Ab Initio Calculation of Vibrational Circular Dichroism Spectra of Chiral Natural Products Using MP2 Force Fields: Camphor

Journal of the American Chemical Society ◽

10.1021/ja00090a062 ◽

1994 ◽

Vol 116 (11) ◽

pp. 5003-5004 ◽

Author(s):

F. J. Devlin ◽

P. J. Stephens

Keyword(s):

Natural Products ◽

Circular Dichroism ◽

Ab Initio ◽

Ab Initio Calculation ◽

Force Fields ◽

Vibrational Circular Dichroism ◽

Circular Dichroism Spectra ◽

Circular Dichroïsm

Download Full-text

Ab initio calculation of vibrational circular dichroism spectra using large basis set MP2 force fields

Chemical Physics Letters ◽

10.1016/0009-2614(94)00605-9 ◽

1994 ◽

Vol 225 (1-3) ◽

pp. 247-257 ◽

Author(s):

P.J. Stephens ◽

C.F. Chabalowski ◽

F.J. Devlin ◽

K.J. Jalkanen

Keyword(s):

Circular Dichroism ◽

Ab Initio ◽

Ab Initio Calculation ◽

Force Fields ◽

Vibrational Circular Dichroism ◽

Basis Set ◽

Circular Dichroism Spectra ◽

Circular Dichroïsm

Download Full-text

Ab initio calculation of vibrational circular dichroism spectra using accurate post-self-consistent-field force fields: trans-2,3-dideuteriooxirane

The Journal of Physical Chemistry ◽

10.1021/j100125a003 ◽

1993 ◽

Vol 97 (23) ◽

pp. 6107-6110 ◽

Author(s):

P. J. Stephens ◽

K. J. Jalkanen ◽

F. J. Devlin ◽

C. F. Chabalowski

Keyword(s):

Ab Initio ◽

Ab Initio Calculation ◽

Force Fields ◽

Vibrational Circular Dichroism ◽

Circular Dichroism Spectra ◽

Field Force ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Circular Dichroïsm

Download Full-text

Ab Initio Calculation of Vibrational Circular Dichroism Spectra Using Gauge-Invariant Atomic Orbitals

The Journal of Physical Chemistry ◽

10.1021/j100041a004 ◽

1995 ◽

Vol 99 (41) ◽

pp. 14918-14922 ◽

Author(s):

K. L. Bak ◽

F. J. Devlin ◽

C. S. Ashvar ◽

P. R. Taylor ◽

M. J. Frisch ◽

...

Keyword(s):

Circular Dichroism ◽

Ab Initio ◽

Ab Initio Calculation ◽

Vibrational Circular Dichroism ◽

Circular Dichroism Spectra ◽

Gauge Invariant ◽

Atomic Orbitals ◽

Circular Dichroïsm

Download Full-text

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 ◽

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

Download Full-text

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields

The Journal of Physical Chemistry ◽

10.1021/j100096a001 ◽

1994 ◽

Vol 98 (45) ◽

pp. 11623-11627 ◽

Cited By ~ 12435

Author(s):

P. J. Stephens ◽

F. J. Devlin ◽

C. F. Chabalowski ◽

M. J. Frisch

Keyword(s):

Circular Dichroism ◽

Ab Initio ◽

Ab Initio Calculation ◽

Density Functional ◽

Force Fields ◽

Circular Dichroism Spectra ◽

Vibrational Absorption ◽

Circular Dichroïsm

Download Full-text

Toward Ab Initio Anharmonic Vibrational Circular Dichroism Spectra in the Condensed Phase

The Journal of Physical Chemistry Letters ◽

10.1021/jz3006139 ◽

2012 ◽

Vol 3 (13) ◽

pp. 1766-1773 ◽

Author(s):

Chiara Cappelli ◽

Julien Bloino ◽

Filippo Lipparini ◽

Vincenzo Barone

Keyword(s):

Circular Dichroism ◽

Ab Initio ◽

Condensed Phase ◽

Vibrational Circular Dichroism ◽

Circular Dichroism Spectra ◽

Circular Dichroïsm

Download Full-text

Vibrational circular dichroism in ephedra molecules. Experimental measurement and ab initio calculation

Faraday Discussions ◽

10.1039/fd9949900131 ◽

1994 ◽

Vol 99 ◽

pp. 131 ◽

Author(s):

Teresa B. Freedman ◽

N. Ragunathan ◽

Susan Alexander

Keyword(s):

Circular Dichroism ◽

Ab Initio ◽

Experimental Measurement ◽

Ab Initio Calculation ◽

Vibrational Circular Dichroism ◽

Circular Dichroïsm

Download Full-text

Long distance chiral transfer in a gel: Experimental and ab initio analyses of vibrational circular dichroism spectra of R- and S-12-hydroxyoctadecanoic acid gels

Chemical Physics Letters ◽

10.1016/j.cplett.2008.11.024 ◽

2008 ◽

Vol 467 (1-3) ◽

pp. 140-143 ◽

Author(s):

Hisako Sato ◽

Kayako Hori ◽

Takara Sakurai ◽

Akihiko Yamagishi

Keyword(s):

Circular Dichroism ◽

Ab Initio ◽

Vibrational Circular Dichroism ◽

Circular Dichroism Spectra ◽

Long Distance ◽

Circular Dichroïsm

Download Full-text

Chirality transfer through hydrogen-bonding: Experimental and ab initio analyses of vibrational circular dichroism spectra of methyl lactate in water

Physical Chemistry Chemical Physics ◽

10.1039/b703368k ◽

2007 ◽

Vol 9 (24) ◽

pp. 3127 ◽

Author(s):

Martin Losada ◽

Yunjie Xu

Keyword(s):

Hydrogen Bonding ◽

Circular Dichroism ◽

Ab Initio ◽

Vibrational Circular Dichroism ◽

Circular Dichroism Spectra ◽

Chirality Transfer ◽

Methyl Lactate ◽

Circular Dichroïsm

Download Full-text

Ab initio calculation of X-ray magnetic circular dichroism spectra

Journal of Magnetism and Magnetic Materials ◽

10.1016/j.jmmm.2003.12.422 ◽

2004 ◽

Vol 272-276 ◽

pp. 477-478

Author(s):

Manabu Takahashi ◽

Jun-ichi Igarashi

Keyword(s):

Circular Dichroism ◽

Ab Initio ◽

Ab Initio Calculation ◽

Magnetic Circular Dichroism ◽

Circular Dichroism Spectra ◽

X Ray ◽

Circular Dichroïsm ◽

Magnetic Circular Dichroism Spectra

Download Full-text