From small fullerenes to the graphene limit: A harmonic force-field method for fullerenes and a comparison to density functional calculations for Goldberg-Coxeter fullerenes up to C980

Lukas N. Wirz; Ralf Tonner; Andreas Hermann; Rebecca Sure; Peter Schwerdtfeger

doi:10.1002/jcc.23894

From small fullerenes to the graphene limit: A harmonic force-field method for fullerenes and a comparison to density functional calculations for Goldberg-Coxeter fullerenes up to C980

Journal of Computational Chemistry ◽

10.1002/jcc.23894 ◽

2015 ◽

Vol 37 (1) ◽

pp. 10-17 ◽

Cited By ~ 8

Author(s):

Lukas N. Wirz ◽

Ralf Tonner ◽

Andreas Hermann ◽

Rebecca Sure ◽

Peter Schwerdtfeger

Keyword(s):

Force Field ◽

Density Functional Calculations ◽

Density Functional ◽

Field Method ◽

Harmonic Force

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Two theoretical simulations of hydrocarbons thermal cracking: Reactive force field and density functional calculations

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2007.12.031 ◽

2008 ◽

Vol 852 (1-3) ◽

pp. 62-70 ◽

Cited By ~ 15

Author(s):

J-Philippe Leininger ◽

Christian Minot ◽

François Lorant

Keyword(s):

Force Field ◽

Density Functional Calculations ◽

Density Functional ◽

Thermal Cracking ◽

Reactive Force ◽

Reactive Force Field ◽

Theoretical Simulations

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Molecular structure and force field of boron tribromide as determined from combined analysis of gas electron diffraction and spectroscopic data and supported by quantum-chemical density-functional calculations

Journal of Molecular Structure ◽

10.1016/s0022-2860(96)09435-5 ◽

1996 ◽

Vol 385 (3) ◽

pp. 159-165 ◽

Cited By ~ 6

Author(s):

Kjell-Gunnar Martinsen ◽

Natalja Vogt ◽

Hans Vidar Volden ◽

Vasilii S. Lyutsarev ◽

Jürgen Vogt

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Force Field ◽

Density Functional Calculations ◽

Quantum Chemical ◽

Spectroscopic Data ◽

Density Functional ◽

Gas Electron Diffraction ◽

Combined Analysis ◽

Boron Tribromide

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The harmonic force field of benzene. A local density functional study

The Journal of Chemical Physics ◽

10.1063/1.464983 ◽

1993 ◽

Vol 98 (6) ◽

pp. 4793-4804 ◽

Cited By ~ 70

Author(s):

Attila Bérces ◽

Tom Ziegler

Keyword(s):

Force Field ◽

Density Functional ◽

Local Density ◽

Functional Study ◽

Harmonic Force ◽

Density Functional Study ◽

Local Density Functional

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Coupled-cluster and density functional calculations of the molecular structure, infrared spectra, Raman spectra, and harmonic force constants for methanol

Molecular Physics ◽

10.1080/002689797171337 ◽

1997 ◽

Vol 91 (3) ◽

pp. 439-448 ◽

Cited By ~ 24

Author(s):

JAN FLORIAN ◽

JERZY LESZCZYNSKI ◽

BENNY G. JOHNSON ◽

LIONEL GOODMAN

Keyword(s):

Molecular Structure ◽

Raman Spectra ◽

Infrared Spectra ◽

Density Functional Calculations ◽

Density Functional ◽

Force Constants ◽

Coupled Cluster ◽

Harmonic Force

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The harmonic force field of benzene calculated by local density functional theory

Chemical Physics Letters ◽

10.1016/0009-2614(93)85316-g ◽

1993 ◽

Vol 203 (5-6) ◽

pp. 592-597 ◽

Cited By ~ 9

Author(s):

Attila Bérces ◽

Tom Ziegler

Keyword(s):

Density Functional Theory ◽

Force Field ◽

Density Functional ◽

Local Density ◽

Harmonic Force ◽

Functional Theory ◽

Local Density Functional Theory ◽

Local Density Functional

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Force field parameterization of copper(I)-olefin systems from density functional calculations

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(96)04978-0 ◽

1997 ◽

Vol 397 (1-3) ◽

pp. 39-50 ◽

Cited By ~ 13

Author(s):

Fredrik Hæffner ◽

Tore Brinck ◽

Markus Haeberlein ◽

Christina Moberg

Keyword(s):

Force Field ◽

Density Functional Calculations ◽

Density Functional ◽

Force Field Parameterization

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Molecular conformations and harmonic force field of 1,3,5-benzenetriol molecule from ab initio and density functional theory investigations

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(96)04768-9 ◽

1997 ◽

Vol 390 (1-3) ◽

pp. 139-148 ◽

Cited By ~ 24

Author(s):

M. Spoliti ◽

L. Bencivenni ◽

J.J. Quirante ◽

F. Ramondo

Keyword(s):

Density Functional Theory ◽

Force Field ◽

Ab Initio ◽

Density Functional ◽

Harmonic Force ◽

Functional Theory ◽

Molecular Conformations

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ChemInform Abstract: The Harmonic Force Field of Benzene. A Local Density Functional Study.

ChemInform ◽

10.1002/chin.199330042 ◽

2010 ◽

Vol 24 (30) ◽

pp. no-no

Author(s):

A. BERCES ◽

T. ZIEGLER

Keyword(s):

Force Field ◽

Density Functional ◽

Local Density ◽

Functional Study ◽

Harmonic Force ◽

Density Functional Study ◽

Local Density Functional

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Coupled-cluster and density functional calculations of the molecular structure, infrared spectra, Raman spectra, and harmonic force constants for methanol

Molecular Physics ◽

10.1080/00268979709482734 ◽

1997 ◽

Vol 91 (3) ◽

pp. 439-447 ◽

Cited By ~ 3

Author(s):

JAN FLORIAN ◽

JERZY LESZCZYNSKI ◽

BENNY JOHNSON ◽

LIONEL GOODMAN

Keyword(s):

Molecular Structure ◽

Raman Spectra ◽

Infrared Spectra ◽

Density Functional Calculations ◽

Density Functional ◽

Force Constants ◽

Coupled Cluster ◽

Harmonic Force

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Density Functional Calculations of EPR Parameter g Tensors of Some Transition Metal Complexes

Indian Journal Of Applied Research ◽

10.15373/2249555x/nov2012/52 ◽

2011 ◽

Vol 2 (2) ◽

pp. 139-141

Author(s):

Vinita Prajapati ◽

◽

P.L.Verma P.L.Verma ◽

Dhirendra Prajapati ◽

B.K.Gupta B.K.Gupta

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Density Functional Calculations ◽

Density Functional

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