Potential energy parameters from crystalline state properties

1978 ◽  
Vol 45 (3) ◽  
pp. 221-232 ◽  
Author(s):  
C. Malinowska-Adamska
Keyword(s):  
Potential Energy ◽  
Crystalline State ◽  
Energy Parameters

scholarly journals Optimization of Potential-Energy Parameters for Folding of Several Proteins

2004 ◽  
Vol 44 (3) ◽  
pp. 594 ◽  
Author(s):  
Lee Julian ◽  
Kim Seung-Yeon ◽  
Lee Jooyoung
Keyword(s):  
Potential Energy ◽  
Energy Parameters

An ab Initio Study of van der Waals Potential Energy Parameters for Silver Clusters

2011 ◽  
Vol 115 (11) ◽  
pp. 2332-2339 ◽  
Author(s):  
Vesa Hänninen ◽  
Markus Korpinen ◽  
Qinghua Ren ◽  
Robert Hinde ◽  
Lauri Halonen
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Van Der Waals ◽  
Silver Clusters ◽  
Ab Initio Study ◽  
Energy Parameters

The orientational behaviour of dichlorobenzenes in nematic liquid crystal solvents

1989 ◽  
Vol 67 (1) ◽  
pp. 54-59 ◽  
Author(s):  
C. T. Yim ◽  
D. F. R. Gilson
Keyword(s):  
Liquid Crystal ◽  
Liquid Crystals ◽  
Potential Energy ◽  
Electric Field ◽  
Electric Field Gradient ◽  
Short Range ◽  
Orientational Order ◽  
Energy Parameters ◽  
Average Electric Field ◽  
Shape And Size

The orientational order parameters of ortho-, meta-, and para-dichlorobenzene, dissolved in the nematic solvents EBBA and 1132, have been measured as functions of temperature and concentration, and used to determine the values of the potential energy parameters for each solute–solvent pair. These potentials have been interpreted in terms of a short-range contribution, which depends upon the shape and size of the solute molecule, plus a long-range term due to the interaction between the average electric field gradient from the solvent and the molecular quadrupole moment of the solute. Keywords: dichlorobenzenes, nematic solvents, liquid crystals, orientation, potential energy parameters.

Development of CHARMM Additive Potential Energy Parameters for α-Methyl Amino Acids

2021 ◽  
Author(s):  
Anthony J. Pane ◽  
Wenbo Yu ◽  
Asaminew Aytenfisu ◽  
Jude Tunyi ◽  
Richard M. Venable ◽  
...  
Keyword(s):  
Amino Acids ◽  
Potential Energy ◽  
Energy Parameters

Potential-Energy Function for Diatomic Molecules

1971 ◽  
Vol 49 (10) ◽  
pp. 1315-1319 ◽  
Author(s):  
T. Tietz
Keyword(s):  
Potential Energy ◽  
Energy Function ◽  
Schrodinger Equation ◽  
Diatomic Molecules ◽  
Potential Energy Function ◽  
Simple Expression ◽  
Potential Curve ◽  
Energy Parameters ◽  
Continuous Energy ◽  
Analytic Expression

The purpose of this paper is to give a simple expression for the potential-energy function for diatomic molecules for which one can solve the Schrödinger equation exactly for both discrete and continuous energy parameters E. The analytic expression for this potential curve is illustrated numerically for several diatomic molecules.

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