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Performance of DFT in modeling electronic and structural properties of cobalamins

Journal of computational chemistry, 2006-09, Vol.27 (12), p.1429-1437

2006

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Reductive Cleavage Mechanism of Methylcobalamin: Elementary Steps of Co−C Bond Breaking

The journal of physical chemistry. B, 2007-07, Vol.111 (26), p.7638-7645

2007

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DFT Study of Co−C Bond Cleavage in the Neutral and One-Electron-Reduced Alkyl−Cobalt(III) Phthalocyanines

The journal of physical chemistry. B, 2008-03, Vol.112 (10), p.3177-3183

2008

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Trends in Aqueous Hydration Across the 4f Period Assessed by Reliable Computational Methods

Inorganic chemistry, 2010-09, Vol.49 (17), p.7808-7817

2010

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Reversed-phase high-performance liquid chromatography method with coulometric electrochemical and ultraviolet detection for the quantification of vitamins B 1 (thiamine), B 6 (pyridoxamine, pyridoxal and pyridoxine) and B 12 in animal and plant foods

Journal of Chromatography A, 2007-11, Vol.1173 (1), p.71-80

2007

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ForceFit: A code to fit classical force fields to quantum mechanical potential energy surfaces

Journal of computational chemistry, 2010-09, Vol.31 (12), p.2307-2316

2010

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Reversed-phase high-performance liquid chromatography method with coulometric electrochemical and ultraviolet detection for the quantification of vitamins B1 (thiamine), B6 (pyridoxamine, pyridoxal and pyridoxine) and B12 in animal and plant foods

Journal of Chromatography A, 2007-11, Vol.1173 (1-2), p.71-80

2007

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Electronic Structure of One-Electron-Oxidized Form of the Methylcobalamin Cofactor: Spin Density Distribution and Pseudo-Jahn–Teller Effect

Inorganic chemistry, 2013-02, Vol.52 (4), p.1762-1771

2013

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Axial Bonding in Alkylcobalamins: DFT Analysis of the Inverse Versus Normal Trans Influence

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-10, Vol.113 (43), p.11604-11612

2009

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Detection of B6 Vitamers in Grain Products: Experimental and Computational Studies

Food analytical methods, 2018-03, Vol.11 (3), p.725-732

2018

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Trends in Ln(III) Sorption to Quartz Assessed by Molecular Dynamics Simulations and Laser Induced Flourescence Studies

Journal of physical chemistry. C, 2011-11, Vol.115 (43)

2011

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Trends in Ln(III) Sorption to Quartz Assessed by Molecular Dynamics Simulations and Laser-Induced Fluorescence Studies

Journal of physical chemistry. C, 2011-11, Vol.115 (43), p.21120-21127

2011

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The surface structure of α-uranophane and its interaction with Eu(III) – An integrated computational and fluorescence spectroscopy study

Geochimica et cosmochimica acta, 2013-02, Vol.103, p.184-196

2013

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Reversed-phase high-performance liquid chromatography method with coulometric electrochemical and ultraviolet detection for the quantification of vitamins B(1) (thiamine), B(6) (pyridoxamine, pyridoxal and pyridoxine) and B(12) in animal and plant foods

Journal of chromatography. A, 2007-11, Vol.1173 (1-2), p.71-80

2007

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Resonance Raman enhancement of Fe IV O stretch in high-valent iron porphyrins: An insight from TD-DFT calculations

Journal of inorganic biochemistry, 2006-04, Vol.100 (4), p.744-750

2006

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Molecular orbital analysis of anomalous trans effect in cobalamins

Chemical physics letters, 2005-07, Vol.410 (4), p.410-416

2005

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Resonance Raman enhancement of FeIVO stretch in high-valent iron porphyrins: An insight from TD-DFT calculations

Journal of inorganic biochemistry, 2006-04, Vol.100 (4), p.744-750

2006

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Resonance Raman enhancement of FeIV=O stretch in high-valent iron porphyrins: an insight from TD-DFT calculations

Journal of inorganic biochemistry, 2006-04, Vol.100 (4), p.744-750

2006

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DFT analysis of structural and electronic properties of cobalt corrinoids

Kuta, Jadwiga

2008

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Performance of DFT in modeling electronic and structural properties of cobalamins

Reductive Cleavage Mechanism of Methylcobalamin: Elementary Steps of Co−C Bond Breaking

DFT Study of Co−C Bond Cleavage in the Neutral and One-Electron-Reduced Alkyl−Cobalt(III) Phthalocyanines

Trends in Aqueous Hydration Across the 4f Period Assessed by Reliable Computational Methods

Reversed-phase high-performance liquid chromatography method with coulometric electrochemical and ultraviolet detection for the quantification of vitamins B 1 (thiamine), B 6 (pyridoxamine, pyridoxal and pyridoxine) and B 12 in animal and plant foods

ForceFit: A code to fit classical force fields to quantum mechanical potential energy surfaces

Reversed-phase high-performance liquid chromatography method with coulometric electrochemical and ultraviolet detection for the quantification of vitamins B1 (thiamine), B6 (pyridoxamine, pyridoxal and pyridoxine) and B12 in animal and plant foods

Electronic Structure of One-Electron-Oxidized Form of the Methylcobalamin Cofactor: Spin Density Distribution and Pseudo-Jahn–Teller Effect

Axial Bonding in Alkylcobalamins: DFT Analysis of the Inverse Versus Normal Trans Influence

Detection of B6 Vitamers in Grain Products: Experimental and Computational Studies

Trends in Ln(III) Sorption to Quartz Assessed by Molecular Dynamics Simulations and Laser Induced Flourescence Studies

Trends in Ln(III) Sorption to Quartz Assessed by Molecular Dynamics Simulations and Laser-Induced Fluorescence Studies

The surface structure of α-uranophane and its interaction with Eu(III) – An integrated computational and fluorescence spectroscopy study

Reversed-phase high-performance liquid chromatography method with coulometric electrochemical and ultraviolet detection for the quantification of vitamins B(1) (thiamine), B(6) (pyridoxamine, pyridoxal and pyridoxine) and B(12) in animal and plant foods

Resonance Raman enhancement of Fe IV O stretch in high-valent iron porphyrins: An insight from TD-DFT calculations

Molecular orbital analysis of anomalous trans effect in cobalamins

Resonance Raman enhancement of FeIVO stretch in high-valent iron porphyrins: An insight from TD-DFT calculations

Resonance Raman enhancement of FeIV=O stretch in high-valent iron porphyrins: an insight from TD-DFT calculations

DFT analysis of structural and electronic properties of cobalt corrinoids

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