Nuclear Velocity Perturbation Theory of Vibrational Circular Dichroism

Journal of Chemical Theory and Computation ◽

10.1021/ct400700c ◽

2013 ◽

Vol 9 (12) ◽

pp. 5305-5312 ◽

Author(s):

A. Scherrer ◽

R. Vuilleumier ◽

D. Sebastiani

Keyword(s):

Perturbation Theory ◽

Circular Dichroism ◽

Vibrational Circular Dichroism ◽

Velocity Perturbation ◽

Circular Dichroïsm

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Vibrational circular dichroism from ab initio molecular dynamics and nuclear velocity perturbation theory in the liquid phase

The Journal of Chemical Physics ◽

10.1063/1.4960653 ◽

2016 ◽

Vol 145 (8) ◽

pp. 084101 ◽

Author(s):

Arne Scherrer ◽

Rodolphe Vuilleumier ◽

Daniel Sebastiani

Keyword(s):

Molecular Dynamics ◽

Perturbation Theory ◽

Circular Dichroism ◽

Liquid Phase ◽

Ab Initio ◽

Vibrational Circular Dichroism ◽

Ab Initio Molecular Dynamics ◽

Velocity Perturbation ◽

Circular Dichroïsm

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Nuclear velocity perturbation theory for vibrational circular dichroism: An approach based on the exact factorization of the electron-nuclear wave function

The Journal of Chemical Physics ◽

10.1063/1.4928578 ◽

2015 ◽

Vol 143 (7) ◽

pp. 074106 ◽

Author(s):

Arne Scherrer ◽

Federica Agostini ◽

Daniel Sebastiani ◽

E. K. U. Gross ◽

Rodolphe Vuilleumier

Keyword(s):

Wave Function ◽

Perturbation Theory ◽

Circular Dichroism ◽

Vibrational Circular Dichroism ◽

Nuclear Wave Function ◽

Velocity Perturbation ◽

Exact Factorization ◽

Circular Dichroïsm

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A second-order perturbation theory route to vibrational averages and transition properties of molecules: General formulation and application to infrared and vibrational circular dichroism spectroscopies

The Journal of Chemical Physics ◽

10.1063/1.3695210 ◽

2012 ◽

Vol 136 (12) ◽

pp. 124108 ◽

Author(s):

Julien Bloino ◽

Vincenzo Barone

Keyword(s):

Perturbation Theory ◽

Circular Dichroism ◽

Second Order ◽

Vibrational Circular Dichroism ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Circular Dichroïsm ◽

Second Order Perturbation Theory

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Determination of the Absolute Configurations of Natural Products via Density Functional Theory Calculations of Vibrational Circular Dichroism, Electronic Circular Dichroism, and Optical Rotation: The Iridoids Plumericin and Isoplumericin

The Journal of Organic Chemistry ◽

10.1021/jo070155q ◽

2007 ◽

Vol 72 (9) ◽

pp. 3521-3536 ◽

Author(s):

P. J. Stephens ◽

J. J. Pan ◽

F. J. Devlin ◽

K. Krohn ◽

T. Kurtán

Keyword(s):

Density Functional Theory ◽

Natural Products ◽

Circular Dichroism ◽

Density Functional ◽

Optical Rotation ◽

Density Functional Theory Calculations ◽

Vibrational Circular Dichroism ◽

Functional Theory ◽

Circular Dichroïsm

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Cisplatin-DNA Adducts by Vibrational Circular Dichroism Spectroscopy: Structure and Isomerization of d(CCTGGTCC)·d(GGACCAGG) Intrastrand Cross-Linked by Cisplatin

The Journal of Physical Chemistry B ◽

10.1021/jp034246c ◽

2003 ◽

Vol 107 (26) ◽

pp. 6479-6485 ◽

Author(s):

Dimiter Tsankov ◽

Berndt Kalisch ◽

Hans van de Sande ◽

Hal Wieser

Keyword(s):

Circular Dichroism ◽

Dna Adducts ◽

Circular Dichroism Spectroscopy ◽

Vibrational Circular Dichroism ◽

Circular Dichroïsm

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Infrared vibrational circular dichroism

Journal of the Chemical Society Chemical Communications ◽

10.1039/c39720001084 ◽

1972 ◽

pp. 1084 ◽

Author(s):

R. J. Dudley ◽

S. F. Mason ◽

R. D. Peacock

Keyword(s):

Circular Dichroism ◽

Vibrational Circular Dichroism ◽

Circular Dichroïsm

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Valence optical theory of vibrational circular dichroism and Raman optical activity

Molecular Physics ◽

10.1080/00268978800101061 ◽

1988 ◽

Vol 65 (2) ◽

pp. 327-344 ◽

Author(s):

Juan R. Escribano ◽

Laurence D. Barron

Keyword(s):

Circular Dichroism ◽

Optical Activity ◽

Vibrational Circular Dichroism ◽

Raman Optical Activity ◽

Optical Theory ◽

Circular Dichroïsm

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A frequency weighted sum rule for vibrational circular dichroism intensities

The Journal of Chemical Physics ◽

10.1063/1.453421 ◽

1987 ◽

Vol 87 (11) ◽

pp. 6775-6776 ◽

Author(s):

P. L. Polavarapu

Keyword(s):

Circular Dichroism ◽

Vibrational Circular Dichroism ◽

Weighted Sum ◽

Sum Rule ◽

Circular Dichroïsm

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Vibrational circular dichroism theory: a localized molecular orbital model

Chemical Physics Letters ◽

10.1016/0009-2614(77)87010-3 ◽

1977 ◽

Vol 49 (3) ◽

pp. 441-446 ◽

Author(s):

Laurence A. Nafie ◽

Thomas H. Walnut

Keyword(s):

Circular Dichroism ◽

Molecular Orbital ◽

Vibrational Circular Dichroism ◽

Circular Dichroïsm ◽

Molecular Orbital Model

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ChemInform Abstract: Theory of Vibrational Circular Dichroism: trans-2,3-Dideuteriooxirane

10.1002/chin.198828039 ◽

1988 ◽

Vol 19 (28) ◽

Author(s):

K. J. JALKANEN ◽

P. J. STEPHENS ◽

R. D. AMOS ◽

N. C. HANDY

Keyword(s):

Circular Dichroism ◽

Vibrational Circular Dichroism ◽

Abstract Theory ◽

Circular Dichroïsm

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