273 search results - page 42 / 55 » Chemistry |
TEC
2008
14 years 9 months ago
2008
Abstract-- This article describes the Candidate Design Environment we developed for efficient identification of promising drug candidates. Developing effective drugs from active mo...
JCC
2007
14 years 9 months ago
2007
: The role of radial nodes, or of their absence, in valence orbitals for chemical bonding and periodic trends is discussed from a unified viewpoint. In particular, we emphasize th...
JCC
2007
14 years 9 months ago
2007
Abstract: A new parallel algorithm has been developed for calculating the analytic energy derivatives of full accuracy second order Møller-Plesset perturbation theory (MP2). Its m...
JCC
2007
14 years 9 months ago
2007
Abstract: Starting from the 1980s and onwards, Valence Bond theory has been enjoying renaissance that is characterized by the development of a growing number of ab initio methods, ...
SIAMAM
2000
14 years 9 months ago
2000
A nonlinear multiscale technique is used to describe the time history of a spatially homogeneous chain-branching/chain-breaking explosion when chain branching is much faster than c...