Identification of Isomers from Calculated Vibrational Spectra. A Density Functional Study of Tetrachlorinated Dibenzodioxins

1995 ◽  
Vol 117 (14) ◽  
pp. 4167-4172 ◽  
Author(s):  
Guntram Rauhut ◽  
Peter Pulay
Keyword(s):  
Vibrational Spectra ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study

A density-functional study of the atomic structures and vibrational spectra of NO/Pt(111)

2002 ◽  
Vol 514 (1-3) ◽  
pp. 394-403 ◽  
Author(s):  
H Aizawa ◽  
Y Morikawa ◽  
S Tsuneyuki ◽  
K Fukutani ◽  
T Ohno
Keyword(s):  
Vibrational Spectra ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
Atomic Structures

Density functional study on the structural conformations and intramolecular charge transfer from the vibrational spectra of the anticancer drug combretastatin-A2

2009 ◽  
Vol 40 (4) ◽  
pp. 419-428 ◽  
Author(s):  
L. Padmaja ◽  
C. Ravikumar ◽  
D. Sajan ◽  
I. Hubert Joe ◽  
V. S. Jayakumar ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Anticancer Drug ◽  
Vibrational Spectra ◽  
Density Functional ◽  
Intramolecular Charge Transfer ◽  
Functional Study ◽  
Density Functional Study

Vibrational spectra and density functional study of propylgermane

2002 ◽  
Vol 610 (1-3) ◽  
pp. 85-97 ◽  
Author(s):  
Keijiro Taga ◽  
Shigetaka Hamada ◽  
Hideto Fukui ◽  
Hiroshi Yoshida ◽  
Keiichi Ohno ◽  
...  
Keyword(s):  
Vibrational Spectra ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study

Syntheses, Molecular Structures, and Vibrational Spectra of Chloropentacarbonylrhodium(III) and -iridium(III) Undecafluorodiantimonate(V), [Rh(CO)5Cl][Sb2F11]2and [Ir(CO)5Cl][Sb2F11]2:  An Experimental and Density Functional Study

2000 ◽  
Vol 39 (9) ◽  
pp. 1933-1942 ◽  
Author(s):  
Helge Willner ◽  
Christian Bach ◽  
Rudolf Wartchow ◽  
Changqing Wang ◽  
Steven J. Rettig ◽  
...  
Keyword(s):  
Vibrational Spectra ◽  
Density Functional ◽  
Molecular Structures ◽  
Functional Study ◽  
Density Functional Study

A novel complex of orotic acid (vitamin B13) with nickel, [Ni(HOr)(NH3)2(H2O)2]: Crystal structure, vibrational spectra and density functional study

2010 ◽  
Vol 52 (1) ◽  
pp. 1-9 ◽  
Author(s):  
Katarzyna Helios ◽  
Adam Pietraszko ◽  
Rafał Wysokiński ◽  
Dennis P. Strommen ◽  
Danuta Michalska
Keyword(s):  
Crystal Structure ◽  
Vibrational Spectra ◽  
Density Functional ◽  
Orotic Acid ◽  
Functional Study ◽  
Density Functional Study ◽  
Novel Complex

Density functional study on the structures and vibrational spectra of the radical anion and cation of biphenyl

1998 ◽  
Vol 424 (3) ◽  
pp. 225-235 ◽  
Author(s):  
Kazuhiko Furuya ◽  
Hajime Torii ◽  
Yukio Furukawa ◽  
Mitsuo Tasumi
Keyword(s):  
Vibrational Spectra ◽  
Radical Anion ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study
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