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JCC
2002
14 years 12 months ago
2002
: The quasi-degenerate perturbation theory (QDPT) with complete active space (CAS) self-consistent field (SCF) reference functions is extended to the general multiconfiguration (MC...
JCC
2002
14 years 12 months ago
2002
: A protocol is described for the treatment of molecular polarization in force field calculations. The resulting model is consistent in that both inter- and intramolecular polariza...
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JCC
2002
14 years 12 months ago
2002
: Constant dielectric (CD) and distance-dependent dielectric (DDD) functions are the most popular and widespread in the Molecular Mechanics simulations of large molecular systems. ...
JCC
2002
14 years 12 months ago
2002
: A fast and general analytical approach was developed for the calculation of the approximate van der Waals and solvent-accessible surface areas. The method is based on three basic...
JCC
2010
14 years 10 months ago
2010
Abstract: Modern graphics processing units (GPUs) are flexibly programmable and have peak computational throughput significantly faster than conventional CPUs. Herein, we describ...