scholarly journals A first step towards quantum energy potentials of electron pairs

2019 ◽  
Vol 21 (8) ◽  
pp. 4215-4223 ◽  
Author(s):  
Julen Munárriz ◽  
Rubén Laplaza ◽  
A. Martín Pendás ◽  
Julia Contreras-García
Keyword(s):  
Force Field ◽  
Electron Pairs ◽  
Quantum Energy ◽  
Quantum Force

A first step towards the construction of a quantum force field for electron pairs in direct space is taken.

Derivation of Class II Force Fields. III. Characterization of a Quantum Force Field for Alkanes

1994 ◽  
Vol 34 (2) ◽  
pp. 195-231 ◽  
Author(s):  
J.R. Maple ◽  
M.-J. Hwang ◽  
T.P. Stockfisch ◽  
A.T. Hagler
Keyword(s):  
Force Field ◽  
Force Fields ◽  
Class Ii ◽  
Quantum Force

Derivation of class II force fields: V. Quantum force field for amides, peptides, and related compounds

1998 ◽  
Vol 19 (4) ◽  
pp. 430-458 ◽  
Author(s):  
J. R. Maple ◽  
M.-J. Hwang ◽  
K. J. Jalkanen ◽  
T. P. Stockfisch ◽  
A. T. Hagler
Keyword(s):  
Force Field ◽  
Force Fields ◽  
Class Ii ◽  
Quantum Force ◽  
Related Compounds

Hybrid classical quantum force field for modeling very large molecules

1996 ◽  
Vol 58 (2) ◽  
pp. 153-159 ◽  
Author(s):  
G�rald Monard ◽  
Michel Loos ◽  
Vincent Th�ry ◽  
Kristofor Baka ◽  
Jean-Louis Rivail
Keyword(s):  
Force Field ◽  
Large Molecules ◽  
Classical Quantum ◽  
Quantum Force

scholarly journals Recent Advances toward a General Purpose Linear-Scaling Quantum Force Field

2014 ◽  
Vol 47 (9) ◽  
pp. 2812-2820 ◽  
Author(s):  
Timothy J. Giese ◽  
Ming Huang ◽  
Haoyuan Chen ◽  
Darrin M. York
Keyword(s):  
Force Field ◽  
General Purpose ◽  
Linear Scaling ◽  
Recent Advances ◽  
Quantum Force

scholarly journals Parametrization of an Orbital-Based Linear-Scaling Quantum Force Field for Noncovalent Interactions

2014 ◽  
Vol 10 (3) ◽  
pp. 1086-1098 ◽  
Author(s):  
Timothy J. Giese ◽  
Haoyuan Chen ◽  
Ming Huang ◽  
Darrin M. York
Keyword(s):  
Force Field ◽  
Noncovalent Interactions ◽  
Linear Scaling ◽  
Quantum Force

Derivation of class II force fields. I. Methodology and quantum force field for the alkyl functional group and alkane molecules

1994 ◽  
Vol 15 (2) ◽  
pp. 162-182 ◽  
Author(s):  
J. R. Maple ◽  
M.-J. Hwang ◽  
T. P. Stockfisch ◽  
U. Dinur ◽  
M. Waldman ◽  
...  
Keyword(s):  
Force Field ◽  
Functional Group ◽  
Force Fields ◽  
Class Ii ◽  
Quantum Force

Millimetre-wave and infrared spectroscopy of Br13 CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations

1997 ◽  
Vol 90 (3) ◽  
pp. 495-497
Author(s):  
CLAUDIO ESPOSTI ◽  
FILIPPO TAMASSIA ◽  
CRISTINA PUZZARINI ◽  
RICCARDO TARRONI ◽  
ZDENEK ZELINGER
Keyword(s):  
Infrared Spectroscopy ◽  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Spectroscopic Data ◽  
Cyanogen Bromide ◽  
Millimetre Wave ◽  
Anharmonic Force

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
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