Advanced software for the calculation of thermochemistry, kinetics, and dynamics

Recent results are presented for the efficient computation of matrix eigenvalue and eigenvector equations, the fitting of discrete sets of energy points using interpolating moving least squares methods, and time-dependent and time-independent calculations of molecular dynamics and cumulative reactio...

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Veröffentlicht in:	Journal of physics. Conference series 2005-01, Vol.16 (1), p.247-251
Hauptverfasser:	Medvedev, D M, Gray, S K, Wagner, A F, Minkoff, M, Shepard, R
Format:	Artikel
Sprache:	eng
Schlagworte:	Eigenvalues Eigenvectors Mathematical analysis Molecular dynamics Physics Thermochemistry Time dependence
Online-Zugang:	Volltext bestellen
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