On the performance of DFT/MRCI Hamiltonians for electronic excitations in transition metal complexes: The role of the damping function

Adrian Heil; Martin Kleinschmidt; Christel M. Marian

doi:10.1063/1.5050476

On the performance of DFT/MRCI Hamiltonians for electronic excitations in transition metal complexes: The role of the damping function

The Journal of Chemical Physics ◽

10.1063/1.5050476 ◽

2018 ◽

Vol 149 (16) ◽

pp. 164106 ◽

Cited By ~ 17

Author(s):

Adrian Heil ◽

Martin Kleinschmidt ◽

Christel M. Marian

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Electronic Excitations ◽

Damping Function

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Erratum: “On the performance of DFT/MRCI Hamiltonians for electronic excitations in transition metal complexes: The role of the damping function” [J. Chem. Phys. 149, 164106 (2018)]

The Journal of Chemical Physics ◽

10.1063/1.5109649 ◽

2019 ◽

Vol 150 (21) ◽

pp. 219903

Author(s):

Adrian Heil ◽

Martin Kleinschmidt ◽

Christel M. Marian

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Chem Phys ◽

Electronic Excitations ◽

Damping Function

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How Important is Metal-Carbon Back-Bonding for the Stability of Fullerene-Transition Metal Complexes? Role of Cage Sizes, Encapsulated Ions and Metal Ligands

Fullerenes and Relative Materials - Properties and Applications ◽

10.5772/intechopen.70068 ◽

2018 ◽

Cited By ~ 1

Author(s):

Ming-Chung Yang ◽

Ming-Der Su

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Metal Ligands ◽

Back Bonding ◽

The Stability

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Reversible activation of covalent molecules by transition-metal complexes. The role of the covalent molecule

Accounts of Chemical Research ◽

10.1021/ar50011a003 ◽

1968 ◽

Vol 1 (11) ◽

pp. 335-344 ◽

Cited By ~ 310

Author(s):

Lauri Vaska

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes

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Oxidation of phenols by molecular oxygen catalysed by transition metal complexes. Comparison between the activity of various cobalt and manganese complexes and the role of peroxy intermediates

Journal of the Chemical Society Perkin Transactions 1 ◽

10.1039/p19840001971 ◽

1984 ◽

pp. 1971-1979 ◽

Cited By ~ 45

Author(s):

Maryvonne Frostin-Rio ◽

Danièle Pujol ◽

Claude Bied-Charreton ◽

Martine Perrée-Fauvet ◽

Alain Gaudemer

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Molecular Oxygen ◽

Transition Metal Complexes ◽

Manganese Complexes ◽

Oxidation Of Phenols

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Role of spin change in the stereomobile reactions of strong-field d6 transition-metal complexes

Inorganic Chemistry ◽

10.1021/ic50225a018 ◽

1981 ◽

Vol 20 (11) ◽

pp. 3673-3677 ◽

Cited By ~ 25

Author(s):

L. G. Vanquickenborne ◽

K. Pierloot

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Strong Field

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Spin-forbidden electronic excitations in transition metal complexes

Coordination Chemistry Reviews ◽

10.1016/s0010-8545(00)80030-2 ◽

1972 ◽

Vol 8 (3) ◽

pp. 241-259 ◽

Cited By ~ 28

Author(s):

Lawrence L. Lohr

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Electronic Excitations

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ChemInform Abstract: OXIDATION OF PHENOLS BY MOLECULAR OXYGEN CATALYZED BY TRANSITION METAL COMPLEXES. COMPARISON BETWEEN THE ACTIVITY OF VARIOUS COBALT AND MANGANESE COMPLEXES AND THE ROLE OF PEROXY INTERMEDIATES

Chemischer Informationsdienst ◽

10.1002/chin.198452096 ◽

1984 ◽

Vol 15 (52) ◽

Author(s):

M. FROSTIN-RIO ◽

D. PUJOL ◽

C. BIED-CHARRETON ◽

M. PERREE-FAUVET ◽

A. GAUDEMER

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Molecular Oxygen ◽

Transition Metal Complexes ◽

Manganese Complexes ◽

Oxidation Of Phenols

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The role of electronic delocalization in transition metal complexes from the electron localization function and the quantum theory of atoms in molecules viewpoints

Coordination Chemistry Reviews ◽

10.1016/j.ccr.2008.10.003 ◽

2009 ◽

Vol 253 (5-6) ◽

pp. 647-665 ◽

Cited By ~ 104

Author(s):

Eduard Matito ◽

Miquel Solà

Keyword(s):

Quantum Theory ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Atoms In Molecules ◽

Electron Localization Function ◽

Electron Localization ◽

Localization Function ◽

Electronic Delocalization

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Exploring the role of pendant amines in transition metal complexes for the reduction of N2 to hydrazine and ammonia

Coordination Chemistry Reviews ◽

10.1016/j.ccr.2016.07.005 ◽

2017 ◽

Vol 334 ◽

pp. 67-83 ◽

Cited By ~ 25

Author(s):

Papri Bhattacharya ◽

Demyan E. Prokopchuk ◽

Michael T. Mock

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes

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The role of transition metal complexes in dye sensitized solar devices

Coordination Chemistry Reviews ◽

10.1016/j.ccr.2012.09.008 ◽

2013 ◽

Vol 257 (9-10) ◽

pp. 1472-1492 ◽

Cited By ~ 105

Author(s):

C.A. Bignozzi ◽

R. Argazzi ◽

R. Boaretto ◽

E. Busatto ◽

S. Carli ◽

...

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Dye Sensitized

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