Ab InitioCalculation of Vibrational Absorption and Circular Dichroism Spectra:  6,8-Dioxabicyclo[3.2.1]octane

C. S. Ashvar; F. J. Devlin; K. L. Bak; P. R. Taylor; P. J. Stephens

doi:10.1021/jp953738p

Ab InitioCalculation of Vibrational Absorption and Circular Dichroism Spectra: 6,8-Dioxabicyclo[3.2.1]octane

The Journal of Physical Chemistry ◽

10.1021/jp953738p ◽

1996 ◽

Vol 100 (22) ◽

pp. 9262-9270 ◽

Cited By ~ 18

Author(s):

C. S. Ashvar ◽

F. J. Devlin ◽

K. L. Bak ◽

P. R. Taylor ◽

P. J. Stephens

Keyword(s):

Circular Dichroism ◽

Circular Dichroism Spectra ◽

Vibrational Absorption ◽

Circular Dichroïsm

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The Experimental Measurement of Vibrational Absorption and Vibrational Circular Dichroism Spectra

VCD Spectroscopy for Organic Chemists ◽

10.1201/b12278-4 ◽

2012 ◽

pp. 23-58

Keyword(s):

Circular Dichroism ◽

Experimental Measurement ◽

Vibrational Circular Dichroism ◽

Circular Dichroism Spectra ◽

Vibrational Absorption ◽

Circular Dichroïsm

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Direct calculations of vibrational absorption and circular dichroism spectra of alanine dipeptide analog in water: Quantum mechanical/molecular mechanical molecular dynamics simulations

The Journal of Chemical Physics ◽

10.1063/1.3243078 ◽

2009 ◽

Vol 131 (13) ◽

pp. 135102 ◽

Cited By ~ 34

Author(s):

Seongeun Yang ◽

Minhaeng Cho

Keyword(s):

Molecular Dynamics ◽

Circular Dichroism ◽

Molecular Dynamics Simulations ◽

Quantum Mechanical ◽

Circular Dichroism Spectra ◽

Vibrational Absorption ◽

Dynamics Simulations ◽

Alanine Dipeptide ◽

Circular Dichroïsm ◽

Direct Calculations

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Ab InitioPrediction of Vibrational Absorption and Circular Dichroism Spectra of Chiral Natural Products Using Density Functional Theory: Camphor and Fenchone

The Journal of Physical Chemistry A ◽

10.1021/jp9712359 ◽

1997 ◽

Vol 101 (35) ◽

pp. 6322-6333 ◽

Cited By ~ 63

Author(s):

F. J. Devlin ◽

P. J. Stephens ◽

J. R. Cheeseman ◽

M. J. Frisch

Keyword(s):

Density Functional Theory ◽

Natural Products ◽

Circular Dichroism ◽

Density Functional ◽

Circular Dichroism Spectra ◽

Functional Theory ◽

Vibrational Absorption ◽

Circular Dichroïsm

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Density Functional Theory Calculations of Vibrational Absorption and Circular Dichroism Spectra of Dimethyl-l-tartrate

The Journal of Physical Chemistry A ◽

10.1021/jp037698y ◽

2004 ◽

Vol 108 (18) ◽

pp. 4080-4086 ◽

Cited By ~ 29

Author(s):

Thierry Buffeteau ◽

Laurent Ducasse ◽

Aurélie Brizard ◽

Ivan Huc ◽

Reiko Oda

Keyword(s):

Density Functional Theory ◽

Circular Dichroism ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Circular Dichroism Spectra ◽

Functional Theory ◽

Vibrational Absorption ◽

Circular Dichroïsm

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Vibrational absorption and vibrational circular dichroism spectra of leucine in water under different pH conditions: Hydrogen-bonding interactions with water

The Journal of Chemical Physics ◽

10.1063/1.4767401 ◽

2012 ◽

Vol 137 (19) ◽

pp. 194308 ◽

Cited By ~ 20

Author(s):

Mohammad Reza Poopari ◽

Peiyan Zhu ◽

Zahra Dezhahang ◽

Yunjie Xu

Keyword(s):

Hydrogen Bonding ◽

Circular Dichroism ◽

Vibrational Circular Dichroism ◽

Circular Dichroism Spectra ◽

Vibrational Absorption ◽

Hydrogen Bonding Interactions ◽

Ph Conditions ◽

Circular Dichroïsm

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Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields: A Comparison of Local, Nonlocal, and Hybrid Density Functionals

The Journal of Physical Chemistry ◽

10.1021/j100046a014 ◽

1995 ◽

Vol 99 (46) ◽

pp. 16883-16902 ◽

Cited By ~ 215

Author(s):

F. J. Devlin ◽

J. W. Finley ◽

P. J. Stephens ◽

M. J. Frisch

Keyword(s):

Circular Dichroism ◽

Ab Initio ◽

Ab Initio Calculation ◽

Density Functional ◽

Force Fields ◽

Density Functionals ◽

Circular Dichroism Spectra ◽

Vibrational Absorption ◽

Circular Dichroïsm

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The Importance of Large-Amplitude Motions for the Interpretation of Mid-Infrared Vibrational Absorption and Circular Dichroism Spectra: 6,6′-Dibromo-[1,1′-binaphthalene]-2,2′-diol in Dimethyl Sulfoxide

The Journal of Physical Chemistry A ◽

10.1021/jp4114738 ◽

2014 ◽

Vol 118 (26) ◽

pp. 4766-4777 ◽

Cited By ~ 15

Author(s):

Mojgan Heshmat ◽

Evert Jan Baerends ◽

Prasad L. Polavarapu ◽

Valentin Paul Nicu

Keyword(s):

Circular Dichroism ◽

Dimethyl Sulfoxide ◽

Large Amplitude ◽

Circular Dichroism Spectra ◽

Mid Infrared ◽

Vibrational Absorption ◽

Large Amplitude Motions ◽

Circular Dichroïsm

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Structure, Vibrational Absorption and Circular Dichroism Spectra, and Absolute Configuration of Tröger's Base

Journal of the American Chemical Society ◽

10.1021/ja993678r ◽

2000 ◽

Vol 122 (10) ◽

pp. 2346-2354 ◽

Cited By ~ 59

Author(s):

A. Aamouche ◽

F. J. Devlin ◽

P. J. Stephens

Keyword(s):

Circular Dichroism ◽

Absolute Configuration ◽

Circular Dichroism Spectra ◽

Vibrational Absorption ◽

Troger's Base ◽

Circular Dichroïsm

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Structures, vibrational absorption and vibrational circular dichroism spectra of L-alanine in aqueous solution: a density functional theory and RHF study

Chemical Physics ◽

10.1016/s0301-0104(00)00069-0 ◽

2000 ◽

Vol 255 (2-3) ◽

pp. 165-194 ◽

Cited By ~ 63

Author(s):

K. Frimand ◽

H. Bohr ◽

K.J. Jalkanen ◽

S. Suhai

Keyword(s):

Aqueous Solution ◽

Density Functional Theory ◽

Circular Dichroism ◽

Density Functional ◽

Vibrational Circular Dichroism ◽

Circular Dichroism Spectra ◽

Functional Theory ◽

Vibrational Absorption ◽

Circular Dichroïsm

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N-Acetyl-L-alanine N′-methylamide: a density functional analysis of the vibrational absorption and vibrational circular dichroism spectra

Chemical Physics ◽

10.1016/0301-0104(96)00042-0 ◽

1996 ◽

Vol 208 (1) ◽

pp. 81-116 ◽

Cited By ~ 96

Author(s):

K.J. Jalkanen ◽

S. Suhai

Keyword(s):

Functional Analysis ◽

Circular Dichroism ◽

Density Functional ◽

Vibrational Circular Dichroism ◽

Circular Dichroism Spectra ◽

Vibrational Absorption ◽

Circular Dichroïsm

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