Density Functional Study of the Vibrational Spectra of Octahedral Transition-Metal Hexacarbonyls:  Neutral Molecules (M = Cr, Mo, W) and Isoelectronic Ions (M = V, Nb, Ta; Mn, Re; Fe, Ru, Os; Co, Rh, Ir; Pt; Au)

Metal Hexacarbonyls

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 ◽

A Density Functional Study on Transition-Metal-Coated Single-Walled Carbon Nanotubes

The Journal of Physical Chemistry C ◽

10.1021/jp7108253 ◽

2008 ◽

Vol 112 (25) ◽

pp. 9128-9132 ◽

Cited By ~ 15

Author(s):

Guo Wang ◽

Yuanhe Huang

Keyword(s):

Carbon Nanotubes ◽

Transition Metal ◽

Density Functional ◽

Single Walled Carbon Nanotubes ◽

Functional Study ◽

Single Walled Carbon ◽

Walled Carbon Nanotubes

ChemInform Abstract: Systematic Density Functional Study of the Adsorption of Transition Metal Atoms on the MgO(001) Surface.

ChemInform ◽

10.1002/chin.199727015 ◽

2010 ◽

Vol 28 (27) ◽

pp. no-no

Author(s):

I. YUDANOV ◽

G. PACCHIONI ◽

K. NEYMAN ◽

N. ROESCH

Keyword(s):

Transition Metal ◽

Density Functional ◽

Functional Study ◽

Metal Atoms ◽

Transition Metal Atoms

Transition metal adatoms on graphene: A systematic density functional study

Carbon ◽

10.1016/j.carbon.2015.08.072 ◽

2015 ◽

Vol 95 ◽

pp. 525-534 ◽

Cited By ~ 82

Author(s):

Montserrat Manadé ◽

Francesc Viñes ◽

Francesc Illas

Keyword(s):

Transition Metal ◽

Density Functional ◽

Functional Study ◽

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

Journal of the American Chemical Society ◽

10.1021/ja00119a034 ◽

1995 ◽

Vol 117 (14) ◽

pp. 4167-4172 ◽

Cited By ~ 55

Author(s):

Guntram Rauhut ◽

Peter Pulay

Keyword(s):

Vibrational Spectra ◽

Density Functional ◽

Functional Study ◽

Effects of carbon on the stability and chemical performance of transition metal carbides: A density functional study

The Journal of Chemical Physics ◽

10.1063/1.1647050 ◽

2004 ◽

Vol 120 (11) ◽

pp. 5414-5423 ◽

Cited By ~ 74

Author(s):

Ping Liu ◽

José A. Rodriguez

Keyword(s):

Transition Metal ◽

Density Functional ◽

Functional Study ◽

Metal Carbides ◽

Transition Metal Carbides ◽

The Stability

Magnetic Coupling in End-On Azido-Bridged Transition Metal Complexes: A Density Functional Study

Journal of the American Chemical Society ◽

10.1021/ja981661n ◽

1998 ◽

Vol 120 (43) ◽

pp. 11122-11129 ◽

Cited By ~ 504

Author(s):

Eliseo Ruiz ◽

Joan Cano ◽

Santiago Alvarez ◽

Pere Alemany

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Density Functional ◽

Magnetic Coupling ◽

Functional Study ◽

A Systematic Density Functional Study of Molecular Oxygen Adsorption and Dissociation on the (001) Surface of Group IV−VI Transition Metal Carbides

The Journal of Physical Chemistry C ◽

10.1021/jp0754987 ◽

2007 ◽

Vol 111 (45) ◽

pp. 16982-16989 ◽

Cited By ~ 53

Author(s):

F. Viñes ◽

C. Sousa ◽

F. Illas ◽

P. Liu ◽

J. A. Rodriguez

Keyword(s):

Transition Metal ◽

Molecular Oxygen ◽

Density Functional ◽

Oxygen Adsorption ◽

Group Iv ◽

Functional Study ◽

Metal Carbides ◽

Transition Metal Carbides ◽

Adsorption And Dissociation

Density-Functional Study of the Equilibrium Structures, Vibrational Spectra, and Energetics of CH3OBr and CH3BrO

The Journal of Physical Chemistry A ◽

10.1021/jp983216k ◽

1998 ◽

Vol 102 (48) ◽

pp. 9970-9974 ◽

Cited By ~ 9

Author(s):

Sujata Guha ◽

Joseph S. Francisco

Keyword(s):

Vibrational Spectra ◽

Density Functional ◽

Functional Study ◽

Equilibrium Structures

Density Functional Study of the Adsorption of Atomic Oxygen on the (001) Surface of Early Transition-Metal Carbides

The Journal of Physical Chemistry C ◽

10.1021/jp065126i ◽

2006 ◽

Vol 111 (3) ◽

pp. 1307-1314 ◽

Cited By ~ 56

Author(s):

F. Viñes ◽

C. Sousa ◽

F. Illas ◽

P. Liu ◽

J. A. Rodriguez

Keyword(s):

Transition Metal ◽

Density Functional ◽

Atomic Oxygen ◽

Functional Study ◽

Metal Carbides ◽

Early Transition Metal ◽

Transition Metal Carbides ◽

Early Transition