Analytical second derivatives of excited-state energy within the time-dependent density functional theory coupled with a conductor-like polarizable continuum model

Jie Liu; WanZhen Liang

doi:10.1063/1.4773397

Analytical second derivatives of excited-state energy within the time-dependent density functional theory coupled with a conductor-like polarizable continuum model

The Journal of Chemical Physics ◽

10.1063/1.4773397 ◽

2013 ◽

Vol 138 (2) ◽

pp. 024101 ◽

Cited By ~ 36

Author(s):

Jie Liu ◽

WanZhen Liang

Keyword(s):

Continuum Model ◽

Density Functional ◽

State Energy ◽

Polarizable Continuum Model ◽

Time Dependent ◽

Functional Theory ◽

Excited State Energy ◽

Second Derivatives ◽

Polarizable Continuum ◽

Derivatives Of

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Polarizable continuum model with the fragment molecular orbital-based time-dependent density functional theory

Journal of Computational Chemistry ◽

10.1002/jcc.21000 ◽

2008 ◽

Vol 29 (16) ◽

pp. 2667-2676 ◽

Cited By ~ 42

Author(s):

Mahito Chiba ◽

Dmitri G. Fedorov ◽

Kazuo Kitaura

Keyword(s):

Density Functional Theory ◽

Molecular Orbital ◽

Continuum Model ◽

Density Functional ◽

Polarizable Continuum Model ◽

Time Dependent ◽

Functional Theory ◽

Fragment Molecular Orbital ◽

Polarizable Continuum ◽

Dependent Density

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The charge transfer band solvent-dependence of [Ru(bpy) 2 (CN x )Cl] + , CN x =2,6-dimethylphenylisocyanide: a polarizable continuum model/time-dependent density functional theory study

Inorganic Chemistry Communications ◽

10.1016/j.inoche.2004.05.003 ◽

2004 ◽

Vol 7 (7) ◽

pp. 838-841 ◽

Cited By ~ 24

Author(s):

Stanislav R. Stoyanov ◽

John M. Villegas ◽

D. Paul Rillema

Keyword(s):

Continuum Model ◽

Density Functional ◽

Charge Transfer Band ◽

Polarizable Continuum Model ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Solvent Dependence ◽

Polarizable Continuum ◽

Dependent Density

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Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach

The Journal of Chemical Physics ◽

10.1063/1.2757168 ◽

2007 ◽

Vol 127 (7) ◽

pp. 074504 ◽

Cited By ~ 339

Author(s):

Roberto Improta ◽

Giovanni Scalmani ◽

Michael J. Frisch ◽

Vincenzo Barone

Keyword(s):

Density Functional Theory ◽

Continuum Model ◽

Density Functional ◽

Polarizable Continuum Model ◽

Time Dependent ◽

Theory Approach ◽

Functional Theory ◽

Polarizable Continuum ◽

Dependent Density

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Two-photon absorption in solution by means of time-dependent density-functional theory and the polarizable continuum model

The Journal of Chemical Physics ◽

10.1063/1.1944727 ◽

2005 ◽

Vol 122 (24) ◽

pp. 244104 ◽

Cited By ~ 80

Author(s):

Luca Frediani ◽

Zilvinas Rinkevicius ◽

Hans Ågren

Keyword(s):

Continuum Model ◽

Density Functional ◽

Polarizable Continuum Model ◽

Time Dependent ◽

Photon Absorption ◽

Functional Theory ◽

Two Photon Absorption ◽

Two Photon ◽

Polarizable Continuum ◽

Dependent Density

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Modeling Ultrafast Solvated Electronic Dynamics Using Time-Dependent Density Functional Theory and Polarizable Continuum Model

The Journal of Physical Chemistry A ◽

10.1021/jp2123899 ◽

2012 ◽

Vol 116 (8) ◽

pp. 1884-1890 ◽

Cited By ~ 22

Author(s):

Wenkel Liang ◽

Craig T. Chapman ◽

Feizhi Ding ◽

Xiaosong Li

Keyword(s):

Density Functional Theory ◽

Continuum Model ◽

Density Functional ◽

Polarizable Continuum Model ◽

Time Dependent ◽

Functional Theory ◽

Electronic Dynamics ◽

Polarizable Continuum ◽

Dependent Density

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The charge transfer band solvent-dependence of 6Ru(bpy)2(CNx)Cl9+, CNx=2,6-dimethylphenylisocyanide: a polarizable continuum model/time-dependent density functional theory study*1

Inorganic Chemistry Communications ◽

10.1016/s1387-7003(04)00147-9 ◽

2004 ◽

Author(s):

S STOYANOV

Keyword(s):

Continuum Model ◽

Density Functional ◽

Charge Transfer Band ◽

Polarizable Continuum Model ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Solvent Dependence ◽

Polarizable Continuum ◽

Dependent Density

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On the performance of time-dependent density functional theory and polarizable continuum model in the study of aqueous formaldehyde

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2004.05.006 ◽

2004 ◽

Vol 680 (1-3) ◽

pp. 117-120 ◽

Cited By ~ 6

Author(s):

Costantino Zazza ◽

Luigi Bencivenni ◽

Andrea Grandi ◽

Massimiliano Aschi

Keyword(s):

Density Functional Theory ◽

Continuum Model ◽

Density Functional ◽

Polarizable Continuum Model ◽

Time Dependent ◽

Functional Theory ◽

Polarizable Continuum ◽

Dependent Density ◽

Aqueous Formaldehyde

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Formation and relaxation of excited states in solution: A new time dependent polarizable continuum model based on time dependent density functional theory

The Journal of Chemical Physics ◽

10.1063/1.2183309 ◽

2006 ◽

Vol 124 (12) ◽

pp. 124520 ◽

Cited By ~ 351

Author(s):

Marco Caricato ◽

Benedetta Mennucci ◽

Jacopo Tomasi ◽

Francesca Ingrosso ◽

Roberto Cammi ◽

...

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Continuum Model ◽

Density Functional ◽

Polarizable Continuum Model ◽

Time Dependent ◽

Functional Theory ◽

Model Based ◽

Polarizable Continuum ◽

Dependent Density

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A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution

The Journal of Chemical Physics ◽

10.1063/1.2222364 ◽

2006 ◽

Vol 125 (5) ◽

pp. 054103 ◽

Cited By ~ 501

Author(s):

Roberto Improta ◽

Vincenzo Barone ◽

Giovanni Scalmani ◽

Michael J. Frisch

Keyword(s):

Density Functional Theory ◽

Continuum Model ◽

Density Functional ◽

Density Functional Theory Method ◽

Polarizable Continuum Model ◽

Time Dependent ◽

Theory Method ◽

Functional Theory ◽

Polarizable Continuum ◽

Dependent Density

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Geometries and properties of excited states in the gas phase and in solution: Theory and application of a time-dependent density functional theory polarizable continuum model

The Journal of Chemical Physics ◽

10.1063/1.2173258 ◽

2006 ◽

Vol 124 (9) ◽

pp. 094107 ◽

Cited By ~ 826

Author(s):

Giovanni Scalmani ◽

Michael J. Frisch ◽

Benedetta Mennucci ◽

Jacopo Tomasi ◽

Roberto Cammi ◽

...

Keyword(s):

Gas Phase ◽

Excited States ◽

Continuum Model ◽

Density Functional ◽

Polarizable Continuum Model ◽

Time Dependent ◽

Solution Theory ◽

Functional Theory ◽

Polarizable Continuum ◽

Dependent Density

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