臭名昭著
发表于 2025-3-28 18:01:21
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意外
发表于 2025-3-28 21:48:22
Lawrence D. Longo,Lawrence P. Reynoldsctions. For a problem such as a catalytic reaction on a metal surface the translational symmetry of the bare metal can be readily exploited. Several ‘proof of the method’ studies are discussed which demonstrate that accuracy improves monotonically as the size of the local region is increased and that the initial rate of convergence is rapid.
担心
发表于 2025-3-28 23:43:30
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JOT
发表于 2025-3-29 04:40:37
Susan D. Richardson,Cristina Postigolity of differences in the activity of functional groups of a given type located within different molecular environments. The special role of symmetry and symmetry deficiency are discussed, and the deviations from local symmetry, as a diagnostic tool for the assessment of the reactivity of functional groups are explored.
对待
发表于 2025-3-29 07:26:06
Local Electron Densities and Functional Groups in Quantum Chemistry,lity of differences in the activity of functional groups of a given type located within different molecular environments. The special role of symmetry and symmetry deficiency are discussed, and the deviations from local symmetry, as a diagnostic tool for the assessment of the reactivity of functional groups are explored.
SLING
发表于 2025-3-29 14:26:18
Ab Initio Modern Valence Bond Theory,ond representations of complete active space self-consistent field wavefunctions or, alternatively, to perform the fully-variational optimisation of quite general types of single- and multicon-figuration modern VB wavefunctions for ground and excited states.