Conformational Analysis of Sulfur Mustard from Molecular Mechanics, Semiempirical, and ab Initio Methods

1994 ◽  
Vol 98 (14) ◽  
pp. 3669-3674 ◽  
Author(s):  
William H. Donovan ◽  
George R. Famini
Keyword(s):  
Conformational Analysis ◽  
Ab Initio ◽  
Molecular Mechanics ◽  
Sulfur Mustard ◽  
Ab Initio Methods

Molecular Mechanics and ab Initio Conformational Analysis of 12-Membered and 14-Membered Tetrathia-Crown Ethers

2001 ◽  
Vol 105 (50) ◽  
pp. 11266-11275 ◽  
Author(s):  
Patrick Bultinck ◽  
Annelies Huyghebaert ◽  
Christian Van Alsenoy ◽  
Andre Goeminne
Keyword(s):  
Conformational Analysis ◽  
Ab Initio ◽  
Molecular Mechanics ◽  
Crown Ethers

scholarly journals Conformational Analysis of 1,2-Ethanediamine and 1,3-Propanediamine by CFF, PCILO and ab initio Methods.

1983 ◽  
Vol 37a ◽  
pp. 79-91 ◽  
Author(s):  
Kjeld Rasmussen ◽  
Camillo Tosi ◽  
Knut Fægri, Jr. ◽  
Arne Haaland ◽  
Birgitte E. R. Schilling ◽  
...  
Keyword(s):  
Conformational Analysis ◽  
Ab Initio ◽  
Ab Initio Methods

A molecular mechanics valence force field for sulfonamides derived by ab initio methods

1991 ◽  
Vol 95 (24) ◽  
pp. 9803-9811 ◽  
Author(s):  
John B. Nicholas ◽  
Robert Vance ◽  
Eric Martin ◽  
Benjamin J. Burke ◽  
A. J. Hopfinger
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Molecular Mechanics ◽  
Ab Initio Methods ◽  
Valence Force ◽  
Valence Force Field
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