Density Functional Study of Ammonia Activation by Late First-Row Transition Metal Cations

Maria del Carmen Michelini; Nino Russo; Emilia Sicilia

doi:10.1021/ic049696d

Density Functional Study of Ammonia Activation by Late First-Row Transition Metal Cations

Inorganic Chemistry ◽

10.1021/ic049696d ◽

2004 ◽

Vol 43 (16) ◽

pp. 4944-4952 ◽

Cited By ~ 24

Author(s):

Maria del Carmen Michelini ◽

Nino Russo ◽

Emilia Sicilia

Keyword(s):

Transition Metal ◽

Density Functional ◽

Metal Cations ◽

Functional Study ◽

Transition Metal Cations ◽

Density Functional Study

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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

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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 ◽

Density Functional Study ◽

Single Walled Carbon ◽

Walled Carbon Nanotubes

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Complexation of Trivalent Metal Cations to Mannuronate Type Alginate Models from a Density Functional Study

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.6b00472 ◽

2016 ◽

Vol 120 (15) ◽

pp. 3615-3623 ◽

Cited By ~ 12

Author(s):

Chemseddine Menakbi ◽

Francoise Quignard ◽

Tzonka Mineva

Keyword(s):

Density Functional ◽

Metal Cations ◽

Functional Study ◽

Trivalent Metal ◽

Density Functional Study

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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 ◽

Density Functional Study ◽

Metal Atoms ◽

Transition Metal Atoms

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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 ◽

Density Functional Study

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Benchmarking approximate density functional theory. I.s/d excitation energies in 3d transition metal cations

Journal of Computational Chemistry ◽

10.1002/jcc.20279 ◽

2005 ◽

Vol 26 (14) ◽

pp. 1505-1518 ◽

Cited By ~ 44

Author(s):

Max C. Holthausen

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Density Functional ◽

Metal Cations ◽

Excitation Energies ◽

Transition Metal Cations ◽

Functional Theory

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Benchmarking approximate density functional theory for s/d excitation energies in 3d transition metal cations

Journal of Computational Chemistry ◽

10.1002/jcc.20717 ◽

2007 ◽

Vol 29 (2) ◽

pp. 185-189 ◽

Cited By ~ 52

Author(s):

Nathan E. Schultz ◽

Yan Zhao ◽

Donald G. Truhlar

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Density Functional ◽

Metal Cations ◽

Excitation Energies ◽

Transition Metal Cations ◽

Functional Theory

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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 ◽

Density Functional Study ◽

Transition Metal Carbides ◽

The Stability

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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 ◽

Density Functional Study

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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 ◽

Density Functional Study ◽

Transition Metal Carbides ◽

Adsorption And Dissociation

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