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

Peter G. Boyd; Seyed Mohamad Moosavi; Matthew Witman; Berend Smit

doi:10.1021/acs.jpclett.6b02532

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

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.6b02532 ◽

2017 ◽

Vol 8 (2) ◽

pp. 357-363 ◽

Cited By ~ 65

Author(s):

Peter G. Boyd ◽

Seyed Mohamad Moosavi ◽

Matthew Witman ◽

Berend Smit

Keyword(s):

Force Field ◽

Metal Organic Frameworks ◽

Materials Properties ◽

Metal Organic

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Modeling flexibility in metal–organic frameworks: Comparison between Density-Functional Tight-Binding and Universal Force Field approaches for bonded interactions

Microporous and Mesoporous Materials ◽

10.1016/j.micromeso.2012.07.026 ◽

2012 ◽

Vol 163 ◽

pp. 215-220 ◽

Cited By ~ 25

Author(s):

Giovanni Garberoglio ◽

Simone Taioli

Keyword(s):

Force Field ◽

Density Functional ◽

Metal Organic Frameworks ◽

Tight Binding ◽

Universal Force Field ◽

Metal Organic ◽

Field Approaches

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Extension of the Universal Force Field for Metal–Organic Frameworks

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.6b00664 ◽

2016 ◽

Vol 12 (10) ◽

pp. 5215-5225 ◽

Cited By ~ 37

Author(s):

Damien E. Coupry ◽

Matthew A. Addicoat ◽

Thomas Heine

Keyword(s):

Force Field ◽

Metal Organic Frameworks ◽

Universal Force Field ◽

Metal Organic

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

Journal of Computational Chemistry ◽

10.1002/jcc.25173 ◽

2018 ◽

Vol 39 (16) ◽

pp. 999-1011 ◽

Cited By ~ 23

Author(s):

Louis Vanduyfhuys ◽

Steven Vandenbrande ◽

Jelle Wieme ◽

Michel Waroquier ◽

Toon Verstraelen ◽

...

Keyword(s):

Thermal Properties ◽

Force Field ◽

Metal Organic Frameworks ◽

Mechanical And Thermal Properties ◽

Metal Organic ◽

Improved Accuracy

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Parametrization of Nonbonded Force Field Terms for Metal–Organic Frameworks Using Machine Learning Approach

Journal of Chemical Information and Modeling ◽

10.1021/acs.jcim.1c01124 ◽

2021 ◽

Author(s):

Vadim V. Korolev ◽

Yuriy M. Nevolin ◽

Thomas A. Manz ◽

Pavel V. Protsenko

Keyword(s):

Machine Learning ◽

Force Field ◽

Metal Organic Frameworks ◽

Learning Approach ◽

Machine Learning Approach ◽

Metal Organic

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Validation of a Nonbonded Force Field for Metal-Organic Frameworks

ECS Meeting Abstracts ◽

10.1149/ma2007-01/36/1271 ◽

2007 ◽

Keyword(s):

Force Field ◽

Metal Organic Frameworks ◽

Metal Organic

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Evaluation of Force Field Performance for High-Throughput Screening of Gas Uptake in Metal–Organic Frameworks

The Journal of Physical Chemistry C ◽

10.1021/jp511674w ◽

2015 ◽

Vol 119 (6) ◽

pp. 3143-3152 ◽

Cited By ~ 48

Author(s):

Jesse G. McDaniel ◽

Song Li ◽

Emmanouil Tylianakis ◽

Randall Q. Snurr ◽

J. R. Schmidt

Keyword(s):

Force Field ◽

High Throughput ◽

High Throughput Screening ◽

Metal Organic Frameworks ◽

Field Performance ◽

Gas Uptake ◽

Metal Organic

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Combined quantum mechanical and molecular mechanical method for metal–organic frameworks: proton topologies of NU-1000

Physical Chemistry Chemical Physics ◽

10.1039/c7cp06751h ◽

2018 ◽

Vol 20 (3) ◽

pp. 1778-1786 ◽

Cited By ~ 6

Author(s):

Xin-Ping Wu ◽

Laura Gagliardi ◽

Donald G. Truhlar

Keyword(s):

Force Field ◽

Metal Organic Frameworks ◽

Quantum Mechanical ◽

Mechanical Method ◽

Metal Organic

A force field is presented for NU-1000 and tested by electronically embedded QM/MM calculations, which yield accurate structures and relative energies for various proton topologies.

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ChemInform Abstract: Molecular Dynamics Simulations of Stability of Metal-Organic Frameworks Against H2O Using the ReaxFF Reactive Force Field.

ChemInform ◽

10.1002/chin.201043001 ◽

2010 ◽

Vol 41 (43) ◽

pp. no-no ◽

Cited By ~ 1

Author(s):

Sang Soo Han ◽

Seung-Hoon Choi ◽

Adri C. T. van Duin

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Molecular Dynamics Simulations ◽

Metal Organic Frameworks ◽

Reactive Force ◽

Reactive Force Field ◽

Metal Organic ◽

Reaxff Reactive Force Field ◽

Dynamics Simulations

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Explicit treatment of hydrogen bonds in the universal force field: Validation and application for metal-organic frameworks, hydrates, and host-guest complexes

The Journal of Chemical Physics ◽

10.1063/1.4985196 ◽

2017 ◽

Vol 147 (16) ◽

pp. 161705 ◽

Cited By ~ 6

Author(s):

Damien E. Coupry ◽

Matthew A. Addicoat ◽

Thomas Heine

Keyword(s):

Hydrogen Bonds ◽

Force Field ◽

Metal Organic Frameworks ◽

Field Validation ◽

Universal Force Field ◽

Metal Organic ◽

Force Field Validation

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Coarse graining of force fields for metal–organic frameworks

Dalton Transactions ◽

10.1039/c5dt03865k ◽

2016 ◽

Vol 45 (10) ◽

pp. 4370-4379 ◽

Cited By ~ 18

Author(s):

Johannes P. Dürholt ◽

Raimondas Galvelis ◽

Rochus Schmid

Keyword(s):

Genetic Algorithm ◽

Quantum Mechanic ◽

Force Field ◽

Reference Data ◽

Metal Organic Frameworks ◽

Coarse Graining ◽

Coarse Grained ◽

Optimization Approach ◽

Metal Organic ◽

Force Field Parameters

We have adapted our genetic algorithm based optimization approach, originally developed to generate force field parameters from quantum mechanic reference data, to derive a first coarse grained force field for a MOF, taking the atomistic MOF-FF as a reference.

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