Excitation Energies for Transition Metal Compounds from Time-Dependent Density Functional Theory: Applications to MnO_4~-, Ni(CO)_4, and Mn_2(CO)_(10)

Antonin Vlcek Jr.

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Excitation Energies for Transition Metal Compounds from Time-Dependent Density Functional Theory: Applications to MnO_4~-, Ni(CO)_4, and Mn_2(CO)_(10)

机译：基于时变密度泛函理论的过渡金属化合物的激发能：在MnO_4〜-，Ni（CO）_4和Mn_2（CO）_（10）中的应用

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《Chemtracts》 |2000年第5期|共7页
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Antonin Vlcek Jr.;
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正文语种 eng
中图分类化学;
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1. Excitation Energies for Transition Metal Compounds from Time-Dependent Density Functional Theory: Applications to MnO_4~-, Ni(CO)_4, and Mn_2(CO)_(10) [J] . Antonin Vlcek Jr. Chemtracts . 2000,第5期

机译：基于时变密度泛函理论的过渡金属化合物的激发能：在MnO_4〜-，Ni（CO）_4和Mn_2（CO）_（10）中的应用
2. Time-dependent density-matrix functional theory for trion excitations: Application to monolayer MoS_2 and other transition-metal dichalcogenides [J] . Alfredo Ramirez-Torres, Volodymyr Turkowski, Talat S. Rahman Physical review . 2014,第8期

机译：三重激发的时变密度矩阵泛函理论：在单层MoS_2和其他过渡金属二卤化物中的应用
3. Valence excitation energies of alkenes, carbonyl compounds, and azabenzenes by time-dependent density functional theory: Linear response of the ground state compared to collinear and noncollinear spin-flip TDDFT with the Tamm-Dancoff approximation [J] . Isegawa M., Truhlar D.G. The Journal of Chemical Physics . 2013,第13期

机译：时变密度泛函理论的烯烃，羰基化合物和氮杂苯的价激发能：通过Tamm-Dancoff近似，与共线性和非共线性自旋翻转TDDFT相比，基态的线性响应
4. Energy adsorption of carbon-based material doping boron with Ti and Ni metal ion decoration for hydrogen storage application using density functional theory [C] . V V R Repi, S R Wicaksono, F Hidayanti Materials Research Society Indonesia Conference and Congress . 2019

机译：利用密度函数理论，用Ti和Ni金属离子装饰对碳基材料掺杂硼的能量吸附
5. Circular dichroism of transition metal complexes within time-dependent density functional theory. [D] . Fan, Jing. 2010

机译：时变密度泛函理论内过渡金属配合物的圆二色性。
6. A Density Functional Theory-Based Scheme to Compute the Redox Potential of a Transition Metal Complex: Applications to Heme Compound [O] . Toru Matsui, Jong-Won Song 2019

机译：基于密度泛函理论的过渡金属配合物氧化还原电位计算方案：对血红素化合物的应用
7. Excitation Energies for Transition Metal Compounds from Time-Dependent Density Functional Theory. Applications to MnO4-, Ni(CO)4, and Mn2(CO)10 [O] . 2014

机译：过渡金属化合物的激发能量来自时间密度泛函理论。应用于mnO4-，Ni（CO）4和mn2（CO）10

Excitation Energies for Transition Metal Compounds from Time-Dependent Density Functional Theory: Applications to MnO_4~-, Ni(CO)_4, and Mn_2(CO)_(10)

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