Jadwiga Kuta : rechercher sur Z-Library

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1

Performance of DFT in modeling electronic and structural properties of cobalamins

Jadwiga Kuta, Seguei Patchkovskii, Marek Z. Zgierski, Pawel M. Kozlowski

Journal:

Journal of Computational Chemistry

Année:

2006

Langue:

english

Fichier:

PDF, 497 KB

english, 2006

2

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

Benjamin Waldher, Jadwiga Kuta, Samuel Chen, Neil Henson, Aurora E. Clark

Journal:

Journal of Computational Chemistry

Année:

2010

Langue:

english

Fichier:

PDF, 610 KB

english, 2010

3

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

Anna Lebiedzińska, Marcin Leszek Marszałł, Jadwiga Kuta, Piotr Szefer

Journal:

Journal of Chromatography A

Année:

2007

Langue:

english

Fichier:

PDF, 544 KB

english, 2007

4

Molecular orbital analysis of anomalous trans effect in cobalamins

Tadeusz Andruniow, Jadwiga Kuta, Marek Z. Zgierski, Pawel M. Kozlowski

Journal:

Chemical Physics Letters

Année:

2005

Langue:

english

Fichier:

PDF, 441 KB

english, 2005

5

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

Pawel M. Kozlowski, Jadwiga Kuta, Takehiro Ohta, Teizo Kitagawa

Journal:

Journal of Inorganic Biochemistry

Année:

2006

Langue:

english

Fichier:

PDF, 451 KB

english, 2006

6

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

Kuta, Jadwiga, Wang, Zheming, Wisuri, Katy, Wander, Matthew C.F., Wall, Nathalie A., Clark, Aurora E.

Journal:

Geochimica et Cosmochimica Acta

Année:

2013

Langue:

english

Fichier:

PDF, 1.07 MB

english, 2013

7

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

Kuta, Jadwiga, Wander, Matthew C. F., Wang, Zheming, Jiang, Siduo, Wall, Nathalie A., Clark, Aurora E.

Journal:

The Journal of Physical Chemistry C

Année:

2011

Langue:

english

Fichier:

PDF, 1.49 MB

english, 2011

8

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

Kuta, Jadwiga, Clark, Aurora E.

Journal:

Inorganic Chemistry

Année:

2010

Langue:

english

Fichier:

PDF, 2.44 MB

english, 2010

9

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

Kumar, Neeraj, Kuta, Jadwiga, Galezowski, Wlodzimierz, Kozlowski, Pawel M.

Journal:

Inorganic Chemistry

Année:

2013

Langue:

english

Fichier:

PDF, 2.58 MB

english, 2013

10

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

Galezowski, Wlodzimierz, Kuta, Jadwiga, Kozlowski, Pawel M.

Journal:

Journal of Physical Chemistry B

Année:

2008

Langue:

english

Fichier:

PDF, 173 KB

english, 2008

11

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

Kozlowski, Pawel M., Kuta, Jadwiga, Galezowski, Wlodzimierz

Journal:

Journal of Physical Chemistry B

Année:

2007

Langue:

english

Fichier:

PDF, 172 KB

english, 2007

12

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

Kuta, Jadwiga, Wuerges, Jochen, Randaccio, Lucio, Kozlowski, Pawel M.

Journal:

Journal of Physical Chemistry A

Année:

2009

Langue:

english

Fichier:

PDF, 2.21 MB

english, 2009

13

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

Lebiedzińska, Anna, Marszałł, Marcin L., Grembecka, Małgorzata, Czaja, Jakub, Szefer, Piotr, Kuta, Jadwiga, Garabato, Brady D., Kozlowski, Pawel M.

Journal:

Food Analytical Methods

Année:

2018

Langue:

english

Fichier:

PDF, 686 KB

english, 2018