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 ◽

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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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 ◽

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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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 ◽

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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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 ◽

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 ◽

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 ◽

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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The cavity electromagnetic field within the polarizable continuum model of solvation: An application to the real-time time dependent density functional theory

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2014.02.035 ◽

2014 ◽

Vol 1040-1041 ◽

pp. 112-119 ◽

Author(s):

Silvio Pipolo ◽

Stefano Corni ◽

Roberto Cammi

Keyword(s):

Density Functional Theory ◽

Electromagnetic Field ◽

Real Time ◽

Continuum Model ◽

Density Functional ◽

Polarizable Continuum Model ◽

Time Dependent ◽

Functional Theory ◽

Polarizable Continuum ◽

Dependent Density

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Structures and Properties of Electronically Excited Chromophores in Solution from the Polarizable Continuum Model Coupled to the Time-Dependent Density Functional Theory

The Journal of Physical Chemistry A ◽

10.1021/jp8094853 ◽

2009 ◽

Vol 113 (13) ◽

pp. 3009-3020 ◽

Author(s):

Benedetta Mennucci ◽

Chiara Cappelli ◽

Ciro Achille Guido ◽

Roberto Cammi ◽

Jacopo Tomasi

Keyword(s):

Density Functional Theory ◽

Continuum Model ◽

Density Functional ◽

Polarizable Continuum Model ◽

Time Dependent ◽

Functional Theory ◽

Structures And Properties ◽

Electronically Excited ◽

Polarizable Continuum ◽

Dependent Density

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Structure and Properties of Molecular Solutes in Electronic Excited States: a Polarizable Continuum Model approach based on the Time-Dependent Density Functional Theory

Challenges and Advances In Computational Chemistry and Physics - Radiation Induced Molecular Phenomena in Nucleic Acids ◽

10.1007/978-1-4020-8184-2_7 ◽

2008 ◽

pp. 179-208 ◽

Author(s):

Roberto Cammi ◽

Benedetta Mennucci

Keyword(s):

Density Functional Theory ◽

Continuum Model ◽

Density Functional ◽

Polarizable Continuum Model ◽

Time Dependent ◽

Structure And Properties ◽

Functional Theory ◽

Electronic Excited States ◽

Polarizable Continuum ◽

Dependent Density

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Spectroscopic Properties of [Pt2(μ-P2O5H2)4]:4-A Time-Dependent Density Functional Theory and Conductor-like Polarizable Continuum Model Investigation

The Journal of Physical Chemistry B ◽

10.1021/jp048360m ◽

2004 ◽

Vol 108 (32) ◽

pp. 12175-12180 ◽

Author(s):

Stanislav R. Stoyanov ◽

John M. Villegas ◽

D. Paul Rillema

Keyword(s):

Density Functional Theory ◽

Continuum Model ◽

Density Functional ◽

Spectroscopic Properties ◽

Polarizable Continuum Model ◽

Time Dependent ◽

Model Investigation ◽

Functional Theory ◽

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 ◽

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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