ALOOF 发表于 2025-3-21 17:43:26
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0340-1022 Overview: 978-3-662-14841-9978-3-540-49951-0Series ISSN 0340-1022 Series E-ISSN 1436-5049CUR 发表于 2025-3-22 11:58:08
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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 发表于 2025-3-22 20:20:26
978-3-662-14841-9Springer-Verlag Berlin Heidelberg 1996occult 发表于 2025-3-22 23:28:16
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 reacExhilarate 发表于 2025-3-23 03:37:34
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全神贯注于 发表于 2025-3-23 08:03:19
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