Calculation of Electronic Circular Dichroism Spectra with Time-Dependent Double-Hybrid Density Functional Theory

Lars Goerigk; Stefan Grimme

doi:10.1021/jp807366r

Calculation of Electronic Circular Dichroism Spectra with Time-Dependent Double-Hybrid Density Functional Theory

The Journal of Physical Chemistry A ◽

10.1021/jp807366r ◽

2009 ◽

Vol 113 (4) ◽

pp. 767-776 ◽

Cited By ~ 95

Author(s):

Lars Goerigk ◽

Stefan Grimme

Keyword(s):

Density Functional Theory ◽

Circular Dichroism ◽

Density Functional ◽

Time Dependent ◽

Hybrid Density Functional Theory ◽

Circular Dichroism Spectra ◽

Functional Theory ◽

Electronic Circular Dichroism ◽

Circular Dichroïsm ◽

Hybrid Density Functional

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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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Revising the Absolute Configurations of Coatlines via Density Functional Theory Calculations of Electronic Circular Dichroism Spectra

Chirality ◽

10.1002/chir.22129 ◽

2012 ◽

Vol 25 (3) ◽

pp. 180-184 ◽

Cited By ~ 13

Author(s):

Gregory Genta-Jouve ◽

Lionel Weinberg ◽

Vincent Cocandeau ◽

Yannick Maestro ◽

Olivier Paul Thomas ◽

...

Keyword(s):

Density Functional Theory ◽

Circular Dichroism ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Circular Dichroism Spectra ◽

Functional Theory ◽

Electronic Circular Dichroism ◽

The Absolute ◽

Circular Dichroïsm

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Chiroptical properties from time-dependent density functional theory. I. Circular dichroism spectra of organic molecules

The Journal of Chemical Physics ◽

10.1063/1.1436466 ◽

2002 ◽

Vol 116 (16) ◽

pp. 6930-6940 ◽

Cited By ~ 283

Author(s):

Jochen Autschbach ◽

Tom Ziegler ◽

Stan J. A. van Gisbergen ◽

Evert Jan Baerends

Keyword(s):

Density Functional Theory ◽

Circular Dichroism ◽

Density Functional ◽

Organic Molecules ◽

Time Dependent ◽

Circular Dichroism Spectra ◽

Functional Theory ◽

Chiroptical Properties ◽

Circular Dichroïsm ◽

Dependent Density

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A simplified time-dependent density functional theory approach for electronic ultraviolet and circular dichroism spectra of very large molecules

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2014.02.023 ◽

2014 ◽

Vol 1040-1041 ◽

pp. 45-53 ◽

Cited By ~ 94

Author(s):

Christoph Bannwarth ◽

Stefan Grimme

Keyword(s):

Density Functional Theory ◽

Circular Dichroism ◽

Density Functional ◽

Time Dependent ◽

Theory Approach ◽

Circular Dichroism Spectra ◽

Functional Theory ◽

Large Molecules ◽

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 ◽

Cited By ~ 10

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 ◽

Cited By ~ 3

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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Simulations of circular dichroism spectra of a pair of diterpene enantiomers by time-dependent density functional theory

Chemical Physics Letters ◽

10.1016/j.cplett.2011.10.030 ◽

2011 ◽

Vol 517 (1-3) ◽

pp. 51-54 ◽

Cited By ~ 1

Author(s):

Chih-Chuang Liaw ◽

Jia-Lin Chang ◽

Shou-Fong Chen ◽

Jhih-Hong Huang ◽

Jyun-Fu Sie ◽

...

Keyword(s):

Density Functional Theory ◽

Circular Dichroism ◽

Density Functional ◽

Time Dependent ◽

Circular Dichroism Spectra ◽

Functional Theory ◽

Circular Dichroïsm ◽

Dependent Density

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Calculation of Magnetic Circular Dichroism Spectra With Time-Dependent Density Functional Theory

Advances in Inorganic Chemistry - Theoretical and Computational Inorganic Chemistry ◽

10.1016/s0898-8838(10)62002-8 ◽

2010 ◽

pp. 41-109 ◽

Cited By ~ 12

Author(s):

Michael Seth ◽

Tom Ziegler

Keyword(s):

Density Functional Theory ◽

Circular Dichroism ◽

Density Functional ◽

Magnetic Circular Dichroism ◽

Time Dependent ◽

Circular Dichroism Spectra ◽

Functional Theory ◽

Circular Dichroïsm ◽

Magnetic Circular Dichroism Spectra ◽

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 ◽

Cited By ~ 1

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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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 ◽

Cited By ~ 36

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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