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Accurate Computed Enthalpies of Spin Crossover in Iron and Cobalt Complexes

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-09, Vol.113 (37), p.10033-10039

2009

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How the Co−C Bond Is Cleaved in Coenzyme B12 Enzymes: A Theoretical Study

Journal of the American Chemical Society, 2005-06, Vol.127 (25), p.9117-9128

2005

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Theoretical Prediction of the Co−C Bond Strength in Cobalamins

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2003-09, Vol.107 (38), p.7539-7545

2003

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Bioinorganic Chemistry Modeled with the TPSSh Density Functional

Inorganic chemistry, 2008-11, Vol.47 (22), p.10357-10365

Jensen, Kasper P

2008

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Electronic Structure of Cob(I)alamin: The Story of an Unusual Nucleophile

The journal of physical chemistry. B, 2005-05, Vol.109 (20), p.10505-10512

Jensen, Kasper P

2005

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Peroxo-Type Intermediates in Class I Ribonucleotide Reductase and Related Binuclear Non-Heme Iron Enzymes

Journal of the American Chemical Society, 2009-09, Vol.131 (34), p.12155-12171

2009

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Halide, Ammonium, and Alkali Metal Ion Parameters for Modeling Aqueous Solutions

Journal of chemical theory and computation, 2006-11, Vol.2 (6), p.1499-1509

2006

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The role of axial ligands for the structure and function of chlorophylls

Journal of biological inorganic chemistry, 2007-01, Vol.12 (1), p.49-61

2007

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Performance of density functionals for first row transition metal systems

The Journal of chemical physics, 2007-01, Vol.126 (1), p.014103-014103-14

2007

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Conversion of Homocysteine to Methionine by Methionine Synthase: A Density Functional Study

Journal of the American Chemical Society, 2003-11, Vol.125 (46), p.13970-13971

2003

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Metal−Ligand Bonds of Second- and Third-Row d-Block Metals Characterized by Density Functional Theory

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-09, Vol.113 (37), p.10133-10141

Jensen, Kasper P

2009

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Improved Interaction Potentials for Charged Residues in Proteins

The journal of physical chemistry. B, 2008-02, Vol.112 (6), p.1820-1827

Jensen, Kasper P

2008

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Characterization of Sodium Stibogluconate by Online Liquid Separation Cell Technology Monitored by ICPMS and ESMS and Computational Chemistry

Analytical chemistry (Washington), 2008-08, Vol.80 (15), p.5993-6000

2008

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Accurate Computation of Reduction Potentials of 4Fe−4S Clusters Indicates a Carboxylate Shift in Pyrococcus furiosus Ferredoxin

Inorganic chemistry, 2007-10, Vol.46 (21), p.8710-8716

2007

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Computational studies of modified [Fe 3S 4] clusters: Why iron is optimal

Journal of inorganic biochemistry, 2008, Vol.102 (1), p.87-100

Jensen, Kasper P.

2008

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The building blocks of metallothioneins: heterometallic Zn(2+) and Cd(2+) clusters from first-principles calculations

Dalton transactions : an international journal of inorganic chemistry, 2010-10, Vol.39 (40), p.9684-9695

2010

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O2-binding to heme: electronic structure and spectrum of oxyheme, studied by multiconfigurational methods

Journal of inorganic biochemistry, 2005-01, Vol.99 (1), p.45-54

2005

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The building blocks of metallothioneins: heterometallic Zn2+ and Cd2+ clusters from first-principles calculations

Dalton transactions : an international journal of inorganic chemistry, 2010-01, Vol.39 (40), p.9684-9695

2010

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The allyl radical revisited: a theoretical study of the electronic spectrum

Chemical physics letters, 2003, Vol.380 (5), p.689-698

2003

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The reaction mechanism of iron and manganese superoxide dismutases studied by theoretical calculations

Journal of computational chemistry, 2006-09, Vol.27 (12), p.1398-1414

2006

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Comparison of the Chemical Properties of Iron and Cobalt Porphyrins and Corrins

Chembiochem : a European journal of chemical biology, 2003-05, Vol.4 (5), p.413-424

2003

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Iron–sulfur clusters: Why iron?

Journal of inorganic biochemistry, 2006-08, Vol.100 (8), p.1436-1439

Jensen, Kasper P.

2006

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Computational Chemistry of Modified [MFe3S4] and [M2Fe2S4] Clusters: Assessment of Trends in Electronic Structure and Properties

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-12, Vol.112 (50), p.12829-12841

2008

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Experimentally calibrated computational chemistry of tryptophan hydroxylase: trans influence, hydrogen-bonding, and 18-electron rule govern O2-activation

Journal of inorganic biochemistry, 2010-02, Vol.104 (2), p.136-145

2010

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Cobalamins uncovered by modern electronic structure calculations

Coordination chemistry reviews, 2009-03, Vol.253 (5), p.769-778

2009

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Accurate Computed Enthalpies of Spin Crossover in Iron and Cobalt Complexes

How the Co−C Bond Is Cleaved in Coenzyme B12 Enzymes: A Theoretical Study

Theoretical Prediction of the Co−C Bond Strength in Cobalamins

Bioinorganic Chemistry Modeled with the TPSSh Density Functional

Electronic Structure of Cob(I)alamin: The Story of an Unusual Nucleophile

Peroxo-Type Intermediates in Class I Ribonucleotide Reductase and Related Binuclear Non-Heme Iron Enzymes

Halide, Ammonium, and Alkali Metal Ion Parameters for Modeling Aqueous Solutions

The role of axial ligands for the structure and function of chlorophylls

Performance of density functionals for first row transition metal systems

Conversion of Homocysteine to Methionine by Methionine Synthase: A Density Functional Study

Metal−Ligand Bonds of Second- and Third-Row d-Block Metals Characterized by Density Functional Theory

Improved Interaction Potentials for Charged Residues in Proteins

Characterization of Sodium Stibogluconate by Online Liquid Separation Cell Technology Monitored by ICPMS and ESMS and Computational Chemistry

Accurate Computation of Reduction Potentials of 4Fe−4S Clusters Indicates a Carboxylate Shift in Pyrococcus furiosus Ferredoxin

Computational studies of modified [Fe 3S 4] clusters: Why iron is optimal

The building blocks of metallothioneins: heterometallic Zn(2+) and Cd(2+) clusters from first-principles calculations

O2-binding to heme: electronic structure and spectrum of oxyheme, studied by multiconfigurational methods

The building blocks of metallothioneins: heterometallic Zn2+ and Cd2+ clusters from first-principles calculations

The allyl radical revisited: a theoretical study of the electronic spectrum

The reaction mechanism of iron and manganese superoxide dismutases studied by theoretical calculations

Comparison of the Chemical Properties of Iron and Cobalt Porphyrins and Corrins

Iron–sulfur clusters: Why iron?

Computational Chemistry of Modified [MFe3S4] and [M2Fe2S4] Clusters: Assessment of Trends in Electronic Structure and Properties

Experimentally calibrated computational chemistry of tryptophan hydroxylase: trans influence, hydrogen-bonding, and 18-electron rule govern O2-activation

Cobalamins uncovered by modern electronic structure calculations

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