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P. C. W. Beatty,B. Kay,T. E. J. Healyinstance the structure of atomic clusters and the marriage of density functional theory with molecular dynamics and simulated annealing, have provided additiona978-1-4757-9977-4978-1-4757-9975-0Series ISSN 0258-1221
侵略者
发表于 2025-3-23 20:25:58
instance the structure of atomic clusters and the marriage of density functional theory with molecular dynamics and simulated annealing, have provided additiona978-1-4757-9977-4978-1-4757-9975-0Series ISSN 0258-1221
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hair-bulb
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R. Drohtive correlations (QSAR) between structure and catalytic activity. The results for the THF complex and the metallacyclobutane prototype suggest that increased catalytic activity may be associated with lowered bond orders at the active metal site. It was found that the orbital populations were 80–90%
adhesive
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Distribution
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N. S. Faithfull,S. M. Cainthe number of applications in the traditional fields has steadily increased, in particular in chemistry. Applications in new fields, as for instance the structure of atomic clusters and the marriage of density functional theory with molecular dynamics and simulated annealing, have provided additiona
DUCE
发表于 2025-3-24 20:10:53
W. L. Den Dunnen,T. Mostertthe number of applications in the traditional fields has steadily increased, in particular in chemistry. Applications in new fields, as for instance the structure of atomic clusters and the marriage of density functional theory with molecular dynamics and simulated annealing, have provided additiona
沙漠
发表于 2025-3-25 01:47:01
or functionals.The structure and content of this book allow a tutorial and modular self-study approach: the reader will find that all concepts of many-body theory which are indispensable for the discussion of DFT - such as the single-particle Green‘s function or response functions - are introduced s