首页> 外文OA文献 >Influence of Molecular Geometry, Exchange-Correlation Functional, and Solvent Effects in the Modeling of Vertical Excitation Energies in Phthalocyanines Using Time-Dependent Density Functional Theory (TDDFT) and Polarized Continuum Model TDDFT Methods: Can Modern Computational Chemistry Methods Explain Experimental Controversies?

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Influence of Molecular Geometry, Exchange-Correlation Functional, and Solvent Effects in the Modeling of Vertical Excitation Energies in Phthalocyanines Using Time-Dependent Density Functional Theory (TDDFT) and Polarized Continuum Model TDDFT Methods: Can Modern Computational Chemistry Methods Explain Experimental Controversies?

机译：使用时间依赖性密度泛函理论（TDDFT）和极化连续型模型TDDFT方法，分子几何形状，交换相关功能和溶剂效应在邻苯酞菁中的垂直励磁能量建模中的影响：现代计算化学方法可以解释实验争议吗？

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1. Influence of Molecular Geometry, Exchange-Correlation Functional, and Solvent Effects in the Modeling of Vertical Excitation Energies in Phthalocyanines Using Time-Dependent Density Functional Theory (TDDFT) and Polarized Continuum Model TDDFT Method [J] . Victor N. Nemykin, Ryan G. Hadt, Rodion V. Belosludov The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2007,第50期

机译：时空密度泛函理论（TDDFT）和极化连续谱模型TDDFT方法在酞菁垂直激发能量建模中的分子几何形状，交换相关功能和溶剂效应的影响
2. Influence of Exchange-Correlation Functional in the Calculations of Vertical Excitation Energies of Halogenated Copper Phthalocyanines using Time-Dependent Density Functional Theory (TD-DFT) [J] . Sang Uck Lee Bulletin of the Korean Chemical Society . 2013,第8期

机译：基于时变密度泛函理论（TD-DFT）的交换相关函数对卤代酞菁铜垂直激发能计算的影响
3. Influence of Exchange-Correlation Functional in the Calculations of Vertical Excitation Energies of Halogenated Copper Phthalocyanines using Time-Dependent Density Functional Theory (TD-DFT) [J] . Sang Uck Lee Bulletin of the Korean Chemical Society . 2013,第8期

机译：基于时变密度泛函理论（TD-DFT）的交换相关函数对卤代酞菁铜垂直激发能计算的影响
4. The INfluence of the Counter-ion MeB(C_6F_5)_3~- and solvent Effects on Ethylene Polymerization Catalyzed by (CpSiMe_2NR)TiMe~+: A Combined Density Functional Theory and Molecular Mechanism Study [C] . Zhitao Xu, Kumar Vanka, Tom Ziegler Polymer Reaction Engineering Conference . 2004

机译：反离子MEB（C_6F_5）_3〜 - 及溶剂对乙烯聚合的影响（CPSIME_2NR）时间催化〜+：综合函数理论与分子机制研究
5. Multi-layer methods for quantum chemistry in the condensed phase: Combining density functional theory, molecular mechanics, and continuum solvation models. [D] . Lange, Adrian William George. 2012

机译：凝聚态量子化学的多层方法：结合密度泛函理论，分子力学和连续介质溶剂化模型。
6. Quantum cluster size and solvent polarity effects on the geometries and Mössbauer properties of the active site model for ribonucleotide reductase intermediate X: a density functional theory study [O] . Wen-Ge Han, Louis Noodleman -1

机译：量子簇尺寸和溶剂极性对核糖核苷酸还原酶中间体X的活性位点模型的几何形状和Mössbauer性质X：密度泛函理论研究
7. Influence of Exchange-Correlation Functional in the Calculations of Vertical Excitation Energies of Halogenated Copper Phthalocyanines using Time-Dependent Density Functional Theory (TD-DFT) [O] . Sang Uck Lee 2013

机译：交换相关功能在使用时间依赖性密度函数理论（TD-DFT）的卤代铜酞菁垂直激发能量计算中的影响

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