GRIEF
发表于 2025-3-28 17:03:33
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PIZZA
发表于 2025-3-28 21:50:48
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POWER
发表于 2025-3-29 02:52:28
Density Functional Theory for Solids, Surfaces, and Molecules: From Energy Bands to Molecular Bondsoal was to make energy band structure calculations practical for crystalline solids such as bulk Cu. The exchange term of the Hartree-Fock equations needed to be approximated while the kinetic energy and the Coulomb repulsion terms of the Fock operator could be treated rather well within a periodic
归功于
发表于 2025-3-29 05:10:02
Benchmark and Testing of the Local Density Functional Method for Molecular Systems, (Dixon, 1987; Dixon et al., 1988a; 1988b). Although molecular modeling groups were already popular in the 1970’s with the promise of solving the rational drug design problem in a quantitative way, the available computational resources and software were not adequate for the task. With the more ready
任意
发表于 2025-3-29 10:02:08
Local Density DMOL Studies of Noble and Alkali Metal Adsorption on the Silicon Surface, DMOL method and clusters which range up to 98 atoms. Results are reported for (i) Cu and Ag on the Si(111) surface; (ii) alkali metal adsorption on the (2 × 1) Si(100) reconstructed surface and (iii) co-adsorption of oxygen and potassium on the (2×1) Si(100) surface.
江湖郎中
发表于 2025-3-29 14:35:41
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FEIGN
发表于 2025-3-29 19:32:16
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URN
发表于 2025-3-29 22:51:55
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Abominate
发表于 2025-3-30 02:35:01
Local-Density Functional Electronic Structure of Helical Chain Polymers,ocalization of electron states analogous to that in crystals, but the finiteness in other dimensions requires the use of localized wavefunctions as in molecular approaches. Although . methods have been used to calculate both total energies and electronic structures of chain polymers for several deca
逃避现实
发表于 2025-3-30 06:24:19
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