Dynamics of H2 adsorbed in porous materials as revealed by computational analysis of inelastic neutron scattering spectra

Exceptional H2 sorption characteristics in a Mg2+-based metal–organic framework with small pores: insights from experimental and theoretical studies

(2016) Tony Pham et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Inelastic Neutron Scattering and Theoretical Studies of H2 Sorption in a Dy(III)-Based Phosphine Coordination Material

(2015) Katherine A. Forrest et al.   CHEMISTRY OF MATERIALS

Dramatic Effect of the Electrostatic Parameters on H2 Sorption in an M-MOF-74 Analogue

(2015) Tony Pham et al.   CRYSTAL GROWTH & DESIGN

Understanding Hydrogen Sorption in In-soc-MOF: A Charged Metal-Organic Framework with Open-Metal Sites, Narrow Channels, and Counterions

(2015) Tony Pham et al.   CRYSTAL GROWTH & DESIGN

Ewald Summation for Molecular Simulations

(2015) Brad A. Wells et al.   Journal of Chemical Theory and Computation

Investigating H2 Sorption in a Fluorinated Metal–Organic Framework with Small Pores Through Molecular Simulation and Inelastic Neutron Scattering

(2015) Katherine A. Forrest et al.   LANGMUIR

Intriguing differences in hydrogen adsorption in CPO-27 materials induced by metal substitution

(2015) Mali H. Rosnes et al.   Journal of Materials Chemistry A

A high rotational barrier for physisorbed hydrogen in an fcu-metal–organic framework

(2014) Tony Pham et al.   CHEMICAL COMMUNICATIONS

Capturing the H2–Metal Interaction in Mg-MOF-74 Using Classical Polarization

(2014) Tony Pham et al.   Journal of Physical Chemistry C

Understanding the H2 Sorption Trends in the M-MOF-74 Series (M = Mg, Ni, Co, Zn)

(2014) Tony Pham et al.   Journal of Physical Chemistry C

M2(m-dobdc) (M = Mg, Mn, Fe, Co, Ni) Metal–Organic Frameworks Exhibiting Increased Charge Density and Enhanced H2 Binding at the Open Metal Sites

(2014) Matthew T. Kapelewski et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Dramatic effect of pore size reduction on the dynamics of hydrogen adsorbed in metal–organic materials

(2014) Patrick Nugent et al.   Journal of Materials Chemistry A

Structure and spectroscopy of hydrogen adsorbed in a nickel metal–organic framework

(2013) Craig M. Brown et al.   CHEMICAL PHYSICS

Efficient calculation of many-body induced electrostatics in molecular systems

(2013) Keith McLaughlin et al.   JOURNAL OF CHEMICAL PHYSICS

Investigating the Gas Sorption Mechanism in an rht-Metal–Organic Framework through Computational Studies

(2013) Tony Pham et al.   Journal of Physical Chemistry C

Computational Studies of CO2 Sorption and Separation in an Ultramicroporous Metal–Organic Material

(2013) Katherine A. Forrest et al.   Journal of Physical Chemistry C

Tunable Rare-Earth fcu-MOFs: A Platform for Systematic Enhancement of CO2 Adsorption Energetics and Uptake

(2013) Dong-Xu Xue et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Chemistry and Applications of Metal-Organic Frameworks

(2013) H. Furukawa et al.   SCIENCE

Simulations of hydrogen sorption in rht-MOF-1: identifying the binding sites through explicit polarization and quantum rotation calculations

(2013) Tony Pham et al.   Journal of Materials Chemistry A

On Demand: The Singular rht Net, an Ideal Blueprint for the Construction of a Metal-Organic Framework (MOF) Platform

(2012) Jarrod F. Eubank et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Synthesis of a honeycomb-like Cu-based metal–organic framework and its carbon dioxide adsorption behaviour

(2012) Raúl Sanz et al.   DALTON TRANSACTIONS

Understanding hydrogen sorption in a polar metal-organic framework with constricted channels

(2012) Abraham C. Stern et al.   JOURNAL OF CHEMICAL PHYSICS

Hydrogen adsorbed in a metal organic framework-5: Coupled translation-rotation eigenstates from quantum five-dimensional calculations

(2012) Ivana Matanović et al.   JOURNAL OF CHEMICAL PHYSICS

Methyl Dynamics Flattens Barrier to Proton Transfer in Crystalline Tetraacetylethane

(2012) Gordon J. Kearley et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Simulation of the Mechanism of Gas Sorption in a Metal–Organic Framework with Open Metal Sites: Molecular Hydrogen in PCN-61

(2012) Katherine A. Forrest et al.   Journal of Physical Chemistry C

Enhanced Binding Affinity, Remarkable Selectivity, and High Capacity of CO2 by Dual Functionalization of a rht-Type Metal-Organic Framework

(2011) Baiyan Li et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The unique rht-MOF platform, ideal for pinpointing the functionalization and CO2adsorption relationship

(2011) Ryan Luebke et al.   CHEMICAL COMMUNICATIONS

Hydrogen Storage in Metal–Organic Frameworks

(2011) Myunghyun Paik Suh et al.   CHEMICAL REVIEWS

Theory and spectroscopy of an incarcerated quantum rotor: The infrared spectroscopy, inelastic neutron scattering and nuclear magnetic resonance of H2@C60 at cryogenic temperature

(2011) Salvatore Mamone et al.   COORDINATION CHEMISTRY REVIEWS

Materials for Hydrogen Storage: Past, Present, and Future

(2011) Puru Jena   Journal of Physical Chemistry Letters

Quantum calculation of inelastic neutron scattering spectra of a hydrogen molecule inside a nanoscale cavity based on rigorous treatment of the coupled translation-rotation dynamics

(2011) Minzhong Xu et al.   PHYSICAL REVIEW B

First-principles approach to rotational-vibrational frequencies and infrared intensity forH2adsorbed in nanoporous materials

(2011) Lingzhu Kong et al.   PHYSICAL REVIEW B

Interaction of hydrogen with accessible metal sites in the metal–organic frameworks M2(dhtp) (CPO-27-M; M = Ni, Co, Mg)

(2010) Pascal D. C. Dietzel et al.   CHEMICAL COMMUNICATIONS

Hydrogen storage properties and neutron scattering studies of Mg2(dobdc)—a metal–organic framework with open Mg2+adsorption sites

(2010) Kenji Sumida et al.   CHEMICAL COMMUNICATIONS

Interaction of Hydrogen with Extraframework Cations in Zeolite Hosts Probed by Inelastic Neutron Scattering Spectroscopy

(2010) Juergen Eckert et al.   JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY

Quantum Dynamics of a Hydrogen Molecule Inside an Anisotropic Open-Cage Fullerene: Coupled Translation-Rotation Eigenstates and Comparison with Inelastic Neutron Scattering Spectroscopy†

(2010) Shufeng Ye et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Origin of the Enhanced Interaction of Molecular Hydrogen with Extraframework Cu+ and FeO+ Cations in Zeolite Hosts. A Periodic DFT Study

(2010) Xavier Solans-Monfort et al.   Journal of Physical Chemistry C

Inelastic neutron scattering of a quantum translator-rotator encapsulated in a closed fullerene cage: Isotope effects and translation-rotation coupling inH2@C60andHD@C60

(2010) A. J. Horsewill et al.   PHYSICAL REVIEW B

High-density automotive hydrogen storage with cryogenic capable pressure vessels

(2009) Salvador M. Aceves et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Coupled translation-rotation eigenstates of H2 in C60 and C70 on the spectroscopically optimized interaction potential: Effects of cage anisotropy on the energy level structure and assignments

(2009) Minzhong Xu et al.   JOURNAL OF CHEMICAL PHYSICS

Coupled Translation−Rotation Eigenstates of H2, HD, and D2in the Large Cage of Structure II Clathrate Hydrate: Comparison with the Small Cage and Rotational Raman Spectroscopy†

(2009) Minzhong Xu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A Predictive Model of Hydrogen Sorption for Metal−Organic Materials

(2009) Jonathan L. Belof et al.   Journal of Physical Chemistry C

Ab Initio Study of Hydrogen Adsorption in MOF-5

(2009) Kaido Sillar et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Zeolite-likeMetal−Organic Frameworks (ZMOFs) as Hydrogen Storage Platform: Lithium and Magnesium Ion-Exchange and H2-(rho-ZMOF) Interaction Studies

(2009) Farid Nouar et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Hydrogen adsorption in HKUST-1: a combined inelastic neutron scattering and first-principles study

(2009) Craig M Brown et al.   NANOTECHNOLOGY

Energetics and Dynamics ofH2Adsorbed in a Nanoporous Material at Low Temperature

(2009) Lingzhu Kong et al.   PHYSICAL REVIEW LETTERS

Quantum Translator-Rotator: Inelastic Neutron Scattering of Dihydrogen Molecules Trapped inside Anisotropic Fullerene Cages

(2009) A. J. Horsewill et al.   PHYSICAL REVIEW LETTERS

Gas adsorption applications of porous metal–organic frameworks

(2009) Shengqian Ma   PURE AND APPLIED CHEMISTRY

Enhancing H2Uptake by “Close-Packing” Alignment of Open Copper Sites in Metal-Organic Frameworks

(2008) Xi-Sen Wang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Materials for hydrogenstorage: current research trends and perspectives

(2008) Annemieke W. C. van den Berg et al.   CHEMICAL COMMUNICATIONS

Hydrogen adsorption strength and sites in the metal organic framework MOF5: Comparing experiment and model calculations

(2008) F.M. Mulder et al.   CHEMICAL PHYSICS

Quantum dynamics of H2, D2, and HD in the small dodecahedral cage of clathrate hydrate: Evaluating H2-water nanocage interaction potentials by comparison of theory with inelastic neutron scattering experiments

(2008) Minzhong Xu et al.   JOURNAL OF CHEMICAL PHYSICS

H2, HD, and D2 inside C60: Coupled translation-rotation eigenstates of the endohedral molecules from quantum five-dimensional calculations

(2008) Minzhong Xu et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum dynamics of coupled translational and rotational motions of H2 inside C60

(2008) Minzhong Xu et al.   JOURNAL OF CHEMICAL PHYSICS

An Accurate and Transferable Intermolecular Diatomic Hydrogen Potential for Condensed Phase Simulation

(2008) Jonathan L. Belof et al.   Journal of Chemical Theory and Computation

Further Investigation of the Effect of Framework Catenation on Hydrogen Uptake in Metal−Organic Frameworks

(2008) Shengqian Ma et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Increasing the Density of Adsorbed Hydrogen with Coordinatively Unsaturated Metal Centers in Metal−Organic Frameworks

(2008) Yun Liu et al.   LANGMUIR

Quantum dynamics of adsorbedH2in the microporous framework MOF-5 analyzed using diffuse reflectance infrared spectroscopy

(2008) S. A. FitzGerald et al.   PHYSICAL REVIEW B

Fullerene Nanocage Capacity for Hydrogen Storage

(2007) Olga V. Pupysheva et al.   NANO LETTERS