Titlebook: Optimization in Computational Chemistry and Molecular Biology; Local and Global App C. A. Floudas,P. M. Pardalos Book 2000 Springer Science

休闲

Visualization of Chemical Databases Using the Singular Value Decomposition and Truncated-Newton Minyses and drug design applications. The compounds in the database are described as vectors in the high-dimensional space of chemical descriptors. The algorithm is based on the singular value decomposition (SVD) combined with a minimization procedure implemented with the efficient truncated-Newton pro

性学院

Optimization of Carbon and Silicon Cluster Geometry for Tersoff Potential using Differential Evolutoration and localization of search, periodically uses topographical information on the objective function, in particular the ..-nearest neighbour graph. The algorithm is tested on hard practical problems from computational chemistry. These are the problems of semi-empirical many-body potential energ

Anonymous