Aboveboard
发表于 2025-3-28 18:38:36
Christian Artigues,Oumar Koné,Pierre Lopez,Marcel Mongeauion paths and project on-the-fly trajectories into the same reaction space. In this chapter, ReSPer is extended to analyze the photochemical reaction processes of .-stilbene. In order to discuss comprehensive nonradiative dynamics, the concept of a “., incorporating the ground- and excited-state rea
palliate
发表于 2025-3-28 21:20:18
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Cholecystokinin
发表于 2025-3-29 00:47:34
Anurag Agarwal,Selcuk Colak,Selcuk Erenguc The author presents (1) a unified theoretical description of the phase diagram and (2) a nonempirical calculation of .T.c.. For these purposes, the author employs an extension of the DFT+DMFT (density-functional theory + dynamical mean-field theory). He constructs a realistic electron–phonon-couple
Bravura
发表于 2025-3-29 04:04:56
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游行
发表于 2025-3-29 08:01:06
Lucio Bianco,Massimiliano Caramian embedded equilibrium geometry for a stable triatomic molecule necessarily leads to differing rovibrational Hamiltonians for bent and linear nuclear configurations (as derived by Watson). That is, for a bent triatomic molecule with 3N-6 degrees of freedom, singularities in the mass-dependen
Eulogy
发表于 2025-3-29 14:00:39
Amedeo Cesta,Angelo Oddi,Nicola Policella,Stephen F. Smithrsurface surface at small displacements from the equilibrium geometry. To this end it is more convenient to refer the electric dipole moment to the rotating axis system. That is, .where the subscript S refers to the laboratory-fixed X,Y, Z components and the subscript α labels the molecular x, y, z
arterioles
发表于 2025-3-29 15:44:46
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Alienated
发表于 2025-3-29 20:40:27
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爱花花儿愤怒
发表于 2025-3-30 01:45:21
Sönke Hartmanntructure and to check the fundamental quantities obtained. The flow of the calculation is a series of “preparing basic input files”, “self-consistent calculation”, and “calculation of electronic structure”. To understand the structure of the sequence first, we try running a simulation program of the
灯丝
发表于 2025-3-30 05:56:16
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