The Flexibility of Carboxylate Ligands in Methane Monooxygenase and Ribonucleotide Reductase: A Density Functional Study

The Journal of Physical Chemistry B ◽

10.1021/jp003692m ◽

2001 ◽

Vol 105 (1) ◽

pp. 322-327 ◽

Author(s):

Maricel Torrent ◽

Djamaladdin G. Musaev ◽

Keiji Morokuma

Keyword(s):

Ribonucleotide Reductase ◽

Density Functional ◽

Methane Monooxygenase ◽

Functional Study ◽

Carboxylate Ligands ◽

Density Functional Study

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Density Functional Study of a μ-1,1-Carboxylate Bridged Fe(III)−O−Fe(IV) Model Complex. 2. Comparison with Ribonucleotide Reductase Intermediate X

Inorganic Chemistry ◽

10.1021/ic0206443 ◽

2004 ◽

Vol 43 (2) ◽

pp. 613-621 ◽

Author(s):

Wen-Ge Han ◽

Timothy Lovell ◽

Tiqing Liu ◽

Louis Noodleman

Keyword(s):

Ribonucleotide Reductase ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Model Complex ◽

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A Density Functional Study of the Completion of the Methane Monooxygenase Catalytic Cycle. Methanol Complex to MMOH Resting State

The Journal of Physical Chemistry B ◽

10.1021/jp010573d ◽

2001 ◽

Vol 105 (35) ◽

pp. 8452-8460 ◽

Author(s):

Harold Basch ◽

Djamaladdin G. Musaev ◽

Keiji Morokuma

Keyword(s):

Resting State ◽

Density Functional ◽

Methane Monooxygenase ◽

Catalytic Cycle ◽

Functional Study ◽

Density Functional Study

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Mechanism of the Methane → Methanol Conversion Reaction Catalyzed by Methane Monooxygenase: A Density Functional Study

Journal of the American Chemical Society ◽

10.1021/ja9906296 ◽

1999 ◽

Vol 121 (31) ◽

pp. 7249-7256 ◽

Author(s):

Harold Basch ◽

Koichi Mogi ◽

Djamaladdin G. Musaev ◽

Keiji Morokuma

Keyword(s):

Density Functional ◽

Methane Monooxygenase ◽

Methanol Conversion ◽

Functional Study ◽

Conversion Reaction ◽

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 ◽

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 ◽

Author(s):

Ellie L. Uzunova ◽

Hans Mikosch ◽

Georgi St. Nikolov

Keyword(s):

Electronic Structure ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

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Density functional study of non-isothermal hard sphere fluids

Molecular Physics ◽

10.1080/00268976.2021.1875077 ◽

2021 ◽

pp. e1875077

Author(s):

Wenhan Jia ◽

Isamu Kusaka

Keyword(s):

Hard Sphere ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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Charge transport properties in functionalized triphenylene and coronene derivatives: a density functional study using different functionals

Molecular Crystals and Liquid Crystals ◽

10.1080/15421406.2020.1870201 ◽

2021 ◽

pp. 1-15

Author(s):

Ziran Chen ◽

Yujin Zhang ◽

Yuan Li ◽

Wenhao Yu

Keyword(s):

Charge Transport ◽

Transport Properties ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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Density Functional Study of Metal-to-Ligand Charge Transfer and Hole-Hopping in Ruthenium(II) Complexes with Alkyl-Substituted Bipyridine Ligands

ACS Omega ◽

10.1021/acsomega.0c01199 ◽

2020 ◽

Author(s):

Salmahaminati ◽

Minori Abe ◽

Indra Purnama ◽

Jacob Yan Mulyana ◽

Masahiko Hada

Keyword(s):

Charge Transfer ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Ligand Charge Transfer

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