Calculation of circular dichroism spectra from optical rotatory dispersion, and vice versa, as complementary tools for theoretical studies of optical activity using time-dependent density functional theory

Mykhaylo Krykunov; Matthew D. Kundrat; Jochen Autschbach

doi:10.1063/1.2363372

Calculation of circular dichroism spectra from optical rotatory dispersion, and vice versa, as complementary tools for theoretical studies of optical activity using time-dependent density functional theory

The Journal of Chemical Physics ◽

10.1063/1.2363372 ◽

2006 ◽

Vol 125 (19) ◽

pp. 194110 ◽

Cited By ~ 45

Author(s):

Mykhaylo Krykunov ◽

Matthew D. Kundrat ◽

Jochen Autschbach

Keyword(s):

Density Functional Theory ◽

Optical Activity ◽

Density Functional ◽

Time Dependent ◽

Optical Rotatory Dispersion ◽

Rotatory Dispersion ◽

Theoretical Studies ◽

Optical Rotatory ◽

Functional Theory ◽

Dependent Density

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Time Dependent Density Functional Theory Modeling of Specific Rotation and Optical Rotatory Dispersion of the Aromatic Amino Acids in Solution

The Journal of Physical Chemistry A ◽

10.1021/jp064636+ ◽

2006 ◽

Vol 110 (47) ◽

pp. 12908-12917 ◽

Cited By ~ 17

Author(s):

Matthew D. Kundrat ◽

Jochen Autschbach

Keyword(s):

Amino Acids ◽

Density Functional Theory ◽

Density Functional ◽

Aromatic Amino Acids ◽

Specific Rotation ◽

Time Dependent ◽

Optical Rotatory Dispersion ◽

Optical Rotatory ◽

Functional Theory ◽

Dependent Density

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Vibrational (resonance) Raman optical activity with real time time dependent density functional theory

The Journal of Chemical Physics ◽

10.1063/1.5132294 ◽

2019 ◽

Vol 151 (23) ◽

pp. 234110 ◽

Cited By ~ 2

Author(s):

Johann Mattiat ◽

Sandra Luber

Keyword(s):

Density Functional Theory ◽

Real Time ◽

Optical Activity ◽

Density Functional ◽

Resonance Raman ◽

Time Dependent ◽

Vibrational Resonance ◽

Functional Theory ◽

Raman Optical Activity ◽

Dependent Density

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Theoretical studies on electronic spectroscopy and dynamics with the real-time time-dependent density functional theory

Frontiers of Chemistry in China ◽

10.1007/s11458-009-0205-6 ◽

2010 ◽

Vol 5 (1) ◽

pp. 11-28 ◽

Cited By ~ 6

Author(s):

Jie Liu ◽

Zhenyu Guo ◽

Jin Sun ◽

Wanzhen Liang

Keyword(s):

Density Functional Theory ◽

Real Time ◽

Density Functional ◽

Electronic Spectroscopy ◽

Time Dependent ◽

Theoretical Studies ◽

Functional Theory ◽

The Real ◽

Dependent Density

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Surface-Enhanced Vibrational Raman Optical Activity: A Time-Dependent Density Functional Theory Approach†

The Journal of Physical Chemistry A ◽

10.1021/jp811084x ◽

2009 ◽

Vol 113 (16) ◽

pp. 4437-4444 ◽

Cited By ~ 29

Author(s):

Lasse Jensen

Keyword(s):

Density Functional Theory ◽

Optical Activity ◽

Density Functional ◽

Time Dependent ◽

Theory Approach ◽

Functional Theory ◽

Raman Optical Activity ◽

Surface Enhanced ◽

Dependent Density

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Color-Tuning Mechanism in Firefly Luminescence: Theoretical Studies on Fluorescence of Oxyluciferin in Aqueous Solution Using Time Dependent Density Functional Theory

The Journal of Physical Chemistry A ◽

10.1021/jp8014047 ◽

2008 ◽

Vol 112 (40) ◽

pp. 9796-9800 ◽

Cited By ~ 33

Author(s):

Zhong-wei Li ◽

Ai-min Ren ◽

Jing-fu Guo ◽

Tianxiao Yang ◽

John D. Goddard ◽

...

Keyword(s):

Aqueous Solution ◽

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Theoretical Studies ◽

Functional Theory ◽

Color Tuning ◽

Tuning Mechanism ◽

Dependent Density

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Determination of Absolute Configurations of 4-Hydroxyequilenin-Cytosine and -Adenine Adducts by Optical Rotatory Dispersion, Electronic Circular Dichroism, Density Functional Theory Calculations, and Mass Spectrometry

Chemical Research in Toxicology ◽

10.1021/tx800095f ◽

2008 ◽

Vol 21 (9) ◽

pp. 1739-1748 ◽

Cited By ~ 7

Author(s):

Shuang Ding ◽

Yan Wang ◽

Alexander Kolbanovskiy ◽

Alexander Durandin ◽

Judy L. Bolton ◽

...

Keyword(s):

Mass Spectrometry ◽

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Optical Rotatory Dispersion ◽

Rotatory Dispersion ◽

Optical Rotatory ◽

Functional Theory ◽

Adenine Adducts

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Optical rotatory dispersion of methyloxirane in aqueous solution: assessing the performance of density functional theory in combination with a fully polarizable QM/MM/PCM approach

Optical Materials Express ◽

10.1364/ome.5.000196 ◽

2014 ◽

Vol 5 (1) ◽

pp. 196 ◽

Cited By ~ 21

Author(s):

Franco Egidi ◽

Ivan Carnimeo ◽

Chiara Cappelli

Keyword(s):

Aqueous Solution ◽

Density Functional Theory ◽

Density Functional ◽

Optical Rotatory Dispersion ◽

Rotatory Dispersion ◽

Optical Rotatory ◽

Functional Theory

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Resonance vibrational Raman optical activity: A time-dependent density functional theory approach

The Journal of Chemical Physics ◽

10.1063/1.2768533 ◽

2007 ◽

Vol 127 (13) ◽

pp. 134101 ◽

Cited By ~ 59

Author(s):

L. Jensen ◽

J. Autschbach ◽

M. Krykunov ◽

G. C. Schatz

Keyword(s):

Density Functional Theory ◽

Optical Activity ◽

Density Functional ◽

Time Dependent ◽

Theory Approach ◽

Functional Theory ◽

Raman Optical Activity ◽

Dependent Density

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Study on the absolute configuration of levetiracetam via density functional theory calculations of electronic circular dichroism and optical rotatory dispersion

Journal of Pharmaceutical and Biomedical Analysis ◽

10.1016/j.jpba.2011.07.002 ◽

2011 ◽

Vol 56 (3) ◽

pp. 465-470 ◽

Cited By ~ 11

Author(s):

Li Li ◽

Yi-Kang Si

Keyword(s):

Density Functional Theory ◽

Absolute Configuration ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Optical Rotatory Dispersion ◽

Rotatory Dispersion ◽

Optical Rotatory ◽

Functional Theory ◽

Electronic Circular Dichroism ◽

The Absolute

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Density-functional theory calculations of optical rotatory dispersion in the nonresonant and resonant frequency regions

The Journal of Chemical Physics ◽

10.1063/1.1647515 ◽

2004 ◽

Vol 120 (11) ◽

pp. 5027-5035 ◽

Cited By ~ 59

Author(s):

Patrick Norman ◽

Kenneth Ruud ◽

Trygve Helgaker

Keyword(s):

Density Functional Theory ◽

Resonant Frequency ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Optical Rotatory Dispersion ◽

Rotatory Dispersion ◽

Optical Rotatory ◽

Functional Theory

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