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JCC
2007
115views more  JCC 2007»
15 years 7 months ago
The role of radial nodes of atomic orbitals for chemical bonding and the periodic table
: 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...
Martin Kaupp
JCC
2007
80views more  JCC 2007»
15 years 7 months ago
In between worlds: G.N. Lewis, the shared pair bond and its multifarious contexts
: 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...
Ana Simões
JCC
2007
151views more  JCC 2007»
15 years 7 months ago
New parallel algorithm for MP2 energy gradient calculations
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...
Kazuya Ishimura, Peter Pulay, Shigeru Nagase
JCC
2007
110views more  JCC 2007»
15 years 7 months ago
Electron correlation: The many-body problem at the heart of chemistry
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...
David P. Tew, Wim Klopper, Trygve Helgaker
COGSR
2010
74views more  COGSR 2010»
15 years 2 months ago
Two qubits for C.G. Jung's theory of personality
We propose a formalization of C.G. Jung's theory of personality using a four-dimensional Hilbert-space for the representation of two qubits. The first qubit relates to Jung&#...
Reinhard Blutner, Elena Hochnadel