Time-Dependent Density Functional Theory Investigation of Electronic Excited States of Tetraoxaporphyrin Dication and Porphycene

The Journal of Physical Chemistry A ◽

10.1021/jp047219a ◽

2004 ◽

Vol 108 (43) ◽

pp. 9453-9460 ◽

Author(s):

Jian Wan ◽

Yanliang Ren ◽

Jianming Wu ◽

Xin Xu

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Electronic Excited States ◽

Dependent Density

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Electronic excited states of mixed sandwich complexes, (η7-C7H7)(η5-C5H5)M (M = V, Cr): Investigation with time-dependent density functional theory

Inorganica Chimica Acta ◽

10.1016/j.ica.2018.12.015 ◽

2019 ◽

Vol 487 ◽

pp. 281-286 ◽

Author(s):

Sergey Ketkov ◽

Elena Rychagova

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Density Functional ◽

Time Dependent ◽

Sandwich Complexes ◽

Functional Theory ◽

Electronic Excited States ◽

Dependent Density

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Time-Dependent Density Functional Theory Study of Fe2(CO)9Low-Lying Electronic Excited States

The Journal of Physical Chemistry A ◽

10.1021/jp0646022 ◽

2006 ◽

Vol 110 (47) ◽

pp. 12900-12907 ◽

Author(s):

Luca Bertini ◽

Claudio Greco ◽

Luca De Gioia ◽

Piercarlo Fantucci

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronic Excited States ◽

Dependent Density

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Time-dependent density functional theory study on electronic excited states of the hydrogen-bonded solute–solvent phenol–(H2O)n (n=3–5) clusters

Journal of Luminescence ◽

10.1016/j.jlumin.2011.06.006 ◽

2011 ◽

Vol 131 (11) ◽

pp. 2279-2285 ◽

Author(s):

Se Wang ◽

Ce Hao ◽

Zhanxian Gao ◽

Jingwen Chen ◽

Jieshan Qiu

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronic Excited States ◽

Dependent Density ◽

Hydrogen Bonded

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Time-dependent density functional theory study on the coexistent intermolecular hydrogen-bonding and dihydrogen-bonding of the phenol-H2O-diethylmethylsilane complex in electronic excited states

Physical Chemistry Chemical Physics ◽

10.1039/b927049c ◽

2010 ◽

Vol 12 (32) ◽

pp. 9445 ◽

Author(s):

Ning-Ning Wei ◽

Ce Hao ◽

Zhilong Xiu ◽

Jieshan Qiu

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Density Functional ◽

Time Dependent ◽

Intermolecular Hydrogen Bonding ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronic Excited States ◽

Dihydrogen Bonding ◽

Dependent Density

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Analytical Hessian of electronic excited states in time-dependent density functional theory with Tamm-Dancoff approximation

The Journal of Chemical Physics ◽

10.1063/1.3605504 ◽

2011 ◽

Vol 135 (1) ◽

pp. 014113 ◽

Author(s):

Jie Liu ◽

WanZhen Liang

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Electronic Excited States ◽

Dependent Density

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Time-dependent density functional theory study on the hydrogen bonding in electronic excited states of 6-amino-3-((thiophen-2-yl) methylene)-phthalide in methanol solution

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2011.06.013 ◽

2011 ◽

Vol 972 (1-3) ◽

pp. 57-62 ◽

Author(s):

Hong Dong ◽

Ce Hao ◽

Jingwen Chen ◽

Jieshan Qiu

Keyword(s):

Density Functional Theory ◽

Hydrogen Bonding ◽

Excited States ◽

Density Functional ◽

Methanol Solution ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronic Excited States ◽

Dependent Density

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Configuration interaction singles, time-dependent Hartree–Fock, and time-dependent density functional theory for the electronic excited states of extended systems

The Journal of Chemical Physics ◽

10.1063/1.480443 ◽

1999 ◽

Vol 111 (24) ◽

pp. 10774-10786 ◽

Author(s):

So Hirata ◽

Martin Head-Gordon ◽

Rodney J. Bartlett

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Configuration Interaction ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Electronic Excited States ◽

Hartree Fock ◽

Extended Systems ◽

Dependent Density

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Anharmonic vibrational state calculations in the electronic excited states studied by time-dependent density functional theory

Chemical Physics Letters ◽

10.1016/j.cplett.2007.01.019 ◽

2007 ◽

Vol 436 (1-3) ◽

pp. 30-35 ◽

Author(s):

Seiken Tokura ◽

Kiyoshi Yagi ◽

Takao Tsuneda ◽

Kimihiko Hirao

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Density Functional ◽

Vibrational State ◽

Time Dependent ◽

Functional Theory ◽

Electronic Excited States ◽

Dependent Density

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Global double hybrids do not work for charge transfer: A comment on “Double hybrids and time‐dependent density functional theory: An implementation and benchmark on charge transfer excited states”

Journal of Computational Chemistry ◽

10.1002/jcc.26478 ◽

2021 ◽

Vol 42 (8) ◽

pp. 528-533

Author(s):

Marcos Casanova‐Páez ◽

Lars Goerigk

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Excited States ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Dependent Density

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Ground- and excited-state characteristics in photovoltaic polymer N2200

RSC Advances ◽

10.1039/d1ra01474a ◽

2021 ◽

Author(s):

Guanzhao Wen ◽

Xianshao Zou ◽

Rong Hu ◽

Jun Peng ◽

Zhifeng Chen ◽

...

Keyword(s):

Density Functional Theory ◽

Excited State ◽

Steady State ◽

Excited States ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Time Dependent ◽

Functional Theory ◽

Time Resolved ◽

Dependent Density

Ground- and excited-states properties of N2200 have been studied by steady-state and time-resolved spectroscopies as well as time-dependent density functional theory calculations.

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