Evaluation of Force-Field Calculations of Lattice Energies on a Large Public Dataset, Assessment of Pharmaceutical Relevance, and Comparison to Density Functional Theory

Richard L. Marchese Robinson; Dawn Geatches; Chris Morris; Rebecca Mackenzie; Andrew G. P. Maloney; Kevin J. Roberts; Alexandru Moldovan; Ernest Chow; Klimentina Pencheva; Dinesh Ramesh Mirpuri Vatvani

doi:10.1021/acs.jcim.9b00601

Evaluation of Force-Field Calculations of Lattice Energies on a Large Public Dataset, Assessment of Pharmaceutical Relevance, and Comparison to Density Functional Theory

Journal of Chemical Information and Modeling ◽

10.1021/acs.jcim.9b00601 ◽

2019 ◽

Vol 59 (11) ◽

pp. 4778-4792 ◽

Cited By ~ 3

Author(s):

Richard L. Marchese Robinson ◽

Dawn Geatches ◽

Chris Morris ◽

Rebecca Mackenzie ◽

Andrew G. P. Maloney ◽

...

Keyword(s):

Density Functional Theory ◽

Force Field ◽

Density Functional ◽

Force Field Calculations ◽

Functional Theory ◽

Public Dataset ◽

Lattice Energies

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Dispersion-Corrected Density Functional Theory and Classical Force Field Calculations of Water Loading on a Pyrophyllite(001) Surface

The Journal of Physical Chemistry C ◽

10.1021/jp305801d ◽

2012 ◽

Vol 116 (32) ◽

pp. 17134-17141 ◽

Cited By ~ 30

Author(s):

Guozhen Zhang ◽

W. A. Al-Saidi ◽

Evgeniy M. Myshakin ◽

Kenneth D. Jordan

Keyword(s):

Density Functional Theory ◽

Force Field ◽

Density Functional ◽

Force Field Calculations ◽

Functional Theory ◽

Water Loading

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Predicting Multicomponent Adsorption Isotherms in Open-Metal Site Materials Using Force Field Calculations Based on Energy Decomposed Density Functional Theory

Chemistry - A European Journal ◽

10.1002/chem.201603895 ◽

2016 ◽

Vol 22 (50) ◽

pp. 18045-18050 ◽

Cited By ~ 9

Author(s):

Jurn Heinen ◽

Nicholas C. Burtch ◽

Krista S. Walton ◽

Célia Fonseca Guerra ◽

David Dubbeldam

Keyword(s):

Density Functional Theory ◽

Force Field ◽

Adsorption Isotherms ◽

Density Functional ◽

Force Field Calculations ◽

Multicomponent Adsorption ◽

Functional Theory ◽

Metal Site

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A Density Functional Theory Derived Force Field for Histidine and Tryptophan

Spectroscopy of Biological Molecules: Modern Trends ◽

10.1007/978-94-011-5622-6_238 ◽

1997 ◽

pp. 527-528

Author(s):

H. Gallouj ◽

P. Lagant ◽

G. Vergoten

Keyword(s):

Density Functional Theory ◽

Force Field ◽

Density Functional ◽

Functional Theory

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Calculation of Young’s Modulus of MoS2-Based Single-Wall Nanotubes Using Force-Field and Hybrid Density Functional Theory

Physics of the Solid State ◽

10.1134/s1063783418120065 ◽

2018 ◽

Vol 60 (12) ◽

pp. 2551-2558 ◽

Cited By ~ 1

Author(s):

A. V. Bandura ◽

S. I. Lukyanov ◽

R. A. Evarestov ◽

D. D. Kuruch

Keyword(s):

Density Functional Theory ◽

Force Field ◽

Young’S Modulus ◽

Density Functional ◽

Young's Modulus ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Single Wall Nanotubes ◽

Hybrid Density Functional

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Coupling Real-Time Time-Dependent Density Functional Theory with Polarizable Force Field

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.7b02320 ◽

2017 ◽

Vol 8 (21) ◽

pp. 5283-5289 ◽

Cited By ~ 13

Author(s):

Greta Donati ◽

Andrew Wildman ◽

Stefano Caprasecca ◽

David B. Lingerfelt ◽

Filippo Lipparini ◽

...

Keyword(s):

Density Functional Theory ◽

Force Field ◽

Real Time ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Polarizable Force Field ◽

Dependent Density

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A force field derived by density functional theory for 4-ethylimidazole: use of the ultraviolet resonance Raman intensities to check the vibrational analysis

Journal of Raman Spectroscopy ◽

10.1002/(sici)1097-4555(199711)28:11<909::aid-jrs187>3.0.co;2-x ◽

1997 ◽

Vol 28 (11) ◽

pp. 909-916 ◽

Cited By ~ 5

Author(s):

H. Gallouj ◽

P. Lagant ◽

G. Vergoten

Keyword(s):

Density Functional Theory ◽

Force Field ◽

Density Functional ◽

Resonance Raman ◽

Vibrational Analysis ◽

Functional Theory ◽

Resonance Raman Intensities ◽

Raman Intensities ◽

Ultraviolet Resonance Raman

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Density functional theory studies on molecular structure and IR spectra of 9-methyladenine: A scaled quantum mechanical force field approach

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(2000)76:6<686::aid-qua2>3.0.co;2-b ◽

2000 ◽

Vol 76 (6) ◽

pp. 686-699 ◽

Cited By ~ 28

Author(s):

Ying Xue ◽

Daiqian Xie ◽

Guosen Yan

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Ir Spectra ◽

Force Field ◽

Density Functional ◽

Mechanical Force ◽

Quantum Mechanical ◽

Functional Theory ◽

Field Approach

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Conformations, vibrational spectra and force field of 1-methyl-2-(2′-pyridyl)benzimidazole: experimental data and density functional theory investigation in comparison with 2-(2′-pyridyl)benzimidazole

Structural Chemistry ◽

10.1007/s11224-015-0693-6 ◽

2015 ◽

Vol 27 (1) ◽

pp. 209-219 ◽

Cited By ~ 2

Author(s):

G. M. Kuramshina ◽

O. A. Vakula ◽

N. I. Vakula ◽

A. G. Majouga ◽

V. M. Senyavin ◽

...

Keyword(s):

Experimental Data ◽

Density Functional Theory ◽

Force Field ◽

Vibrational Spectra ◽

Density Functional ◽

Functional Theory

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Polarization response of water and methanol investigated by a polarizable force field and density functional theory calculations: Implications for charge transfer

The Journal of Chemical Physics ◽

10.1063/1.1851504 ◽

2005 ◽

Vol 122 (7) ◽

pp. 074504 ◽

Cited By ~ 33

Author(s):

Riccardo Chelli ◽

Marco Pagliai ◽

Piero Procacci ◽

Gianni Cardini ◽

Vincenzo Schettino

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Force Field ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Polarizable Force Field ◽

Polarization Response

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Pyrolysis Mechanism of Metal-Ion-Exchanged Lignite: A Combined Reactive Force Field and Density Functional Theory Study

Energy & Fuels ◽

10.1021/ef501156b ◽

2014 ◽

Vol 28 (8) ◽

pp. 5373-5381 ◽

Cited By ~ 17

Author(s):

Guang-Yue Li ◽

Quan-An Xie ◽

Hang Zhang ◽

Rui Guo ◽

Feng Wang ◽

...

Keyword(s):

Density Functional Theory ◽

Force Field ◽

Metal Ion ◽

Density Functional ◽

Reactive Force ◽

Density Functional Theory Study ◽

Reactive Force Field ◽

Functional Theory ◽

Pyrolysis Mechanism

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