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JCC
2006
13 years 6 months ago
2006
: The major bottleneck of today's atomistic molecular dynamics (MD) simulations is that because of the enormous computational effort involved, only processes at nanoseconds to...
JCC
2006
13 years 6 months ago
2006
: Electronic mechanism of the reversible O2 binding by heme was studied by using Density Functional Theory calculations. The ground state of oxyheme was calculated to be open singl...
JCC
2007
13 years 6 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
13 years 6 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...
JCC
2007
13 years 6 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, ...