Density Functional Theory Based Configuration Interaction Calculations on the Electronic Spectra of Free-Base Porphyrin, Chlorin, Bacteriochlorin, andcis- andtrans-Isobacteriochlorin

Andreas B. J. Parusel; Abhik Ghosh

doi:10.1021/jp9921046

Density Functional Theory Based Configuration Interaction Calculations on the Electronic Spectra of Free-Base Porphyrin, Chlorin, Bacteriochlorin, andcis- andtrans-Isobacteriochlorin

The Journal of Physical Chemistry A ◽

10.1021/jp9921046 ◽

2000 ◽

Vol 104 (11) ◽

pp. 2504-2507 ◽

Cited By ~ 37

Author(s):

Andreas B. J. Parusel ◽

Abhik Ghosh

Keyword(s):

Density Functional Theory ◽

Configuration Interaction ◽

Electronic Spectra ◽

Density Functional ◽

Free Base ◽

Functional Theory ◽

Configuration Interaction Calculations

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High-eﬃciency parallelization of programs, implementing the Hartree-Fock method, the density functional theory, and the conﬁguration interaction method

Mathematical Modelling and Geometry ◽

10.26456/mmg/2016-423 ◽

2016 ◽

Vol 4 (2) ◽

Author(s):

A.V. Mitin

Keyword(s):

Density Functional Theory ◽

Configuration Interaction ◽

Density Functional ◽

High Efficiency ◽

Interaction Method ◽

Configuration Interaction Method ◽

Functional Theory ◽

Hartree Fock ◽

The Density Functional Theory

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Electronic Excitations in Pyrrole: A Test Case for Determination of Chromophores in the Chromogenic Effects of Neurotoxic Hydrocarbons by Time-Dependent Density Functional Theory and Single-Excitation Configuration Interaction Methods

Journal of Molecular Spectroscopy ◽

10.1006/jmsp.2002.8622 ◽

2002 ◽

Vol 216 (1) ◽

pp. 81-89 ◽

Cited By ~ 9

Author(s):

Chang-Guo Zhan ◽

David A. Dixon

Keyword(s):

Density Functional Theory ◽

Configuration Interaction ◽

Density Functional ◽

Time Dependent ◽

Test Case ◽

Electronic Excitations ◽

Functional Theory ◽

Dependent Density

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Structures and Electronic Spectra of CdSe−Cys Complexes: Density Functional Theory Study of a Simple Peptide-Coated Nanocluster

The Journal of Physical Chemistry B ◽

10.1021/jp8062299 ◽

2009 ◽

Vol 113 (1) ◽

pp. 292-301 ◽

Cited By ~ 34

Author(s):

Sang-Yoon Chung ◽

Sungyul Lee ◽

Christopher Liu ◽

Daniel Neuhauser

Keyword(s):

Density Functional Theory ◽

Electronic Spectra ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Vibrational Structure in the Electronic Spectra of C60 and Fullerene Derivatives as Studied by Time-Dependent Density Functional Theory

ECS Transactions ◽

10.1149/1.2408958 ◽

2019 ◽

Vol 2 (12) ◽

pp. 121-132

Author(s):

Alexey A. Popov ◽

Vitaly Korepanov ◽

Vladimir M. Senyavin ◽

Sergey Troyanov ◽

B. S. Razbirin ◽

...

Keyword(s):

Density Functional Theory ◽

Electronic Spectra ◽

Density Functional ◽

Vibrational Structure ◽

Time Dependent ◽

Functional Theory ◽

Fullerene Derivatives ◽

Dependent Density

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Effects of Bioconjugation on the Structures and Electronic Spectra of CdSe: Density Functional Theory Study of CdSe−Adenine Complexes

The Journal of Physical Chemistry B ◽

10.1021/jp907725f ◽

2010 ◽

Vol 114 (1) ◽

pp. 471-479 ◽

Cited By ~ 20

Author(s):

Ho-Sung Kim ◽

Sung-Woo Jang ◽

Sang-Yoon Chung ◽

Sungyul Lee ◽

Yonghoon Lee ◽

...

Keyword(s):

Density Functional Theory ◽

Electronic Spectra ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Electronically Excited States of Higher Acenes up to Nonacene: A Density Functional Theory/Multireference Configuration Interaction Study

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.5b00671 ◽

2015 ◽

Vol 12 (1) ◽

pp. 305-312 ◽

Cited By ~ 26

Author(s):

Holger F. Bettinger ◽

Christina Tönshoff ◽

Markus Doerr ◽

Elsa Sanchez-Garcia

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Configuration Interaction ◽

Density Functional ◽

Interaction Study ◽

Functional Theory ◽

Electronically Excited States ◽

Electronically Excited

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Charge-Transfer Excitations in Uranyl Tetrachloride ([UO2Cl4]2–): How Reliable are Electronic Spectra from Relativistic Time-Dependent Density Functional Theory?

The Journal of Physical Chemistry A ◽

10.1021/jp3011266 ◽

2012 ◽

Vol 116 (27) ◽

pp. 7397-7404 ◽

Cited By ~ 33

Author(s):

Paweł Tecmer ◽

Radovan Bast ◽

Kenneth Ruud ◽

Lucas Visscher

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Electronic Spectra ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Relativistic Time ◽

Dependent Density

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Energy Decomposition Analysis for Excimers Using Absolutely Localized Molecular Orbitals within Time-Dependent Density Functional Theory and Configuration Interaction with Single Excitations

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.8b00537 ◽

2018 ◽

Vol 14 (10) ◽

pp. 5156-5168 ◽

Cited By ~ 5

Author(s):

Qinghui Ge ◽

Martin Head-Gordon

Keyword(s):

Density Functional Theory ◽

Configuration Interaction ◽

Density Functional ◽

Decomposition Analysis ◽

Time Dependent ◽

Energy Decomposition Analysis ◽

Energy Decomposition ◽

Functional Theory ◽

Localized Molecular Orbitals ◽

Dependent Density

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Angular dependence of strong field ionization of N2 by time-dependent configuration interaction using density functional theory and the Tamm-Dancoff approximation

The Journal of Chemical Physics ◽

10.1063/1.5108846 ◽

2019 ◽

Vol 151 (5) ◽

pp. 054102 ◽

Cited By ~ 5

Author(s):

Paul Hoerner ◽

Mi Kyung Lee ◽

H. Bernhard Schlegel

Keyword(s):

Density Functional Theory ◽

Angular Dependence ◽

Configuration Interaction ◽

Density Functional ◽

Strong Field ◽

Time Dependent ◽

Field Ionization ◽

Functional Theory ◽

Strong Field Ionization

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Relativistic Density Functional Theory Study on the 139La Chemical Shifts and Electronic Spectra of La2 @ C72

Journal of Computational and Theoretical Nanoscience ◽

10.1166/jctn.2009.1053 ◽

2009 ◽

Vol 6 (2) ◽

pp. 434-438 ◽

Cited By ~ 5

Author(s):

Peng Jin ◽

Weihong Mi ◽

Ce Hao ◽

Shenmin Li ◽

Zhanxian Gao

Keyword(s):

Density Functional Theory ◽

Electronic Spectra ◽

Density Functional ◽

Chemical Shifts ◽

Density Functional Theory Study ◽

Functional Theory

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