Density Functional Theory in Transition-Metal Chemistry:  Relative Energies of Low-Lying States of Iron Compounds and the Effect of Spatial Symmetry Breaking

Transition Metal ◽

Symmetry Breaking ◽

Density Functional ◽

Iron Compounds ◽

Functional Theory ◽

Metal Chemistry ◽

Spatial Symmetry

ChemInform Abstract: Density Functional Theory for Transition Metal Chemistry: The Case of a Water-Splitting Ruthenium Cluster

ChemInform ◽

10.1002/chin.201223207 ◽

2012 ◽

Vol 43 (23) ◽

pp. no-no

Author(s):

Maren Podewitz ◽

Thomas Weymuth ◽

Markus Reiher

Keyword(s):

Transition Metal ◽

Water Splitting ◽

Density Functional ◽

Functional Theory ◽

Ruthenium Cluster ◽

ChemInform Abstract: Density-Functional Theory as a Practical Tool in Studies of Transition Metal Chemistry and Catalysis

ChemInform ◽

10.1002/chin.199901313 ◽

2010 ◽

Vol 30 (1) ◽

pp. no-no

Author(s):

T. ZIEGLER

Keyword(s):

Transition Metal ◽

Density Functional ◽

Functional Theory ◽

Metal Chemistry ◽

Practical Tool

ChemInform Abstract: Density Functional Theory for Transition Metals and Transition Metal Chemistry

ChemInform ◽

10.1002/chin.201008219 ◽

2010 ◽

Vol 41 (8) ◽

Author(s):

Christopher J. Cramer ◽

Donald G. Truhlar

Keyword(s):

Transition Metal ◽

Transition Metals ◽

Density Functional ◽

Functional Theory ◽

On the accuracy of density functional theory in transition metal chemistry

Annual Reports Section C (Physical Chemistry) ◽

10.1039/b419105f ◽

2006 ◽

Vol 102 ◽

pp. 203 ◽

Cited By ~ 212

Author(s):

Jeremy N. Harvey

Keyword(s):

Transition Metal ◽

Density Functional ◽

Functional Theory ◽

Density Functional Theory in Transition-Metal Chemistry: A Self-Consistent HubbardUApproach

Physical Review Letters ◽

10.1103/physrevlett.97.103001 ◽

2006 ◽

Vol 97 (10) ◽

Cited By ~ 367

Author(s):

Heather J. Kulik ◽

Matteo Cococcioni ◽

Damian A. Scherlis ◽

Nicola Marzari

Keyword(s):

Transition Metal ◽

Density Functional ◽

Functional Theory ◽

Metal Chemistry ◽

Self Consistent

Density functional theory for transition metals and transition metal chemistry

Physical Chemistry Chemical Physics ◽

10.1039/b907148b ◽

2009 ◽

Vol 11 (46) ◽

pp. 10757 ◽

Cited By ~ 1094

Author(s):

Christopher J. Cramer ◽

Donald G. Truhlar

Keyword(s):

Transition Metal ◽

Transition Metals ◽

Density Functional ◽

Functional Theory ◽

Stannaborate Transition Metal Chemistry: Ligand Properties, Reactivity, and Density Functional Theory Calculations of Platinum and Palladium Complexes

Chemistry - A European Journal ◽

10.1002/1521-3765(20010716)7:14<3025::aid-chem3025>3.0.co;2-5 ◽

2001 ◽

Vol 7 (14) ◽

pp. 3025-3032 ◽

Cited By ~ 20

Author(s):

Thiemo Marx ◽

Lars Wesemann ◽

Stefanie Dehnen ◽

Ingo Pantenburg

Keyword(s):

Transition Metal ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Palladium Complexes ◽

Functional Theory ◽

Metal Chemistry ◽

Platinum And Palladium Complexes

Density Functional Theory for Transition Metal Chemistry: The Case of a Water-Splitting Ruthenium Cluster

Modeling of Molecular Properties ◽

10.1002/9783527636402.ch10 ◽

2011 ◽

pp. 137-163 ◽

Cited By ~ 2

Author(s):

Maren Podewitz ◽

Thomas Weymuth ◽

Markus Reiher

Keyword(s):

Transition Metal ◽

Water Splitting ◽

Density Functional ◽

Functional Theory ◽

Ruthenium Cluster ◽

Density functional theory of transition metal phthalocyanines, II: electronic structure of MnPc and FePc—symmetry and symmetry breaking

Applied Physics A ◽

10.1007/s00339-008-5005-1 ◽

2008 ◽

Vol 95 (1) ◽

pp. 165-172 ◽

Cited By ~ 88

Author(s):

Noa Marom ◽

Leeor Kronik

Keyword(s):

Electronic Structure ◽

Transition Metal ◽

Symmetry Breaking ◽

Density Functional ◽

Functional Theory ◽

Metal Phthalocyanines

Is density functional theory free of spatial symmetry breaking? The case of the linear carbon radical cations: C3+, C5+, C7+, and C9+

Chemical Physics Letters ◽

10.1016/s0009-2614(02)01236-8 ◽

2002 ◽

Vol 363 (5-6) ◽

pp. 486-491 ◽

Cited By ~ 10

Author(s):

Galina Orlova ◽

John D Goddard

Keyword(s):

Symmetry Breaking ◽

Density Functional ◽

Radical Cations ◽

Functional Theory ◽

Spatial Symmetry