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SIAMCO
2008
70views more  SIAMCO 2008»
15 years 5 months ago
Duality in Linear Programming Problems Related to Deterministic Long Run Average Problems of Optimal Control
It has been established recently that, under mild conditions, deterministic long run average problems of optimal control are "asymptotically equivalent" to infinite-dimen...
Luke Finlay, Vladimir Gaitsgory, Ivan Lebedev
JCC
2007
76views more  JCC 2007»
15 years 5 months ago
Valence bond theory for chemical dynamics
: This essay provides a perspective on several issues in valence bond theory: the physical significance of semilocal bonding orbitals, the capability of valence bond concepts to e...
Donald G. Truhlar
JCC
2007
70views more  JCC 2007»
15 years 5 months ago
Self-organizing superimposition algorithm for conformational sampling
Abstract: A novel self-organizing algorithm for conformational sampling is introduced, in which precomputed conformations of rigid fragments are used as templates to enforce the de...
Fangqiang Zhu, Dimitris K. Agrafiotis
JCC
2007
90views more  JCC 2007»
15 years 5 months ago
Aromaticity in linear polyacenes: Generalized population analysis and molecular quantum similarity approach
Abstract: The relative aromaticity of benzenoid rings in the linear polyacenes is investigated using two novel aromaticity approaches. According to the first, the aromaticity of i...
Patrick Bultinck, Robert Ponec, Ramon Carbó...
JCC
2007
63views more  JCC 2007»
15 years 5 months ago
Quantum correction to the pair distribution function
: We report a numerical technique that allows the quantum effects of zero-point motion to be incorporated into Pair Distribution Functions calculated classically for molecules usin...
V. A. Levashov, S. J. L. Billinge, M. F. Thorpe