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JCC
2007
13 years 5 months ago
2007
: An improvement to the grid-based algorithm of Henkelman et al. for the calculation of Bader volumes is suggested, which more accurately calculates atomic properties as predicted ...
JCC
2007
13 years 5 months ago
2007
: Proteins are flexible systems and commonly populate several functionally important states. To understand protein function, these states and their energies have to be identified...
JCC
2007
13 years 5 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
13 years 5 months ago
2007
Abstract: The physical interactions among electrons and nuclei, responsible for the chemistry of atoms and molecules, is well described by quantum mechanics and chemistry is theref...
JCC
2007
13 years 5 months ago
2007
: In this paper, I will look at the rather convoluted discovery process which gave birth to the concept of the shared electron pair bond as developed by G.N. Lewis, to be subsequen...