediction from first principles

(2008) Scott M. Woodley et al.   NATURE MATERIALS

Thermodynamics of water intrusion in nanoporous hydrophobic solids

(2008) Fabien Cailliez et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS

Pressure-induced structural deformation and elastic behavior of wairakite

(2007) S. Ori et al.   AMERICAN MINERALOGIST

Single-crystal X-ray and Raman investigation on melanophlogite from Varano Marchesi (Parma, Italy)

(2007) M. Tribaudino et al.   AMERICAN MINERALOGIST