A density functional theory derived force field for p-cresol. Use of the ultraviolet resonance Raman intensities to check the vibrational analysis accuracy

Force Field ◽

Density Functional ◽

Resonance Raman ◽

Vibrational Analysis ◽

Functional Theory ◽

Raman Intensities ◽

A force field derived by density functional theory for 4-ethylimidazole: use of the ultraviolet resonance Raman intensities to check the vibrational analysis

Journal of Raman Spectroscopy ◽

10.1002/(sici)1097-4555(199711)28:11<909::aid-jrs187>3.0.co;2-x ◽

1997 ◽

Vol 28 (11) ◽

pp. 909-916 ◽

Cited By ~ 5

Author(s):

H. Gallouj ◽

P. Lagant ◽

G. Vergoten

Keyword(s):

Force Field ◽

Density Functional ◽

Resonance Raman ◽

Vibrational Analysis ◽

Functional Theory ◽

Raman Intensities ◽

A density functional theory-derived force field for 3-ethylindole. Use of the ultraviolet resonance Raman intensities to check the vibrational analysis accuracy

Journal of Raman Spectroscopy ◽

10.1002/(sici)1097-4555(199805)29:5<343::aid-jrs237>3.0.co;2-6 ◽

1998 ◽

Vol 29 (5) ◽

pp. 343-351 ◽

Cited By ~ 9

Author(s):

H. Gallouj ◽

P. Lagant ◽

G. Vergoten

Keyword(s):

Force Field ◽

Density Functional ◽

Resonance Raman ◽

Vibrational Analysis ◽

Functional Theory ◽

Raman Intensities ◽

A density functional theory derived force field for p-cresol. Use of the ultraviolet resonance Raman intensities to check the vibrational analysis accuracy

Journal of Molecular Structure ◽

10.1016/0022-2860(95)08965-9 ◽

1995 ◽

Vol 372 (1) ◽

pp. 53-68 ◽

Cited By ~ 2

Author(s):

P. Lagant ◽

H. Gallouj ◽

G. Vergoten

Keyword(s):

Force Field ◽

Density Functional ◽

Resonance Raman ◽

Vibrational Analysis ◽

Functional Theory ◽

Raman Intensities ◽

Use of the Resonance Raman Intensities To Check the Density Functional Theory Derived Force Field of the Free Base Porphine

The Journal of Physical Chemistry A ◽

10.1021/jp992490r ◽

2000 ◽

Vol 104 (3) ◽

pp. 618-625 ◽

Cited By ~ 12

Author(s):

Mouhsine Tazi ◽

Philippe Lagant ◽

Gérard Vergoten

Keyword(s):

Force Field ◽

Density Functional ◽

Resonance Raman ◽

Free Base ◽

Functional Theory ◽

The Density Functional Theory ◽

Raman Intensities

Simulation of the resonance Raman intensities of a ruthenium–palladium photocatalyst by time dependent density functional theory

Physical Chemistry Chemical Physics ◽

10.1039/c0cp00942c ◽

2010 ◽

Vol 12 (44) ◽

pp. 14812 ◽

Cited By ~ 42

Author(s):

Julien Guthmuller ◽

Leticia González

Keyword(s):

Density Functional ◽

Resonance Raman ◽

Time Dependent ◽

Functional Theory ◽

Raman Intensities ◽

Dependent Density

Calculation of the Resonance Raman Intensities of Nickel bis-Dimethylglyoxime by means of Density Functional Theory and the Transform Theory

Journal of Computational Methods in Sciences and Engineering ◽

10.3233/jcm-2002-23-415 ◽

2002 ◽

Vol 2 (3-4) ◽

pp. 405-410

Author(s):

Maria-Andrea Mroginski ◽

Franz Mark ◽

Peter Hildebrandt

Keyword(s):

Density Functional ◽

Resonance Raman ◽

Functional Theory ◽

Raman Intensities

Normal coordinate treatment of 1-methyluracil in the crystal state: Use of the ultraviolet resonance Raman intensities to improve the vibrational force field

Spectrochimica Acta Part A Molecular Spectroscopy ◽

10.1016/0584-8539(92)80138-m ◽

1992 ◽

Vol 48 (10) ◽

pp. 1323-1333 ◽

Cited By ~ 18

Author(s):

P. Lagant ◽

A. Elass ◽

M. Dauchez ◽

G. Vergoten ◽

W.L. Peticolas

Keyword(s):

Force Field ◽

Resonance Raman ◽

Normal Coordinate ◽

Crystal State ◽

Raman Intensities ◽

Ultraviolet Resonance Raman ◽

Coordinate Treatment

Density functional theory study, FT-IR and FT-Raman spectra and SQM force field calculation for vibrational analysis of 1, 3-Bis (hydroxymethyl) benzimidazolin-2-one

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.05.003 ◽

2013 ◽

Vol 114 ◽

pp. 432-440

Author(s):

Lynnette Joseph ◽

D. Sajan ◽

K. Chaitanya ◽

H.C. Devarajegowda ◽

Jayakumary Isac

Keyword(s):

Force Field ◽

Density Functional ◽

Vibrational Analysis ◽

Field Calculation ◽

Density Functional Theory Study ◽

Functional Theory ◽

Force Field Calculation ◽

Ft Ir ◽

Ft Raman

Normal coordinate treatment of 1-methylthymine in the crystalline state: Use of the ultraviolet resonance Raman intensities to improve the vibrational force field

Spectrochimica Acta Part A Molecular Spectroscopy ◽

10.1016/0584-8539(94)80145-2 ◽

1994 ◽

Vol 50 (5) ◽

pp. 961-971 ◽

Cited By ~ 13

Author(s):

P. Lagant ◽

G. Vergoten ◽

R. Efremov ◽

W.L. Peticolas

Keyword(s):

Force Field ◽

Crystalline State ◽

Resonance Raman ◽

Normal Coordinate ◽

Raman Intensities ◽

Ultraviolet Resonance Raman ◽

Coordinate Treatment

Dynamics of the [4Fe-4S] Cluster inPyrococcus furiosusD14C Ferredoxin via Nuclear Resonance Vibrational and Resonance Raman Spectroscopies, Force Field Simulations, and Density Functional Theory Calculations

Biochemistry ◽

10.1021/bi200046p ◽

2011 ◽

Vol 50 (23) ◽

pp. 5220-5235 ◽

Cited By ~ 34

Author(s):

Devrani Mitra ◽

Vladimir Pelmenschikov ◽

Yisong Guo ◽

David A. Case ◽

Hongxin Wang ◽

...

Keyword(s):

Force Field ◽

Density Functional ◽

Resonance Raman ◽

Density Functional Theory Calculations ◽

Nuclear Resonance ◽

Functional Theory