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

Force Field ◽

Density Functional ◽

Resonance Raman ◽

Nuclear Resonance ◽

Functional Theory

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 ◽

Polarization response of water and methanol investigated by a polarizable force field and density functional theory calculations: Implications for charge transfer

The Journal of Chemical Physics ◽

10.1063/1.1851504 ◽

2005 ◽

Vol 122 (7) ◽

pp. 074504 ◽

Cited By ~ 33

Author(s):

Riccardo Chelli ◽

Marco Pagliai ◽

Piero Procacci ◽

Gianni Cardini ◽

Vincenzo Schettino

Keyword(s):

Charge Transfer ◽

Force Field ◽

Density Functional ◽

Functional Theory ◽

Polarizable Force Field ◽

Polarization Response

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 ◽

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

Derivation of Force Field Parameters for SnO2−H2O Surface Systems from Plane-Wave Density Functional Theory Calculations

The Journal of Physical Chemistry B ◽

10.1021/jp0523423 ◽

2006 ◽

Vol 110 (16) ◽

pp. 8386-8397 ◽

Cited By ~ 37

Author(s):

A. V. Bandura ◽

J. O. Sofo ◽

J. D. Kubicki

Keyword(s):

Plane Wave ◽

Force Field ◽

Density Functional ◽

Functional Theory ◽

Force Field Parameters

Framework Fe Ions in Fe-ZSM-5 Zeolite Studied by UV Resonance Raman Spectroscopy and Density Functional Theory Calculations

The Journal of Physical Chemistry C ◽

10.1021/jp802955s ◽

2008 ◽

Vol 112 (41) ◽

pp. 16036-16041 ◽

Cited By ~ 39

Author(s):

Keju Sun ◽

Fengtao Fan ◽

Haian Xia ◽

Zhaochi Feng ◽

Wei-Xue Li ◽

...

Keyword(s):

Raman Spectroscopy ◽

Density Functional ◽

Resonance Raman Spectroscopy ◽

Resonance Raman ◽

Functional Theory ◽

Uv Resonance Raman ◽

Uv Resonance Raman Spectroscopy ◽

Fe Ions

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 THEOCHEM ◽

10.1016/0166-1280(95)90651-7 ◽

1995 ◽

Vol 372 (1) ◽

pp. 53-68 ◽

Cited By ~ 1

Author(s):

P Lagant ◽

H Gallouj ◽

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 ◽

Parametrization of a classical force field for iron oxyhydroxide/water interfaces based on Density Functional Theory calculations

Computational Materials Science ◽

10.1016/j.commatsci.2014.05.056 ◽

2014 ◽

Vol 92 ◽

pp. 343-352 ◽

Cited By ~ 10

Author(s):

Julen Larrucea ◽

Steffen Lid ◽

Lucio Colombi Ciacchi

Keyword(s):

Force Field ◽

Density Functional ◽

Iron Oxyhydroxide ◽

Functional Theory

Development of Classical Molecule–Surface Interaction Potentials Based on Density Functional Theory Calculations: Investigation of Force Field Representability

The Journal of Physical Chemistry C ◽

10.1021/jp3044187 ◽

2012 ◽

Vol 116 (37) ◽

pp. 19781-19788 ◽

Cited By ~ 9

Author(s):

Karen Johnston ◽

Claudia R. Herbers ◽

Nico F. A. van der Vegt

Keyword(s):

Force Field ◽

Density Functional ◽

Surface Interaction ◽

Interaction Potentials ◽

Functional Theory ◽

Molecule Surface