Langevin Dipoles Model for ab Initio Calculations of Chemical Processes in Solution:  Parametrization and Application to Hydration Free Energies of Neutral and Ionic Solutes and Conformational Analysis in Aqueous Solution

Jan Florián; Arieh Warshel

doi:10.1021/jp9705075

Langevin Dipoles Model for ab Initio Calculations of Chemical Processes in Solution: Parametrization and Application to Hydration Free Energies of Neutral and Ionic Solutes and Conformational Analysis in Aqueous Solution

The Journal of Physical Chemistry B ◽

10.1021/jp9705075 ◽

1997 ◽

Vol 101 (28) ◽

pp. 5583-5595 ◽

Cited By ~ 168

Author(s):

Jan Florián ◽

Arieh Warshel

Keyword(s):

Aqueous Solution ◽

Conformational Analysis ◽

Ab Initio Calculations ◽

Ab Initio ◽

Chemical Processes ◽

Free Energies ◽

Langevin Dipoles ◽

Ionic Solutes

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Conformational analysis of model compounds of non-ionic surfactants in aqueous solution: Raman spectroscopy and ab initio MO calculations

Journal of Molecular Structure ◽

10.1016/s0022-2860(10)80030-4 ◽

1994 ◽

Vol 311 ◽

pp. 205-210 ◽

Cited By ~ 2

Author(s):

Hiroshi Yoshida ◽

Kazunori Takikawa ◽

Ichiro Kaneko ◽

Hiroatsu Matsuura

Keyword(s):

Aqueous Solution ◽

Raman Spectroscopy ◽

Conformational Analysis ◽

Ab Initio ◽

Ionic Surfactants ◽

Mo Calculations ◽

Model Compounds ◽

Ab Initio Mo Calculations ◽

Ab Initio Mo

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Structural and conformational analysis of N-chloro-N-ethylethanamine by gas electron diffraction, ab initio calculations and vibrational spectroscopy

Journal of Molecular Structure ◽

10.1016/0022-2860(93)80252-q ◽

1993 ◽

Vol 291 (1) ◽

pp. 11-22 ◽

Cited By ~ 7

Author(s):

Nobuhiko Kuze ◽

Hiroshi Takeuchi ◽

Toru Egawa ◽

Shigehiro Konaka ◽

Susan Q. Newton ◽

...

Keyword(s):

Electron Diffraction ◽

Conformational Analysis ◽

Ab Initio Calculations ◽

Ab Initio ◽

Vibrational Spectroscopy ◽

Gas Electron Diffraction

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Conformational analysis by combined ab initio and molecular mechanics procedures: ab initio calculations of some ditertiarybutyl-cyclohexanes

Tetrahedron Letters ◽

10.1016/s0040-4039(00)71340-2 ◽

1976 ◽

Vol 17 (39) ◽

pp. 3497-3498 ◽

Cited By ~ 8

Author(s):

M. Askari ◽

D.L. Merrifield ◽

Lothar Schäfer

Keyword(s):

Conformational Analysis ◽

Ab Initio Calculations ◽

Ab Initio ◽

Molecular Mechanics

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Conformational analysis from low-frequency vibrational data and ab initio calculations for 3-chloropropene

Journal of Molecular Structure ◽

10.1016/0022-2860(89)80085-7 ◽

1989 ◽

Vol 194 ◽

pp. 259-278 ◽

Cited By ~ 27

Author(s):

J.R. Durig ◽

D.T. Durig ◽

M.R. Jalilian ◽

Mengzhang Zhen ◽

T.S. Little

Keyword(s):

Conformational Analysis ◽

Ab Initio Calculations ◽

Ab Initio ◽

Low Frequency

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Conformational analysis of the core unit of crownophanes by ab initio calculations: 1,1-dibenzylethylene and related compounds

Journal of the Chemical Society Perkin Transactions 2 ◽

10.1039/b006550l ◽

2000 ◽

pp. 2448-2452 ◽

Cited By ~ 7

Author(s):

Seiji Tsuzuki ◽

Hirohiko Houjou ◽

Yoshinobu Nagawa ◽

Kazuhisa Hiratani

Keyword(s):

Conformational Analysis ◽

Ab Initio Calculations ◽

Ab Initio ◽

The Core ◽

Related Compounds

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Conformational analysis of dichloromethyl formate by the combined use of infrared and matrix-infrared spectroscopy and ab initio calculations

Physical Chemistry Chemical Physics ◽

10.1039/b306275a ◽

2003 ◽

Vol 5 (18) ◽

pp. 3864-3868

Author(s):

Martti Dahlqvist ◽

Matti Hotokka ◽

Markku Räsänen

Keyword(s):

Infrared Spectroscopy ◽

Conformational Analysis ◽

Ab Initio Calculations ◽

Ab Initio ◽

Combined Use

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ChemInform Abstract: Conformational Analysis, Barriers to Internal Rotation, Vibrational Assignment, and ab initio Calculations of 1,2-Difluoroethane.

ChemInform ◽

10.1002/chin.199305053 ◽

2010 ◽

Vol 24 (5) ◽

pp. no-no

Author(s):

J. R. DURIG ◽

J. LIU ◽

T. S. LITTLE ◽

V. F. KALASINSKY

Keyword(s):

Conformational Analysis ◽

Ab Initio Calculations ◽

Ab Initio ◽

Internal Rotation ◽

Vibrational Assignment ◽

Barriers To Internal Rotation

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Thermodynamic Parameters for Stacking and Hydrogen Bonding of Nucleic Acid Bases in Aqueous Solution: Ab Initio/Langevin Dipoles Study

The Journal of Physical Chemistry B ◽

10.1021/jp983699s ◽

1999 ◽

Vol 103 (5) ◽

pp. 884-892 ◽

Cited By ~ 97

Author(s):

Jan Florián ◽

Jiří Šponer ◽

Arieh Warshel

Keyword(s):

Aqueous Solution ◽

Hydrogen Bonding ◽

Nucleic Acid ◽

Ab Initio ◽

Thermodynamic Parameters ◽

Nucleic Acid Bases ◽

Langevin Dipoles

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The Claisen rearrangement of allyl vinyl ether in the gas phase and aqueous solution. Structures and energies predicted by high-level ab initio calculations

Chemical Physics Letters ◽

10.1016/0009-2614(95)01152-3 ◽

1995 ◽

Vol 246 (6) ◽

pp. 536-540 ◽

Cited By ~ 13

Author(s):

Mark M. Davidson ◽

Ian H. Hillier ◽

Mark A. Vincent

Keyword(s):

Aqueous Solution ◽

Ab Initio Calculations ◽

Ab Initio ◽

Gas Phase ◽

Vinyl Ether ◽

Claisen Rearrangement ◽

Solution Structures ◽

High Level

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Infrared and Raman spectra, conformational analysis, barriers to internal rotation, vibrational assignment, and ab initio calculations of trans-1,3-dichloropropene

The Journal of Physical Chemistry ◽

10.1021/j100197a014 ◽

1992 ◽

Vol 96 (18) ◽

pp. 7194-7202 ◽

Cited By ~ 8

Author(s):

J. R. Durig ◽

T. G. Costner ◽

T. S. Little ◽

D. T. Durig

Keyword(s):

Conformational Analysis ◽

Ab Initio Calculations ◽

Ab Initio ◽

Internal Rotation ◽

Raman Spectra ◽

Infrared And Raman Spectra ◽

Vibrational Assignment ◽

Barriers To Internal Rotation

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