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

Agílio A. H. Pádua

doi:10.1021/jp025732n

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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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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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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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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Ab initio calculations of the structure and harmonic force fields for the amine forms of dinitramine and methyldinitramine. Vibrational spectra and their interpretation using a scaling procedure

Russian Chemical Bulletin ◽

10.1007/bf00696702 ◽

1995 ◽

Vol 44 (11) ◽

pp. 2039-2052 ◽

Cited By ~ 4

Author(s):

L. S. Khaikin ◽

O. E. Grikina ◽

V. A. Shlyapochnikov ◽

L. V. Vilkov ◽

C. W. Bock

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Vibrational Spectra ◽

Force Fields ◽

Harmonic Force ◽

Scaling Procedure

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Ab initio calculations on hono: Energies, geometries and force fields on different levels of theory

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(85)80082-8 ◽

1985 ◽

Vol 122 (3-4) ◽

pp. 213-224 ◽

Cited By ~ 20

Author(s):

Juhani Murto ◽

Markku Räsänen ◽

Antero Aspiala ◽

Timo Lotta

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Force Fields ◽

Different Levels

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Molecular geometries, vibrational frequencies, force fields and mean-square amplitudes of silicon dihalides determined from ab initio calculations

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(93)87116-u ◽

1993 ◽

Vol 283 ◽

pp. 73-83 ◽

Cited By ~ 6

Author(s):

M. Spolit ◽

F. Ramondo ◽

L. Bencivenni ◽

P. Kolandaivel ◽

R. Kumaresan

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Force Fields ◽

Vibrational Frequencies ◽

Mean Square

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Vinyl formate in the gas phase, investigated by electron diffraction, microwave spectroscopy and infrared band contour analysis, supplemented with molecular mechanics and ab-initio calculations of geometries and force fields

Journal of Molecular Structure ◽

10.1016/0022-2860(86)87061-2 ◽

1986 ◽

Vol 147 (1-2) ◽

pp. 85-104 ◽

Cited By ~ 11

Author(s):

W. Pyckhout ◽

C. Van Alsenoy ◽

H.J. Geise ◽

B. Van der Veken ◽

P. Coppens ◽

...

Keyword(s):

Electron Diffraction ◽

Ab Initio Calculations ◽

Ab Initio ◽

Molecular Mechanics ◽

Gas Phase ◽

Force Fields ◽

Microwave Spectroscopy ◽

Contour Analysis ◽

Infrared Band ◽

Band Contour

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