Chiroptical properties from time-dependent density functional theory. II. Optical rotations of small to medium sized organic molecules

Jochen Autschbach; Serguei Patchkovskii; Tom Ziegler; Stan J. A. van Gisbergen; Evert Jan Baerends

doi:10.1063/1.1477925

Chiroptical properties from time-dependent density functional theory. II. Optical rotations of small to medium sized organic molecules

The Journal of Chemical Physics ◽

10.1063/1.1477925 ◽

2002 ◽

Vol 117 (2) ◽

pp. 581-592 ◽

Cited By ~ 107

Author(s):

Jochen Autschbach ◽

Serguei Patchkovskii ◽

Tom Ziegler ◽

Stan J. A. van Gisbergen ◽

Evert Jan Baerends

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Organic Molecules ◽

Time Dependent ◽

Functional Theory ◽

Chiroptical Properties ◽

Optical Rotations ◽

Dependent Density

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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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Predicting Phosphorescence Rates of Light Organic Molecules Using Time-Dependent Density Functional Theory and the Path Integral Approach to Dynamics

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.8b00841 ◽

2019 ◽

Vol 15 (3) ◽

pp. 1896-1904 ◽

Cited By ~ 29

Author(s):

Bernardo de Souza ◽

Giliandro Farias ◽

Frank Neese ◽

Róbert Izsák

Keyword(s):

Density Functional Theory ◽

Path Integral ◽

Density Functional ◽

Organic Molecules ◽

Time Dependent ◽

Integral Approach ◽

Functional Theory ◽

Path Integral Approach ◽

Dependent Density

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Time Dependent Density Functional Theory Modeling of Chiroptical Properties of Small Amino Acids in Solution

The Journal of Physical Chemistry A ◽

10.1021/jp056694l ◽

2006 ◽

Vol 110 (11) ◽

pp. 4115-4123 ◽

Cited By ~ 33

Author(s):

Matthew D. Kundrat ◽

Jochen Autschbach

Keyword(s):

Amino Acids ◽

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Chiroptical Properties ◽

Dependent Density

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Comparison of Time-Dependent Density-Functional Theory and Coupled Cluster Theory for the Calculation of the Optical Rotations of Chiral Molecules

The Journal of Physical Chemistry A ◽

10.1021/jp0774488 ◽

2008 ◽

Vol 112 (6) ◽

pp. 1339-1345 ◽

Cited By ~ 83

Author(s):

T. Daniel Crawford ◽

Philip J. Stephens

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Coupled Cluster ◽

Chiral Molecules ◽

Functional Theory ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Optical Rotations ◽

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 ◽

Cited By ~ 34

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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Time-dependent density functional theory calculations on the chiroptical properties of rubroflavin: Determination of its absolute configuration by comparison of measured and calculated CD spectra

International Journal of Quantum Chemistry ◽

10.1002/qua.10559 ◽

2003 ◽

Vol 93 (4) ◽

pp. 265-270 ◽

Cited By ~ 21

Author(s):

Yuekui Wang ◽

Gerhard Raabe ◽

Charlotte Repges ◽

Jörg Fleischhauer

Keyword(s):

Density Functional Theory ◽

Absolute Configuration ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Time Dependent ◽

Cd Spectra ◽

Functional Theory ◽

Chiroptical Properties ◽

Dependent Density

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Time-Dependent Density Functional Theory Investigation of the Electronic Structure and Chiroptical Properties of Curved and Helical Silver Nanowires

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.5b03312 ◽

2015 ◽

Vol 119 (29) ◽

pp. 8163-8173 ◽

Cited By ~ 13

Author(s):

Natalia V. Karimova ◽

Christine M. Aikens

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Silver Nanowires ◽

Time Dependent ◽

Functional Theory ◽

Chiroptical Properties ◽

Dependent Density

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Chiroptical properties of artemisinin and artemether investigated using time-dependent density functional theory

Chinese Chemical Letters ◽

10.1016/j.cclet.2014.07.008 ◽

2014 ◽

Vol 25 (12) ◽

pp. 1586-1590 ◽

Cited By ~ 3

Author(s):

Li Li ◽

Bei-Bei Yang ◽

Yi-Kang Si

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Chiroptical Properties ◽

Dependent Density

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Understanding real-time time-dependent density-functional theory simulations of ultrafast laser-induced dynamics in organic molecules

The Journal of Chemical Physics ◽

10.1063/5.0008194 ◽

2020 ◽

Vol 153 (5) ◽

pp. 054106

Author(s):

Jannis Krumland ◽

Ana M. Valencia ◽

Stefano Pittalis ◽

Carlo A. Rozzi ◽

Caterina Cocchi

Keyword(s):

Density Functional Theory ◽

Real Time ◽

Density Functional ◽

Organic Molecules ◽

Ultrafast Laser ◽

Time Dependent ◽

Functional Theory ◽

Dependent Density

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Chiroptical properties of ajugol investigated by quantum chemical calculation using time-dependent density functional theory

Journal of Asian Natural Products Research ◽

10.1080/10286020.2013.802691 ◽

2013 ◽

Vol 15 (6) ◽

pp. 670-679

Author(s):

Li Li ◽

Yan-Fei Liu ◽

Yi-Kang Si ◽

De-Quan Yu

Keyword(s):

Density Functional Theory ◽

Quantum Chemical Calculation ◽

Quantum Chemical ◽

Density Functional ◽

Time Dependent ◽

Chemical Calculation ◽

Functional Theory ◽

Chiroptical Properties ◽

Dependent Density

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