ESTIMATION OF THE STEREOSELECTIVITY OF SOME REACTIONS ON ALKYL 1-PHENYLETHYL SULFIDES AND KETONES BY MOLECULAR FORCE FIELD CALCULATIONS

1982 ◽  
Vol 11 (6) ◽  
pp. 777-780 ◽  
Author(s):  
Minoru Hirota ◽  
Kazuhisa Abe ◽  
Hiroshi Tashiro ◽  
Motohiro Nishio
Keyword(s):  
Force Field ◽  
Force Field Calculations ◽  
Molecular Force ◽  
Molecular Force Field

PREDICTION OF ROTAMERIC PREFERENCES IN 9-(1-METHOXYETHYL)TRIPTYCENE DERIVATIVES BY MOLECULAR FORCE FIELD CALCULATIONS

1984 ◽  
Vol 13 (5) ◽  
pp. 665-668 ◽  
Author(s):  
Kazuhisa Abe ◽  
Minoru Hirota ◽  
Gaku Yamamoto ◽  
Michnori Oki
Keyword(s):  
Force Field ◽  
Force Field Calculations ◽  
Molecular Force ◽  
Molecular Force Field

Regularizing algorithms for molecular force field calculations

1992 ◽  
Vol 272 ◽  
pp. 13-33 ◽  
Author(s):  
I.V. Kochikov ◽  
G.M. Kuramshina ◽  
Yu.A. Pentin ◽  
A.G. Yagola
Keyword(s):  
Force Field ◽  
Force Field Calculations ◽  
Regularizing Algorithms ◽  
Molecular Force ◽  
Molecular Force Field

Molecular Force Field Calculations on Large Computers

1991 ◽  
Vol 02 (01) ◽  
pp. 505-509 ◽  
Author(s):  
T. SUNDIUS
Keyword(s):  
Force Field ◽  
Force Constants ◽  
Force Field Calculations ◽  
Large Molecules ◽  
Large Sets ◽  
Molecular Force ◽  
Molecular Force Field ◽  
Initial Force

A program for molecular force field calculations (MOLVIB) has been implemented on a CRAY X-MP computer, in order to test its performance for large molecules. Convergence tests were also performed with large sets of molecules to study how variations in the initial force constants affect the final force field.

Molecular force field evaluation by empirical constraints

1976 ◽  
Vol 73 ◽  
pp. 1051-1057
Author(s):  
Sadao Isotani ◽  
Alain J.-P. Alix
Keyword(s):  
Force Field ◽  
Field Evaluation ◽  
Molecular Force ◽  
Molecular Force Field

Molecular force field and structure of water: Recent microwave results

1974 ◽  
Vol 53 (1) ◽  
pp. 62-76 ◽  
Author(s):  
Robert L. Cook ◽  
Frank C. De Lucia ◽  
Paul Helminger
Keyword(s):  
Force Field ◽  
Structure Of Water ◽  
Molecular Force ◽  
Molecular Force Field
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