Force field for simulations of 1,2-dimethoxyethane and poly(oxyethylene) based upon ab initio electronic structure calculations on model molecules

Grant D. Smith; Richard L. Jaffe; Do Y. Yoon

doi:10.1021/j100151a021

Force field for simulations of 1,2-dimethoxyethane and poly(oxyethylene) based upon ab initio electronic structure calculations on model molecules

The Journal of Physical Chemistry ◽

10.1021/j100151a021 ◽

1993 ◽

Vol 97 (49) ◽

pp. 12752-12759 ◽

Cited By ~ 85

Author(s):

Grant D. Smith ◽

Richard L. Jaffe ◽

Do Y. Yoon

Keyword(s):

Electronic Structure ◽

Force Field ◽

Ab Initio ◽

Electronic Structure Calculations ◽

Structure Calculations ◽

Ab Initio Electronic Structure

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ChemInform Abstract: A Force Field for Simulations of 1,2-Dimethoxyethane and Poly( oxyethylene) Based Upon ab initio Electronic Structure Calculations on Model Molecules.

ChemInform ◽

10.1002/chin.199410040 ◽

2010 ◽

Vol 25 (10) ◽

pp. no-no

Author(s):

G. D. SMITH ◽

R. L. JAFFE ◽

D. Y. YOON

Keyword(s):

Electronic Structure ◽

Force Field ◽

Ab Initio ◽

Electronic Structure Calculations ◽

Structure Calculations ◽

Ab Initio Electronic Structure

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Conformations of 2,4-Dichloropentane and 2,4,6-Trichloroheptane and a Force Field for Poly(vinyl chloride) Based upon ab Initio Electronic Structure Calculations

The Journal of Physical Chemistry ◽

10.1021/j100001a029 ◽

1995 ◽

Vol 99 (1) ◽

pp. 164-172 ◽

Cited By ~ 15

Author(s):

Grant D. Smith ◽

Peter J. Ludovice ◽

Richard L. Jaffe ◽

Do Y. Yoon

Keyword(s):

Electronic Structure ◽

Force Field ◽

Ab Initio ◽

Vinyl Chloride ◽

Electronic Structure Calculations ◽

Poly Vinyl Chloride ◽

Structure Calculations ◽

Ab Initio Electronic Structure

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Ab Initio Electronic Structure Calculations by Auxiliary-Field Quantum Monte Carlo

Handbook of Materials Modeling ◽

10.1007/978-3-319-44677-6_47 ◽

2020 ◽

pp. 123-149

Author(s):

Shiwei Zhang

Keyword(s):

Monte Carlo ◽

Electronic Structure ◽

Ab Initio ◽

Quantum Monte Carlo ◽

Electronic Structure Calculations ◽

Auxiliary Field ◽

Structure Calculations ◽

Ab Initio Electronic Structure

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Grid Enabled High Level ab initio Electronic Structure Calculations for the N2+N2 Exchange Reaction

Computational Science and Its Applications – ICCSA 2012 - Lecture Notes in Computer Science ◽

10.1007/978-3-642-31125-3_29 ◽

2012 ◽

pp. 371-386 ◽

Cited By ~ 2

Author(s):

Marco Verdicchio ◽

Leonardo Pacifici ◽

Antonio Laganà

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Exchange Reaction ◽

Electronic Structure Calculations ◽

High Level ◽

Structure Calculations ◽

Ab Initio Electronic Structure

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Conformational Characteristics of Poly(oxymethylene) Based upon ab Initio Electronic Structure Calculations

The Journal of Physical Chemistry ◽

10.1021/j100087a041 ◽

1994 ◽

Vol 98 (36) ◽

pp. 9078-9082 ◽

Cited By ~ 8

Author(s):

Grant D. Smith ◽

Richard L. Jaffe ◽

Do Y. Yoon

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Electronic Structure Calculations ◽

Structure Calculations ◽

Ab Initio Electronic Structure

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Ab initio electronic structure calculations and optical properties of ordered and disordered Ni3Al

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2011.02.071 ◽

2011 ◽

Vol 509 (17) ◽

pp. 5230-5237 ◽

Cited By ~ 11

Author(s):

Altaf Hussain ◽

Sitaram Aryal ◽

Paul Rulis ◽

M. Arshad Choudhry ◽

Jun Chen ◽

...

Keyword(s):

Optical Properties ◽

Electronic Structure ◽

Ab Initio ◽

Electronic Structure Calculations ◽

Structure Calculations ◽

Ab Initio Electronic Structure

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Ab initio electronic-structure calculations on the Nb/Cu multilayer system

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/3/39/011 ◽

1991 ◽

Vol 3 (39) ◽

pp. 7651-7662 ◽

Cited By ~ 4

Author(s):

H van Leuken ◽

A Lodder

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Electronic Structure Calculations ◽

Multilayer System ◽

Structure Calculations ◽

Ab Initio Electronic Structure

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CASSCF and CASPT2 Ab Initio Electronic Structure Calculations Find Singlet Methylnitrene Is an Energy Minimum

Journal of the American Chemical Society ◽

10.1021/ja9907257 ◽

2000 ◽

Vol 122 (6) ◽

pp. 1098-1101 ◽

Cited By ~ 31

Author(s):

Carl R. Kemnitz ◽

G. Barney Ellison ◽

William L. Karney ◽

Weston Thatcher Borden

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Electronic Structure Calculations ◽

Energy Minimum ◽

Structure Calculations ◽

Ab Initio Electronic Structure

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Initiation of Electro-Oxidation of CO on Pt Based Electrodes at Full Coverage Conditions Simulated by Ab Initio Electronic Structure Calculations

The Journal of Physical Chemistry B ◽

10.1021/jp037951u ◽

2004 ◽

Vol 108 (28) ◽

pp. 9888-9892 ◽

Cited By ~ 13

Author(s):

Barry D. Dunietz ◽

Nenad M. Markovic ◽

Phil N. Ross ◽

Martin Head-Gordon

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Electronic Structure Calculations ◽

Oxidation Of Co ◽

Full Coverage ◽

Electro Oxidation ◽

Structure Calculations ◽

Ab Initio Electronic Structure

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A comparative study of molecular hydroxides of element 113 (I) and its possible analogs: Ab initio electronic structure calculations

Chemical Physics Letters ◽

10.1016/j.cplett.2015.08.017 ◽

2015 ◽

Vol 638 ◽

pp. 21-24 ◽

Cited By ~ 4

Author(s):

Yuriy Demidov ◽

Andréi Zaitsevskii

Keyword(s):

Electronic Structure ◽

Comparative Study ◽

Ab Initio ◽

Electronic Structure Calculations ◽

Structure Calculations ◽

Ab Initio Electronic Structure

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