Benchmarking study on time-dependent density functional theory calculations of electronic circular dichroism for gas-phase molecules

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2018.01.003 ◽

2018 ◽

Vol 1125 ◽

pp. 63-68 ◽

Author(s):

Heeseon Jang ◽

Nam Joon Kim ◽

Jiyoung Heo

Keyword(s):

Density Functional Theory ◽

Gas Phase ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Time Dependent ◽

Functional Theory ◽

Electronic Circular Dichroism ◽

Gas Phase Molecules ◽

Circular Dichroïsm ◽

Dependent Density

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A Magnetic and Electronic Circular Dichroism Study of Azurin, Plastocyanin, Cucumber Basic Protein, and Nitrite Reductase Based on Time-Dependent Density Functional Theory Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp101372s ◽

2010 ◽

Vol 114 (21) ◽

pp. 6308-6321 ◽

Author(s):

Hristina R. Zhekova ◽

Michael Seth ◽

Tom Ziegler

Keyword(s):

Density Functional Theory ◽

Nitrite Reductase ◽

Density Functional ◽

Basic Protein ◽

Density Functional Theory Calculations ◽

Time Dependent ◽

Functional Theory ◽

Electronic Circular Dichroism ◽

Circular Dichroïsm ◽

Dependent Density

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Time Dependent Density Functional Theory Calculations for Electronic Circular Dichroism Spectra and Optical Rotations of Conformationally Flexible Chiral Donor−Acceptor Dyad

The Journal of Organic Chemistry ◽

10.1021/jo061855i ◽

2006 ◽

Vol 71 (26) ◽

pp. 9797-9806 ◽

Author(s):

Tadashi Mori ◽

Yoshihisa Inoue ◽

Stefan Grimme

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Time Dependent ◽

Functional Theory ◽

Electronic Circular Dichroism ◽

Donor Acceptor ◽

Optical Rotations ◽

Circular Dichroïsm ◽

Dependent Density

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A test case for time-dependent density functional theory calculations of electronic circular dichroism: 2-chloro-4-methoxy-6- [(R)-1-phenylethylamino]-1,3,5- triazine

Theoretical Chemistry Accounts ◽

10.1007/s00214-006-0205-2 ◽

2007 ◽

Vol 117 (5-6) ◽

pp. 793-803 ◽

Author(s):

Giuliano Alagona ◽

Caterina Ghio ◽

Susanna Monti

Keyword(s):

Density Functional Theory ◽

Circular Dichroism ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Time Dependent ◽

Test Case ◽

Functional Theory ◽

Electronic Circular Dichroism ◽

Circular Dichroïsm ◽

Dependent Density

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Real-time time-dependent density functional theory implementation of electronic circular dichroism applied to nanoscale metal–organic clusters

The Journal of Chemical Physics ◽

10.1063/5.0038904 ◽

2021 ◽

Vol 154 (11) ◽

pp. 114102

Author(s):

Esko Makkonen ◽

Tuomas P. Rossi ◽

Ask Hjorth Larsen ◽

Olga Lopez-Acevedo ◽

Patrick Rinke ◽

...

Keyword(s):

Density Functional Theory ◽

Circular Dichroism ◽

Real Time ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Electronic Circular Dichroism ◽

Metal Organic ◽

Circular Dichroïsm ◽

Dependent Density

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Circular Dichroism of Chiral 1,8,15,22-Tetra(alkoxyl)phthalocyaninato Lead and Yttrium Complexes: Time-Dependent Density Functional Theory Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp903014s ◽

2009 ◽

Vol 113 (44) ◽

pp. 12179-12186 ◽

Author(s):

Yuexing Zhang ◽

Jianzhuang Jiang

Keyword(s):

Density Functional Theory ◽

Circular Dichroism ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Time Dependent ◽

Functional Theory ◽

Yttrium Complexes ◽

Circular Dichroïsm ◽

Dependent Density

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Determination of the Absolute Configuration of [32](1,4)Barrelenophanedicarbonitrile Using Concerted Time-Dependent Density Functional Theory Calculations of Optical Rotation and Electronic Circular Dichroism

Journal of the American Chemical Society ◽

10.1021/ja049185q ◽

2004 ◽

Vol 126 (24) ◽

pp. 7514-7521 ◽

Author(s):

P. J. Stephens ◽

D. M. McCann ◽

F. J. Devlin ◽

J. R. Cheeseman ◽

M. J. Frisch

Keyword(s):

Density Functional Theory ◽

Absolute Configuration ◽

Density Functional ◽

Optical Rotation ◽

Density Functional Theory Calculations ◽

Time Dependent ◽

Functional Theory ◽

Electronic Circular Dichroism ◽

Dependent Density

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An atomic orbital based real-time time-dependent density functional theory for computing electronic circular dichroism band spectra

The Journal of Chemical Physics ◽

10.1063/1.4953668 ◽

2016 ◽

Vol 144 (23) ◽

pp. 234102 ◽

Author(s):

Joshua J. Goings ◽

Xiaosong Li

Keyword(s):

Density Functional Theory ◽

Real Time ◽

Density Functional ◽

Atomic Orbital ◽

Time Dependent ◽

Functional Theory ◽

Electronic Circular Dichroism ◽

Band Spectra ◽

Circular Dichroïsm ◽

Dependent Density

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Vacuum-Ultraviolet Electronic Circular Dichroism Study of Methyl α-d-Glucopyranoside in Aqueous Solution by Time-Dependent Density Functional Theory

The Journal of Physical Chemistry A ◽

10.1021/jp306914s ◽

2012 ◽

Vol 116 (40) ◽

pp. 9996-10003 ◽

Author(s):

Koichi Matsuo ◽

Hirofumi Namatame ◽

Masaki Taniguchi ◽

Kunihiko Gekko

Keyword(s):

Aqueous Solution ◽

Density Functional Theory ◽

Circular Dichroism ◽

Density Functional ◽

Vacuum Ultraviolet ◽

Time Dependent ◽

Functional Theory ◽

Electronic Circular Dichroism ◽

Circular Dichroïsm ◽

Dependent Density

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Electronic circular dichroism with real time time dependent density functional theory: Propagator formalism and gauge dependence

Chemical Physics ◽

10.1016/j.chemphys.2019.110464 ◽

2019 ◽

Vol 527 ◽

pp. 110464 ◽

Author(s):

J. Mattiat ◽

S. Luber

Keyword(s):

Density Functional Theory ◽

Circular Dichroism ◽

Real Time ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Electronic Circular Dichroism ◽

Gauge Dependence ◽

Circular Dichroïsm ◽

Dependent Density

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Vacuum-Ultraviolet Electronic Circular Dichroism ofl-Alanine in Aqueous Solution Investigated by Time-Dependent Density Functional Theory

The Journal of Physical Chemistry A ◽

10.1021/jp051763h ◽

2005 ◽

Vol 109 (31) ◽

pp. 6928-6933 ◽

Author(s):

Takayuki Fukuyama ◽

Koichi Matsuo ◽

Kunihiko Gekko

Keyword(s):

Aqueous Solution ◽

Density Functional Theory ◽

Circular Dichroism ◽

Density Functional ◽

Vacuum Ultraviolet ◽

Time Dependent ◽

Functional Theory ◽

Electronic Circular Dichroism ◽

Circular Dichroïsm ◽

Dependent Density

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