Titlebook: Density Functional Theory IV; Theory of Chemical R R. F. Nalewajski Book 1996 Springer-Verlag Berlin Heidelberg 1996 Computer Chemie.Dichte

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书目名称Density Functional Theory IV影响因子(影响力)




书目名称Density Functional Theory IV影响因子(影响力)学科排名




书目名称Density Functional Theory IV网络公开度




书目名称Density Functional Theory IV网络公开度学科排名




书目名称Density Functional Theory IV被引频次




书目名称Density Functional Theory IV被引频次学科排名




书目名称Density Functional Theory IV年度引用




书目名称Density Functional Theory IV年度引用学科排名




书目名称Density Functional Theory IV读者反馈




书目名称Density Functional Theory IV读者反馈学科排名

RAGE

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0340-1022 Overview: 978-3-662-14841-9978-3-540-49951-0Series ISSN 0340-1022 Series E-ISSN 1436-5049

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https://doi.org/10.1007/3-540-61131-2Computer Chemie; Dichtefunktional-Theorie; Pericyclic reaction; computational chemistry; density functio

并排上下

978-3-662-14841-9Springer-Verlag Berlin Heidelberg 1996

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Reactivity criteria in charge sensitivity analysis,lished within the density functional theory, is used as a diagnostic tool for probing trends in the chemical reactivity of large molecular systems. The new criteria are reviewed with special emphasis on two-reactant reactivity concepts, which explicitly take into account the interaction between reac

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Strengthening the foundations of chemical reactivity theory,n chemistry. In work of Parr and collaborators in the 1980s, the theory was grounded in a rigorous formulation of many-body theory and density functional theory, and its richness and promise were made manifest in contemporaneous work by Nalewajski and collaborators. Nevertheless, many fundamental is

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Die Gedächtnisse unterhalten sichd and inter-reactant-coupling modes. The charge-coupling information in the atoms-in-molecules resolution is modelled by the hardness matrix, which provides the canonical input data for determining a series of chemically interesting probes for diagnosing reactivity trends. A survey of these concepts