Spin and charge distribution in iron porphyrin models: A coupled cluster and density-functional study

Mikael P. Johansson; Dage Sundholm

doi:10.1063/1.1640343

Spin and charge distribution in iron porphyrin models: A coupled cluster and density-functional study

The Journal of Chemical Physics ◽

10.1063/1.1640343 ◽

2004 ◽

Vol 120 (7) ◽

pp. 3229-3236 ◽

Cited By ~ 29

Author(s):

Mikael P. Johansson ◽

Dage Sundholm

Keyword(s):

Charge Distribution ◽

Density Functional ◽

Functional Study ◽

Coupled Cluster ◽

Iron Porphyrin ◽

Density Functional Study

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The Quest for Ring Opening of Oxaphosphirane Complexes: A Coupled-Cluster and Density Functional Study of CH3PO Isomers and Their Cr(CO)5Complexes

Chemistry - A European Journal ◽

10.1002/chem.200801494 ◽

2009 ◽

Vol 15 (11) ◽

pp. 2594-2601 ◽

Cited By ~ 33

Author(s):

Oliver Krahe ◽

Frank Neese ◽

Rainer Streubel

Keyword(s):

Ring Opening ◽

Density Functional ◽

Functional Study ◽

Coupled Cluster ◽

Density Functional Study

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Equilibrium Geometries and Electronic Structure of Iron−Porphyrin Complexes: A Density Functional Study

The Journal of Physical Chemistry A ◽

10.1021/jp9722115 ◽

1997 ◽

Vol 101 (47) ◽

pp. 8914-8925 ◽

Cited By ~ 236

Author(s):

Carme Rovira ◽

Karel Kunc ◽

Jürg Hutter ◽

Pietro Ballone ◽

Michele Parrinello

Keyword(s):

Electronic Structure ◽

Density Functional ◽

Functional Study ◽

Iron Porphyrin ◽

Density Functional Study ◽

Iron Porphyrin Complexes ◽

Equilibrium Geometries

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Oxygen binding to iron-porphyrin: A density functional study using both LSD and LSD+GC schemes

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(1998)70:2<387::aid-qua16>3.0.co;2-9 ◽

1998 ◽

Vol 70 (2) ◽

pp. 387-394 ◽

Cited By ~ 14

Author(s):

Carme Rovira ◽

Michele Parrinello

Keyword(s):

Density Functional ◽

Functional Study ◽

Iron Porphyrin ◽

Oxygen Binding ◽

Density Functional Study

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A density functional study of iron-porphyrin complexes

Chemical Physics Letters ◽

10.1016/s0009-2614(97)00492-2 ◽

1997 ◽

Vol 271 (4-6) ◽

pp. 247-250 ◽

Cited By ~ 49

Author(s):

Carme Rovira ◽

Pietro Ballone ◽

Michele Parrinello

Keyword(s):

Density Functional ◽

Functional Study ◽

Iron Porphyrin ◽

Density Functional Study ◽

Iron Porphyrin Complexes

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A gradient-corrected density functional study of structure, harmonic vibrational frequencies and charge distribution of benzenesulfonate anion on the ground-state potential energy surface

Journal of Molecular Structure ◽

10.1016/s0022-2860(00)00619-0 ◽

2000 ◽

Vol 555 (1-3) ◽

pp. 341-349 ◽

Cited By ~ 11

Author(s):

Lj. Pejov ◽

M. Ristova ◽

B. Šoptrajanov

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Charge Distribution ◽

Ground State ◽

Density Functional ◽

Energy Surface ◽

Vibrational Frequencies ◽

Functional Study ◽

Density Functional Study ◽

State Potential

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Electron affinity of the monobromomethyl radical and vibrational spectrum of its anion: a combined coupled-cluster and density functional study

Chemical Physics Letters ◽

10.1016/s0009-2614(01)00908-3 ◽

2001 ◽

Vol 345 (5-6) ◽

pp. 497-504 ◽

Cited By ~ 1

Author(s):

Jerzy Moc ◽

Jaroslaw Panek

Keyword(s):

Vibrational Spectrum ◽

Electron Affinity ◽

Density Functional ◽

Functional Study ◽

Coupled Cluster ◽

Density Functional Study

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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

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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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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

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Electronic structure of oxide, peroxide, and superoxide clusters of the 3d elements: A comparative density functional study

The Journal of Chemical Physics ◽

10.1063/1.2831583 ◽

2008 ◽

Vol 128 (9) ◽

pp. 094307 ◽

Cited By ~ 51

Author(s):

Ellie L. Uzunova ◽

Hans Mikosch ◽

Georgi St. Nikolov

Keyword(s):

Electronic Structure ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

3D Elements

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