Ab initio versus molecular mechanics calculations for conformational energies of 2-propanol and cyclohexanol

William E. Palke; Bernard Kirtman

doi:10.1021/j100322a007

Ab initio versus molecular mechanics calculations for conformational energies of 2-propanol and cyclohexanol

The Journal of Physical Chemistry ◽

10.1021/j100322a007 ◽

1988 ◽

Vol 92 (11) ◽

pp. 3046-3048 ◽

Cited By ~ 4

Author(s):

William E. Palke ◽

Bernard Kirtman

Keyword(s):

Ab Initio ◽

Molecular Mechanics ◽

Molecular Mechanics Calculations ◽

Conformational Energies

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Symmetrically substituted silanes: (XH2C)2SiH2, (XH2C)2SiX2, (X2HC)2SiH2 and (X2HC)2SiX2 with X = F, Cl or Br. Conformational energies, structures and torsional force constants obtained by molecular-mechanics calculations

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(05)80020-x ◽

1995 ◽

Vol 372 (2-3) ◽

pp. 275-284

Author(s):

Tore H. Johansen ◽

Reidar Stølevik

Keyword(s):

Molecular Mechanics ◽

Force Constants ◽

Molecular Mechanics Calculations ◽

Conformational Energies

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Hybrid ab Initio Quantum Mechanics/Molecular Mechanics Calculations of Free Energy Surfaces for Enzymatic Reactions: The Nucleophilic Attack in Subtilisin

The Journal of Physical Chemistry B ◽

10.1021/jp973480y ◽

1998 ◽

Vol 102 (12) ◽

pp. 2293-2301 ◽

Cited By ~ 115

Author(s):

J. Bentzien ◽

R. P. Muller ◽

J. Florián ◽

A. Warshel

Keyword(s):

Free Energy ◽

Quantum Mechanics ◽

Ab Initio ◽

Molecular Mechanics ◽

Nucleophilic Attack ◽

Enzymatic Reactions ◽

Molecular Mechanics Calculations ◽

Energy Surfaces

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ChemInform Abstract: Stereodynamics of 1,3,5-Trialkyl-1,3,5-triazacyclohexanes: 1H and 13C Dynamic NMR Studies. Solvent Effects. Ab initio and Molecular Mechanics Calculations.

ChemInform ◽

10.1002/chin.200014030 ◽

2010 ◽

Vol 31 (14) ◽

pp. no-no

Author(s):

John G. Jewett ◽

James J. Breeyear ◽

Jay H. Brown ◽

C. Hackett Bushweller

Keyword(s):

Ab Initio ◽

Molecular Mechanics ◽

Solvent Effects ◽

Dynamic Nmr ◽

Nmr Studies ◽

Molecular Mechanics Calculations

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Developing ab initio quality force fields from condensed phase quantum-mechanics/molecular-mechanics calculations through the adaptive force matching method

The Journal of Chemical Physics ◽

10.1063/1.2965882 ◽

2008 ◽

Vol 129 (6) ◽

pp. 064108 ◽

Cited By ~ 86

Author(s):

Omololu Akin-Ojo ◽

Yang Song ◽

Feng Wang

Keyword(s):

Quantum Mechanics ◽

Ab Initio ◽

Molecular Mechanics ◽

Condensed Phase ◽

Force Fields ◽

Matching Method ◽

Molecular Mechanics Calculations ◽

Force Matching

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1,1,1,3,3,3-Hexabromotrisilane: structure and conformation determined by gas-phase electron diffraction, ab initio molecular orbital and molecular mechanics calculations, and vibrational spectroscopy

Journal of Molecular Structure ◽

10.1016/0022-2860(95)09025-8 ◽

1995 ◽

Vol 372 (2-3) ◽

pp. 161-172 ◽

Cited By ~ 3

Author(s):

Tore H. Johansen ◽

Kolbjørn Hagen ◽

Reidar Stølevik ◽

Margot Ernst ◽

Karl Hassler

Keyword(s):

Electron Diffraction ◽

Ab Initio ◽

Molecular Mechanics ◽

Gas Phase ◽

Molecular Orbital ◽

Vibrational Spectroscopy ◽

Molecular Mechanics Calculations ◽

Gas Phase Electron Diffraction

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Symmetrically substituted silanes: (XH2C)2SiH2, (XH2C)2SiX2, (X2HC)2SiH2 and (X2HC)2SiX2 with X  F, Cl or Br. Conformational energies, structures and torsional force constants obtained by molecular-mechanics calculations

Journal of Molecular Structure ◽

10.1016/0022-2860(95)08978-0 ◽

1995 ◽

Vol 372 (2-3) ◽

pp. 275-284

Author(s):

Tore H. Johansen ◽

Reidar Stølevik

Keyword(s):

Molecular Mechanics ◽

Force Constants ◽

Molecular Mechanics Calculations ◽

Conformational Energies

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Refinement of molecular mechanics parameters for ethers based on the conformational energies of Me–O–X (X = Me, Et, Priand But) obtained by ab initio molecular orbital calculations

Journal of the Chemical Society Perkin Transactions 2 ◽

10.1039/p29910000181 ◽

1991 ◽

pp. 181-185 ◽

Cited By ~ 6

Author(s):

Seiji Tsuzuki ◽

Kazutoshi Tanabe

Keyword(s):

Ab Initio ◽

Molecular Mechanics ◽

Molecular Orbital ◽

Molecular Orbital Calculations ◽

Conformational Energies

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Ab Initio and Molecular Mechanics Calculations of Various Substituted Ureas - Rotational Barriers and a New Parametrization for Ureas

Journal of Molecular Modeling ◽

10.1007/s0089460020217 ◽

1996 ◽

Vol 2 (9) ◽

pp. 217-226 ◽

Cited By ~ 6

Author(s):

Thomas Strassner

Keyword(s):

Ab Initio ◽

Molecular Mechanics ◽

Molecular Mechanics Calculations ◽

Rotational Barriers

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Molecular Structures of Pentamethylarsenic(V) and Trimethyldichloroarsenic(V) by Gas Electron Diffraction and ab Initio Calculations: Molecular Mechanics Calculations on Pentamethylarsenic(V), Pentaphenylarsenic(V), and Related Compounds

Organometallics ◽

10.1021/om980520r ◽

1998 ◽

Vol 17 (24) ◽

pp. 5287-5293 ◽

Cited By ~ 3

Author(s):

Tim M. Greene ◽

Anthony J. Downs ◽

Colin R. Pulham ◽

Arne Haaland ◽

Hans Peter Verne ◽

...

Keyword(s):

Electron Diffraction ◽

Ab Initio Calculations ◽

Ab Initio ◽

Molecular Mechanics ◽

Molecular Structures ◽

Gas Electron Diffraction ◽

Molecular Mechanics Calculations ◽

Related Compounds

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Conformational analysis of 1,2-dimethoxyethane by ab initio molecular orbital and molecular mechanics calculations: stabilization of the TGG' rotamer by the 1,5 CH3/O nonbonding attractive interaction

The Journal of Physical Chemistry ◽

10.1021/j100109a016 ◽

1993 ◽

Vol 97 (7) ◽

pp. 1346-1350 ◽

Cited By ~ 70

Author(s):

Seiji Tsuzuki ◽

Tadafumi Uchimaru ◽

Kazutoshi Tanabe ◽

Tsuneo Hirano

Keyword(s):

Conformational Analysis ◽

Ab Initio ◽

Molecular Mechanics ◽

Molecular Orbital ◽

Attractive Interaction ◽

Molecular Mechanics Calculations

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