Glitch
发表于 2025-3-21 20:00:11
书目名称Density Functional Methods in Chemistry影响因子(影响力)<br> http://figure.impactfactor.cn/if/?ISSN=BK0265622<br><br> <br><br>书目名称Density Functional Methods in Chemistry影响因子(影响力)学科排名<br> http://figure.impactfactor.cn/ifr/?ISSN=BK0265622<br><br> <br><br>书目名称Density Functional Methods in Chemistry网络公开度<br> http://figure.impactfactor.cn/at/?ISSN=BK0265622<br><br> <br><br>书目名称Density Functional Methods in Chemistry网络公开度学科排名<br> http://figure.impactfactor.cn/atr/?ISSN=BK0265622<br><br> <br><br>书目名称Density Functional Methods in Chemistry被引频次<br> http://figure.impactfactor.cn/tc/?ISSN=BK0265622<br><br> <br><br>书目名称Density Functional Methods in Chemistry被引频次学科排名<br> http://figure.impactfactor.cn/tcr/?ISSN=BK0265622<br><br> <br><br>书目名称Density Functional Methods in Chemistry年度引用<br> http://figure.impactfactor.cn/ii/?ISSN=BK0265622<br><br> <br><br>书目名称Density Functional Methods in Chemistry年度引用学科排名<br> http://figure.impactfactor.cn/iir/?ISSN=BK0265622<br><br> <br><br>书目名称Density Functional Methods in Chemistry读者反馈<br> http://figure.impactfactor.cn/5y/?ISSN=BK0265622<br><br> <br><br>书目名称Density Functional Methods in Chemistry读者反馈学科排名<br> http://figure.impactfactor.cn/5yr/?ISSN=BK0265622<br><br> <br><br>
高尔夫
发表于 2025-3-21 21:52:54
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连接
发表于 2025-3-22 00:29:35
,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
Acupressure
发表于 2025-3-22 06:07:07
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MORT
发表于 2025-3-22 09:29:23
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%
炸坏
发表于 2025-3-22 16:42:07
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
炸坏
发表于 2025-3-22 19:11:20
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SEEK
发表于 2025-3-22 23:37:57
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
发表于 2025-3-23 04:54:07
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
最初
发表于 2025-3-23 07:50:48
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