Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal-organic frameworks

Flexible Force Field Parameterization through Fitting on the Ab Initio-Derived Elastic Tensor

(2017) Jurn Heinen et al.   Journal of Chemical Theory and Computation

Methane Adsorption in Zr-Based MOFs: Comparison and Critical Evaluation of Force Fields

(2017) Steven Vandenbrande et al.   Journal of Physical Chemistry C

Thermodynamics of the Flexible Metal–Organic Framework Material MIL-53(Cr) From First-Principles

(2017) Eric Cockayne   Journal of Physical Chemistry C

Multiscale Modeling of the HKUST-1/Poly(vinyl alcohol) Interface: From an Atomistic to a Coarse Graining Approach

(2017) Rocio Semino et al.   Journal of Physical Chemistry C

Force-Field Prediction of Materials Properties in Metal-Organic Frameworks

(2017) Peter G. Boyd et al.   Journal of Physical Chemistry Letters

The Influence of Intrinsic Framework Flexibility on Adsorption in Nanoporous Materials

(2017) Matthew Witman et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Mechanical properties of a gallium fumarate metal–organic framework: a joint experimental-modelling exploration

(2017) Padmini Ramaswamy et al.   Journal of Materials Chemistry A

Computational development of the nanoporous materials genome

(2017) Peter G. Boyd et al.   Nature Reviews Materials

Dioxygen binding to Fe-MOF-74: microscopic insights from periodic QM/MM calculations

(2016) Adhitya Mangala Putra Moeljadi et al.   CANADIAN JOURNAL OF CHEMISTRY

Thermodynamic Insight in the High-Pressure Behavior of UiO-66: Effect of Linker Defects and Linker Expansion

(2016) Sven M. J. Rogge et al.   CHEMISTRY OF MATERIALS

Coarse graining of force fields for metal–organic frameworks

(2016) Johannes P. Dürholt et al.   DALTON TRANSACTIONS

Extension of the Universal Force Field for Metal–Organic Frameworks

(2016) Damien E. Coupry et al.   Journal of Chemical Theory and Computation

The Monomer Electron Density Force Field (MEDFF): A Physically Inspired Model for Noncovalent Interactions

(2016) Steven Vandenbrande et al.   Journal of Chemical Theory and Computation

Model Study of Thermoresponsive Behavior of Metal–Organic Frameworks Modulated by Linker Functionalization

(2016) Mohammad Alaghemandi et al.   Journal of Physical Chemistry C

Exploring the Flexibility of MIL-47(V)-Type Materials Using Force Field Molecular Dynamics Simulations

(2016) J. Wieme et al.   Journal of Physical Chemistry C

A general forcefield for accurate phonon properties of metal–organic frameworks

(2016) Jessica K. Bristow et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Mechanical energy storage performance of an aluminum fumarate metal–organic framework

(2016) Pascal G. Yot et al.   Chemical Science

A Comparison of Barostats for the Mechanical Characterization of Metal–Organic Frameworks

(2015) S.M.J. Rogge et al.   Journal of Chemical Theory and Computation

QuickFF: A program for a quick and easy derivation of force fields for metal-organic frameworks fromab initioinput

(2015) Louis Vanduyfhuys et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

DFT-Derived Force Fields for Modeling Hydrocarbon Adsorption in MIL-47(V)

(2015) Ambarish R. Kulkarni et al.   LANGMUIR

Semi-analytical mean-field model for predicting breathing in metal–organic frameworks

(2015) L. Vanduyfhuys et al.   MOLECULAR SIMULATION

Prediction of flexibility of metal–organic frameworks CAU-13 and NOTT-300 by first principles molecular simulations

(2014) Aurélie U. Ortiz et al.   CHEMICAL COMMUNICATIONS

Flexible metal–organic frameworks

(2014) A. Schneemann et al.   CHEMICAL SOCIETY REVIEWS

Computation-Ready, Experimental Metal–Organic Frameworks: A Tool To Enable High-Throughput Screening of Nanoporous Crystals

(2014) Yongchul G. Chung et al.   CHEMISTRY OF MATERIALS

Computer Simulations of Soft Matter: Linking the Scales

(2014) Raffaello Potestio et al.   Entropy

A General Quantum Mechanically Derived Force Field (QMDFF) for Molecules and Condensed Phase Simulations

(2014) Stefan Grimme   Journal of Chemical Theory and Computation

Transferable Force Field for Metal–Organic Frameworks from First-Principles: BTW-FF

(2014) Jessica K. Bristow et al.   Journal of Chemical Theory and Computation

Extension of the Universal Force Field to Metal–Organic Frameworks

(2014) Matthew A. Addicoat et al.   Journal of Chemical Theory and Computation

Aluminum-1,4-cyclohexanedicarboxylates: High-Throughput and Temperature-Dependent in Situ EDXRD Studies

(2013) Felicitas Niekiel et al.   INORGANIC CHEMISTRY

On the Thermodynamics of Framework Breathing: A Free Energy Model for Gas Adsorption in MIL-53

(2013) An Ghysels et al.   Journal of Physical Chemistry C

Diffusion of Binary CO2/CH4 Mixtures in the MIL-47(V) and MIL-53(Cr) Metal–Organic Framework Type Solids: A Combination of Neutron Scattering Measurements and Molecular Dynamics Simulations

(2013) Fabrice Salles et al.   Journal of Physical Chemistry C

MOF-FF - A flexible first-principles derived force field for metal-organic frameworks

(2013) Sareeya Bureekaew et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

The Chemistry and Applications of Metal-Organic Frameworks

(2013) H. Furukawa et al.   SCIENCE

Hypothetical 3D-periodic covalent organic frameworks: exploring the possibilities by a first principles derived force field

(2012) Sareeya Bureekaew et al.   CRYSTENGCOMM

Scrutinizing negative thermal expansion in MOF-5 by scattering techniques and ab initio calculations

(2012) Nina Lock et al.   DALTON TRANSACTIONS

Ab Initio Parametrized Force Field for the Flexible Metal–Organic Framework MIL-53(Al)

(2012) L. Vanduyfhuys et al.   Journal of Chemical Theory and Computation

Molecular-Level Characterization of the Breathing Behavior of the Jungle-Gym-type DMOF-1 Metal–Organic Framework

(2012) Jason S. Grosch et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Selectivity and direct visualization of carbon dioxide and sulfur dioxide in a decorated porous host

(2012) Sihai Yang et al.   Nature Chemistry

Mechanical properties of hybrid inorganic–organic framework materials: establishing fundamental structure–property relationships

(2011) Jin Chong Tan et al.   CHEMICAL SOCIETY REVIEWS

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Flexibility in a Metal-Organic Framework Material Controlled by Weak Dispersion Forces: The Bistability of MIL-53(Al)

(2010) Andrew M. Walker et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Elucidating Negative Thermal Expansion in MOF-5

(2010) Nina Lock et al.   Journal of Physical Chemistry C

Adsorption of light hydrocarbons in the flexible MIL-53(Cr) and rigid MIL-47(V) metal–organic frameworks: a combination of molecular simulations and microcalorimetry/gravimetry measurements

(2010) N. Rosenbach Jr et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Systematic First Principles Parameterization of Force Fields for Metal−Organic Frameworks using a Genetic Algorithm Approach

(2009) Maxim Tafipolsky et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Sorption-Induced Breathing in the Flexible Metal Organic Framework CrMIL-53: Force-Field Simulations and Electronic Structure Analysis

(2009) David S. Coombes et al.   Journal of Physical Chemistry C

Molecular Dynamics Simulations of Breathing MOFs: Structural Transformations of MIL-53(Cr) upon Thermal Activation and CO2Adsorption

(2008) Fabrice Salles et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Origin of the exceptional negative thermal expansion in metal-organic framework-5Zn4O(1,4−benzenedicarboxylate)3

(2008) W. Zhou et al.   PHYSICAL REVIEW B

Hybrid porous solids: past, present, future

(2007) Gérard Férey   CHEMICAL SOCIETY REVIEWS