An ab initio investigation of the potential energy function and rotation—vibration energies of H2O·Na+

Chemical Physics Letters ◽

10.1016/s0009-2614(91)85058-5 ◽

1991 ◽

Vol 185 (3-4) ◽

pp. 265-269 ◽

Author(s):

Vladimir Špirko ◽

Nadim M. Daadoch ◽

Hans J∅rgen Aa. Jensen ◽

Poul J∅rgensen ◽

Trygve Helgaker

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Energy Function ◽

Potential Energy Function

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Spectroscopic Determination of the Ring-Twisting Potential Energy Function of 1,3-Cyclohexadiene and Comparison with Ab Initio Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp012170j ◽

2001 ◽

Vol 105 (45) ◽

pp. 10230-10236 ◽

Author(s):

Daniel Autrey ◽

Jaebum Choo ◽

Jaan Laane

Keyword(s):

Potential Energy ◽

Ab Initio Calculations ◽

Ab Initio ◽

Energy Function ◽

Potential Energy Function ◽

Spectroscopic Determination

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Ab initio potential energy function for the dynamics of the fluoronium ion

International Journal of Quantum Chemistry ◽

10.1002/qua.560470503 ◽

1993 ◽

Vol 47 (5) ◽

pp. 335-373 ◽

Author(s):

F. A. Gianturco ◽

E. Buonomo ◽

E. Semprini ◽

F. Stefani ◽

Amadeo Palma

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Energy Function ◽

Potential Energy Function

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An ab initio study of the structure, torsional potential energy function, and electric properties of disilane, ethane, and their deuterated isotopomers

The Journal of Chemical Physics ◽

10.1063/1.1830437 ◽

2005 ◽

Vol 122 (5) ◽

pp. 054315 ◽

Author(s):

Cristina Puzzarini ◽

Peter R. Taylor

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Energy Function ◽

Potential Energy Function ◽

Electric Properties ◽

Ab Initio Study ◽

Torsional Potential

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Ab Initio Ground‐State Potential Energy Function and Vibration‐Rotation Energy Levels of Aluminum Monohydride

Journal of Computational Chemistry ◽

10.1002/jcc.26026 ◽

2019 ◽

Vol 40 (29) ◽

pp. 2522-2529

Author(s):

Jacek Koput

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Ground State ◽

Energy Function ◽

Energy Levels ◽

Potential Energy Function ◽

State Potential ◽

Vibration Rotation ◽

Rotation Energy

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The ab initio ground-state potential energy function of beryllium monohydride, BeH

The Journal of Chemical Physics ◽

10.1063/1.3671610 ◽

2011 ◽

Vol 135 (24) ◽

pp. 244308 ◽

Author(s):

Jacek Koput

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Ground State ◽

Energy Function ◽

Potential Energy Function ◽

State Potential

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Improved side-chain prediction accuracy using an ab initio potential energy function and a very large rotamer library

Protein Science ◽

10.1110/ps.03250104 ◽

2004 ◽

Vol 13 (3) ◽

pp. 735-751 ◽

Author(s):

R. W. Peterson

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Energy Function ◽

Prediction Accuracy ◽

Potential Energy Function ◽

Rotamer Library

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Empirical potential energy function toward ab initio folding G protein-coupled receptors

IEEE/ACM Transactions on Computational Biology and Bioinformatics ◽

10.1109/tcbb.2020.3008014 ◽

2020 ◽

pp. 1-1

Author(s):

Hongjie Wu ◽

Huajing Ling ◽

Lei Gao ◽

Qiming Fu ◽

Weizhong Lu ◽

...

Keyword(s):

Potential Energy ◽

Ab Initio ◽

G Protein ◽

Energy Function ◽

Potential Energy Function ◽

G Protein Coupled Receptors ◽

Empirical Potential ◽

G Protein Coupled

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Far-Infrared Spectra, ab Initio Calculations, and the Ring-Puckering Potential Energy Function of 2,3-Dihydrofuran

The Journal of Physical Chemistry A ◽

10.1021/jp0106810 ◽

2001 ◽

Vol 105 (28) ◽

pp. 6894-6899 ◽

Author(s):

Daniel Autrey ◽

Jaan Laane

Keyword(s):

Potential Energy ◽

Ab Initio Calculations ◽

Ab Initio ◽

Infrared Spectra ◽

Energy Function ◽

Far Infrared ◽

Potential Energy Function ◽

Ring Puckering ◽

Far Infrared Spectra

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Ab initio study ground-state potential energy function of SiCl+

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2005.05.031 ◽

2005 ◽

Vol 728 (1-3) ◽

pp. 159-166 ◽

Author(s):

Ting-Qi Ren ◽

Shi-Liang Ding ◽

Chuan-Lu Yang

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Ground State ◽

Energy Function ◽

Potential Energy Function ◽

Ab Initio Study ◽

State Potential

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A Model DMMP/TiO2 (110) Intermolecular Potential Energy Function Developed from ab Initio Calculations

The Journal of Physical Chemistry C ◽

10.1021/jp1112137 ◽

2011 ◽

Vol 115 (25) ◽

pp. 12403-12413 ◽

Author(s):

Li Yang ◽

Ramona Taylor ◽

Wibe A. de Jong ◽

William L. Hase

Keyword(s):

Potential Energy ◽

Ab Initio Calculations ◽

Ab Initio ◽

Energy Function ◽

Potential Energy Function ◽

Intermolecular Potential

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