10 search results - page 1 / 2 » Molecular Potential Energy Surfaces by Interpolation |
ICCS
2003
Springer
13 years 10 months ago
2003
Springer
ITCC
2005
IEEE
13 years 10 months ago
2005
IEEE
New developments in the field of theoretical chemistry require the computation of numerous Molecular Potential Energy Surfaces (PESs) to generate adequate quantum force field pa...
JCC
2006
13 years 4 months ago
2006
: Heuristic molecular lipophilicity potential (HMLP) is applied in the study of lipophilicity and hydrphilcity of 20 natural amino acids side chains. The HMLP parameters, surface a...
SMA
2010
ACM
13 years 5 months ago
2010
ACM
Bio-molecules reach their stable configuration in solvent which is primarily water with a small concentration of salt ions. One approximation of the total free energy of a bio-mol...
JCC
2007
13 years 4 months ago
2007
: This essay provides a perspective on several issues in valence bond theory: the physical significance of semilocal bonding orbitals, the capability of valence bond concepts to e...