B3LYP density functional study on spectroscopic properties of CuO− and CuS−

S. Midda; N. C. Bera; A. K. Das

doi:10.1002/qua.20673

B3LYP density functional study on spectroscopic properties of CuO− and CuS−

International Journal of Quantum Chemistry ◽

10.1002/qua.20673 ◽

2005 ◽

Vol 105 (1) ◽

pp. 43-47 ◽

Cited By ~ 6

Author(s):

S. Midda ◽

N. C. Bera ◽

A. K. Das

Keyword(s):

Density Functional ◽

Spectroscopic Properties ◽

Functional Study ◽

Density Functional Study

Download Full-text

Density functional study of configurational, conformational, energetic, electronic and spectroscopic properties of fluorohydroxyformaldoxime and its dehydration products

Physical Chemistry Chemical Physics ◽

10.1039/a905918k ◽

1999 ◽

Vol 1 (19) ◽

pp. 4541-4547 ◽

Cited By ~ 2

Author(s):

Athanassios C. Tsipis ◽

Constantinos A. Tsipis

Keyword(s):

Density Functional ◽

Spectroscopic Properties ◽

Functional Study ◽

Density Functional Study

Download Full-text

Comment on “B3LYP density functional study on spectroscopic properties of CuO− and CuS−”

International Journal of Quantum Chemistry ◽

10.1002/qua.20927 ◽

2006 ◽

Vol 106 (7) ◽

pp. 1721-1721 ◽

Cited By ~ 1

Author(s):

George Maroulis

Keyword(s):

Density Functional ◽

Spectroscopic Properties ◽

Functional Study ◽

Density Functional Study

Download Full-text

Structural and solvent effects on the spectroscopic properties of 1, 8-naphthalimide derivatives: A density functional study

International Journal of Quantum Chemistry ◽

10.1002/qua.22522 ◽

2011 ◽

Vol 111 (10) ◽

pp. 2234-2241 ◽

Cited By ~ 7

Author(s):

Qi Qi ◽

Yongquan Ha ◽

Yueming Sun

Keyword(s):

Solvent Effects ◽

Density Functional ◽

Spectroscopic Properties ◽

Functional Study ◽

Density Functional Study

Download Full-text

Coordinative Behavior of the CNCN Ligand. Experimental and Density Functional Study of Spectroscopic Properties and Bonding in the Cr(CO)5CNCN Complex

Organometallics ◽

10.1021/om960921b ◽

1997 ◽

Vol 16 (11) ◽

pp. 2254-2262 ◽

Cited By ~ 5

Author(s):

Maxim P. Aarnts ◽

Derk J. Stufkens ◽

Miquel Solà ◽

Evert Jan Baerends

Keyword(s):

Density Functional ◽

Spectroscopic Properties ◽

Functional Study ◽

Density Functional Study

Download Full-text

Isovalent Gold(I), -(II), and -(III) and Mixed-Valent Gold(I)/Gold(III) Phosphorus Ylide Complexes. Combined ab Initio and Density Functional Study of Electronic Structures and Spectroscopic Properties

Organometallics ◽

10.1021/om701114z ◽

2008 ◽

Vol 27 (11) ◽

pp. 2474-2482 ◽

Cited By ~ 7

Author(s):

Qing-Jiang Pan ◽

Xin Zhou ◽

Hong-Gang Fu ◽

Hong-Xing Zhang

Keyword(s):

Ab Initio ◽

Electronic Structures ◽

Density Functional ◽

Spectroscopic Properties ◽

Functional Study ◽

Density Functional Study ◽

Phosphorus Ylide ◽

Ylide Complexes

Download Full-text

Ab initio and density functional study of spectroscopic properties of CuO and CuS

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2005.12.003 ◽

2006 ◽

Vol 761 (1-3) ◽

pp. 17-20 ◽

Cited By ~ 13

Author(s):

S. Midda ◽

N.C. Bera ◽

I. Bhattacharyya ◽

A.K. Das

Keyword(s):

Ab Initio ◽

Density Functional ◽

Spectroscopic Properties ◽

Functional Study ◽

Density Functional Study

Download Full-text

Structures, spectroscopic properties and redox potentials of quaterpyridyl Ru(ii) photosensitizer and its derivatives for solar energy cell: a density functional study

Physical Chemistry Chemical Physics ◽

10.1039/c1cp00030f ◽

2011 ◽

Vol 13 (32) ◽

pp. 14481 ◽

Cited By ~ 18

Author(s):

Qing-Jiang Pan ◽

Yuan-Ru Guo ◽

Li Li ◽

Samuel O. Odoh ◽

Hong-Gang Fu ◽

...

Keyword(s):

Solar Energy ◽

Density Functional ◽

Spectroscopic Properties ◽

Functional Study ◽

Redox Potentials ◽

Density Functional Study

Download Full-text

Combinedab initio and density functional study of ring chain tautomerism in benzofurazan-1-oxide

Journal of Computational Chemistry ◽

10.1002/jcc.5 ◽

1996 ◽

Vol 17 (16) ◽

pp. 1848-1856 ◽

Cited By ~ 2

Author(s):

Guntram Rauhut

Keyword(s):

Density Functional ◽

Functional Study ◽

Density Functional Study

Download Full-text

Density Functional Study of the First-Row Transition-Metal Monoxides*

Zeitschrift für Physikalische Chemie ◽

10.1524/zpch.1996.1.1.039 ◽

1996 ◽

Vol 1 (1) ◽

pp. 39-49

Author(s):

J. Piechota ◽

M. Suffczyński

Keyword(s):

Transition Metal ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

Download Full-text

Predicted structures and electronic properties of gallium-indium clusters GamInn–m (n = 4, 6, 8 and m < n): A density functional study

Журнал структурной химии ◽

10.26902/jsc20180501 ◽

2018 ◽

Vol 59 (5) ◽

Keyword(s):

Electronic Properties ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

Download Full-text