First-Principles-Derived Force Field for Copper Paddle-Wheel-Based Metal−Organic Frameworks

Maxim Tafipolsky; Saeed Amirjalayer; Rochus Schmid

doi:10.1021/jp104441d

First-Principles-Derived Force Field for Copper Paddle-Wheel-Based Metal−Organic Frameworks

The Journal of Physical Chemistry C ◽

10.1021/jp104441d ◽

2010 ◽

Vol 114 (34) ◽

pp. 14402-14409 ◽

Cited By ~ 71

Author(s):

Maxim Tafipolsky ◽

Saeed Amirjalayer ◽

Rochus Schmid

Keyword(s):

Force Field ◽

First Principles ◽

Metal Organic Frameworks ◽

Paddle Wheel ◽

Metal Organic

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Exploring Network Topologies of Copper Paddle Wheel Based Metal–Organic Frameworks with a First-Principles Derived Force Field

The Journal of Physical Chemistry C ◽

10.1021/jp200123g ◽

2011 ◽

Vol 115 (31) ◽

pp. 15133-15139 ◽

Cited By ~ 41

Author(s):

Saeed Amirjalayer ◽

Maxim Tafipolsky ◽

Rochus Schmid

Keyword(s):

Force Field ◽

First Principles ◽

Metal Organic Frameworks ◽

Paddle Wheel ◽

Network Topologies ◽

Metal Organic

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

Journal of Chemical Theory and Computation ◽

10.1021/ct500515h ◽

2014 ◽

Vol 10 (10) ◽

pp. 4644-4652 ◽

Cited By ~ 57

Author(s):

Jessica K. Bristow ◽

Davide Tiana ◽

Aron Walsh

Keyword(s):

Force Field ◽

First Principles ◽

Metal Organic Frameworks ◽

Metal Organic ◽

Transferable Force Field

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

physica status solidi (b) ◽

10.1002/pssb.201248460 ◽

2013 ◽

Vol 250 (6) ◽

pp. 1128-1141 ◽

Cited By ~ 102

Author(s):

Sareeya Bureekaew ◽

Saeed Amirjalayer ◽

Maxim Tafipolsky ◽

Christian Spickermann ◽

Tapta Kanchan Roy ◽

...

Keyword(s):

Force Field ◽

First Principles ◽

Metal Organic Frameworks ◽

Metal Organic

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Understanding carbon dioxide capture on metal–organic frameworks from first-principles theory: The case of MIL-53(X), with X = Fe3+, Al3+, and Cu2+

The Journal of Chemical Physics ◽

10.1063/5.0054874 ◽

2021 ◽

Vol 155 (2) ◽

pp. 024701

Author(s):

Giane B. Damas ◽

Luciano T. Costa ◽

Rajeev Ahuja ◽

C. Moyses Araujo

Keyword(s):

Carbon Dioxide ◽

First Principles ◽

Carbon Dioxide Capture ◽

Metal Organic Frameworks ◽

Metal Organic

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Cation Characterization and CO2Capture in Li+-Exchanged Metal−Organic Frameworks: From First-Principles Modeling to Molecular Simulation†

Industrial & Engineering Chemistry Research ◽

10.1021/ie100214a ◽

2011 ◽

Vol 50 (1) ◽

pp. 62-68 ◽

Cited By ~ 39

Author(s):

R. Babarao ◽

J. W. Jiang

Keyword(s):

Molecular Simulation ◽

First Principles ◽

Metal Organic Frameworks ◽

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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Stability and Hydrolyzation of Metal Organic Frameworks with Paddle-Wheel SBUs upon Hydration

Chemistry of Materials ◽

10.1021/cm301427w ◽

2012 ◽

Vol 24 (16) ◽

pp. 3153-3167 ◽

Cited By ~ 252

Author(s):

Kui Tan ◽

Nour Nijem ◽

Pieremanuele Canepa ◽

Qihan Gong ◽

Jing Li ◽

...

Keyword(s):

Metal Organic Frameworks ◽

Paddle Wheel ◽

Metal Organic

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