Comment on “Classical polarizable force fields parametrized from ab initio calculations” [J. Chem. Phys. 117, 1416 (2002)]

Riccardo Chelli; Piero Procacci

doi:10.1063/1.1530164

Comment on “Classical polarizable force fields parametrized from ab initio calculations” [J. Chem. Phys. 117, 1416 (2002)]

The Journal of Chemical Physics ◽

10.1063/1.1530164 ◽

2003 ◽

Vol 118 (3) ◽

pp. 1571-1572 ◽

Cited By ~ 6

Author(s):

Riccardo Chelli ◽

Piero Procacci

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Force Fields ◽

Chem Phys ◽

Polarizable Force Fields

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Comparing polarizable force fields to ab initio calculations reveals nonclassical effects in condensed phases

The Journal of Chemical Physics ◽

10.1063/1.1931653 ◽

2005 ◽

Vol 122 (23) ◽

pp. 234107 ◽

Cited By ~ 32

Author(s):

Riccardo Chelli ◽

Vincenzo Schettino ◽

Piero Procacci

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Force Fields ◽

Condensed Phases ◽

Polarizable Force Fields

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Classical polarizable force fields parametrized from ab initio calculations

The Journal of Chemical Physics ◽

10.1063/1.1487822 ◽

2002 ◽

Vol 117 (4) ◽

pp. 1416-1433 ◽

Cited By ~ 47

Author(s):

Gloria Tabacchi ◽

Christopher J. Mundy ◽

Jürg Hutter ◽

Michele Parrinello

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Force Fields ◽

Polarizable Force Fields

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Torsion Energy Profiles and Force Fields Derived from Ab Initio Calculations for Simulations of Hydrocarbon−Fluorocarbon Diblocks and Perfluoroalkylbromides

The Journal of Physical Chemistry A ◽

10.1021/jp025732n ◽

2002 ◽

Vol 106 (43) ◽

pp. 10116-10123 ◽

Cited By ~ 37

Author(s):

Agílio A. H. Pádua

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Force Fields ◽

Energy Profiles ◽

Torsion Energy

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Erratum: Ab initio calculations of potential energy curves of Hg2 and TlHg [J. Chem. Phys. 81, 1872 (1984)]

The Journal of Chemical Physics ◽

10.1063/1.448982 ◽

1985 ◽

Vol 82 (3) ◽

pp. 1619-1619

Author(s):

Karen Calvert Celestino ◽

Walter C. Ermler

Keyword(s):

Potential Energy ◽

Ab Initio Calculations ◽

Ab Initio ◽

Chem Phys ◽

Potential Energy Curves

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Ab initio calculations of force fields for H2CN and C1HCN and vibrational energies of H2CN

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/s1386-1425(97)00010-3 ◽

1997 ◽

Vol 53 (8) ◽

pp. 1179-1188 ◽

Cited By ~ 79

Author(s):

Stuart Carter ◽

Joel M. Bowman ◽

Lawrence B. Harding

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Force Fields ◽

Vibrational Energies

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Molecular Dynamics Study of Molecular and Dissociative Adsorption Using System-Specific Force Fields Based on Ab Initio Calculations: CO/Cu(110) and $$\text {CH}_4/\text {Pt(110)}$$

Topics in Catalysis ◽

10.1007/s11244-019-01196-9 ◽

2019 ◽

Vol 62 (12-16) ◽

pp. 1044-1052

Author(s):

Giulia N. Seminara ◽

Iván F. Peludhero ◽

Wei Dong ◽

Alejandra E. Martínez ◽

H. Fabio Busnengo

Keyword(s):

Molecular Dynamics ◽

Ab Initio Calculations ◽

Ab Initio ◽

Force Fields ◽

Dissociative Adsorption ◽

Specific Force

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Methacrolein in the gas phase, investigated by electron diffraction, microwave and vibrational spectroscopy, supplemented with ab initio calculations of geometries and force fields

Journal of Molecular Structure ◽

10.1016/0022-2860(93)80282-z ◽

1993 ◽

Vol 299 ◽

pp. 43-59 ◽

Cited By ~ 10

Author(s):

Y. Wang ◽

J. De Smedt ◽

I. Coucke ◽

C. Van Alsenoy ◽

H.J. Geise

Keyword(s):

Electron Diffraction ◽

Ab Initio Calculations ◽

Ab Initio ◽

Gas Phase ◽

Vibrational Spectroscopy ◽

Force Fields

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Anharmonic force fields from ab initio calculations

Journal of Molecular Structure ◽

10.1016/0022-2860(82)85024-2 ◽

1982 ◽

Vol 79 ◽

pp. 13-18 ◽

Cited By ~ 2

Author(s):

D. Steele

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Force Fields ◽

Anharmonic Force

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Parametrization and Validation of Coarse Grained Force-Fields Derived from ab Initio Calculations

Journal of Chemical Theory and Computation ◽

10.1021/ct050328o ◽

2006 ◽

Vol 2 (3) ◽

pp. 556-567 ◽

Cited By ~ 18

Author(s):

Giacomo Prampolini

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Force Fields ◽

Coarse Grained

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Erratum: Accurate ab initio quartic force fields for the ions HCO+ and HOC+ [J. Chem. Phys. 99, 286 (1993)]

The Journal of Chemical Physics ◽

10.1063/1.466241 ◽

1993 ◽

Vol 99 (11) ◽

pp. 9326-9326 ◽

Cited By ~ 4

Author(s):

J. M. L. Martin ◽

Peter R. Taylor ◽

Timothy J. Lee

Keyword(s):

Ab Initio ◽

Force Fields ◽

Chem Phys

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