Titlebook: Density Functional Methods in Chemistry; Jan K. Labanowski,Jan W. Andzelm Book 1991 Springer-Verlag New York, Inc. 1991 adsorption.algorit

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書目名稱Density Functional Methods in Chemistry影響因子(影響力)




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書目名稱Density Functional Methods in Chemistry網(wǎng)絡(luò)公開度




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書目名稱Density Functional Methods in Chemistry被引頻次




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書目名稱Density Functional Methods in Chemistry讀者反饋




書目名稱Density Functional Methods in Chemistry讀者反饋學(xué)科排名

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,DGauss: Density Functional — Gaussian Approach. Implementation and Applications,onds are involved. The Becke-Perdew (BP) and Becke-Stoll (BSPP) DF-gradient Hamiltonians are examined in this paper for hydrogenation reactions, reactions involving single and double bonds and zinc-water complexes. The recently developed analytical energy gradient technique was used to optimize the

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Local Density Functional Calculations on Metathesis Reaction Precursors,tive correlations (QSAR) between structure and catalytic activity. The results for the THF complex and the metallacyclobutane prototype suggest that increased catalytic activity may be associated with lowered bond orders at the active metal site. It was found that the orbital populations were 80–90%

炸壞

Book 1991 typical of ab initio correlated methods. The next level of theory, the nonlocal spin density method, predicts the energies of molecular processes within a few kcallmol or less. Like the Hartree-Fock (HF) and configuration interaction (CI) methods, the DF method is based only on fundamental physical

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SEEK

Dr. Gablers Wirtschafts-Lexikoneing tested and applied over a wide range of systems and interaction types (organic and inorganic molecules, transition-metal complexes, clusters, and surface models, van der Waals interactions, hydrogen bonds).

mutineer

https://doi.org/10.1007/978-981-10-5762-5d, 1987ab) and polysilane systems (Mintmire, 1989ab), using methods developed for polymer chains with translational symmetry, as well as the calculation of electronic properties on molecular species (Kutzler, et al., 1986; White, et al., 1986; Mintmire, et al., 1987). The techniques for polymers are

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https://doi.org/10.1007/978-3-658-22650-3onds are involved. The Becke-Perdew (BP) and Becke-Stoll (BSPP) DF-gradient Hamiltonians are examined in this paper for hydrogenation reactions, reactions involving single and double bonds and zinc-water complexes. The recently developed analytical energy gradient technique was used to optimize the