On the performance of DFT/MRCI Hamiltonians for electronic excitations in transition metal complexes: The role of the damping function (vol 149, 164106, 2018)

Heil Adrian; Kleinschmidt Martin; Marian Christel M.

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On the performance of DFT/MRCI Hamiltonians for electronic excitations in transition metal complexes: The role of the damping function (vol 149, 164106, 2018)

机译：关于DFT / MRCI HAMILTONIAS在过渡金属复合物中电子激发的表现：阻尼功能的作用（VOL 149,164106，2018）

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来源
《The Journal of Chemical Physics》 |2019年第21期|共1页
作者
Heil Adrian; Kleinschmidt Martin; Marian Christel M.;
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作者单位

Heinrich Heine Univ Dusseldorf Inst Theoret &

Computat Chem Dusseldorf Germany;

Heinrich Heine Univ Dusseldorf Inst Theoret &

Computat Chem Dusseldorf Germany;

Heinrich Heine Univ Dusseldorf Inst Theoret &

Computat Chem Dusseldorf Germany;

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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
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1. On the performance of DFT/MRCI Hamiltonians for electronic excitations in transition metal complexes: The role of the damping function (vol 149, 164106, 2018) [J] . Heil Adrian, Kleinschmidt Martin, Marian Christel M. The Journal of Chemical Physics . 2019,第21期

机译：关于DFT / MRCI HAMILTONIAS在过渡金属复合物中电子激发的表现：阻尼功能的作用（VOL 149,164106，2018）
2. Assessing the density functional theory-based multireference configuration interaction (DFT/MRCI) method for transition metal complexes [J] . Daniel Escudero, Walter Thiel The Journal of Chemical Physics . 2014,第19期

机译：评估基于密度泛函理论的过渡金属配合物多参考构型相互作用（DFT / MRCI）方法
3. A New Hybrid DFT Approach to Electronic Excitation and First Hyperpolarizabilities of Transition Metal Complexes [J] . Lin J, Wu KC, Zhang MX Journal of Computational Chemistry: Organic, Inorganic, Physical, Biological . 2009,第13期

机译：过渡金属配合物的电子激发和超极化率的新型混合DFT方法
4. DFT modeling of Spectral and Redox Properties of Di- and Tetranuclear Ruthenium Transition Metal Complexes with Bridging Ligands [C] . S. Zalis, R. S. Winte, M. Linseis, Computational methods in science and engineering: advances in computational science . 2008

机译：用桥联配体的双和四核钌过渡金属配合物的光谱和氧化还原特性的DFT建模
5. Structural features of transition metal complexes having ligands with different electronic properties and mechanistic aspect of carbon-hydrogen bond activation and functionalization by transition metal complexes. [D] . Lam, Wai Han. 2003

机译：具有不同电子性质的配体的过渡金属配合物的结构特征以及通过过渡金属配合物活化和官能化碳-氢键的机理。
6. A DFT Study of Structural and Bonding Properties of Complexes Obtained from First-Row Transition Metal Chelation by 3-Alkyl-4-phenylacetylamino-45-dihydro-1H-124-triazol-5-one and Its Derivatives [O] . Hubert Jean Nono, Désiré Bikélé Mama, Julius Numbonui Ghogomu, 2017

机译：DFT研究3-烷基-4-苯基乙酰氨基-45-二氢-1H-124-三唑-5酮及其衍生物从第一行过渡金属螯合获得的配合物的结构和键合性质
7. Interest in new heterodinuclear transition-metal/main-group-metal complexes: DFT study of electronic structure and mechanism of fluoride sensing function. [O] . Guan Wei, Yamabe Shinichi, Sakaki Shigeyoshi 2013

机译：对新型异双核过渡金属/主族金属配合物的兴趣：DFT研究电子结构和氟化物传感功能的机理。

On the performance of DFT/MRCI Hamiltonians for electronic excitations in transition metal complexes: The role of the damping function (vol 149, 164106, 2018)

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