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Journal of Chemical Theory and Computation
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November 25, 2015
The Mössbauer Parameters of the Proximal Cluster of Membrane-Bound Hydrogenase Revisited: A Density Functional Theory Study
Shadan Ghassemi Tabrizi, Vladimir Pelmenschikov, Louis Noodleman, et al.
Inorganic Chemistry
|
October 13, 2006
Density functional theory study of Fe(IV) d-d optical transitions in active-site models of class I ribonucleotide reductase intermediate X with vertical self-consistent reaction field methods
Wen-Ge Han, Tiqing Liu, Timothy Lovell, et al.
Inorganic Chemistry
|
August 20, 2003
DFT calculations of isomer shifts and quadrupole splitting parameters in synthetic iron-oxo complexes: applications to methane monooxygenase and ribonucleotide reductase
Tiqing Liu, Timothy Lovell, Wen-Ge Han, et al.
Journal of the American Chemical Society
|
July 3, 2003
Photoisomerization and proton transfer in photoactive yellow protein
Michael J Thompson, Donald Bashford, Louis Noodleman, et al.
Journal of Chemical Theory and Computation
|
November 1, 2011
Calibration of DFT Functionals for the Prediction of Fe Mössbauer Spectral Parameters in Iron-Nitrosyl and Iron-Sulfur Complexes: Accurate Geometries Prove Essential
Gregory M Sandala, Kathrin H Hopmann, Abhik Ghosh, et al.
Inorganic Chemistry
|
July 8, 2010
Density functional theory analysis of structure, energetics, and spectroscopy for the Mn-Fe active site of Chlamydia trachomatis ribonucleotide reductase in four oxidation states
Wen-Ge Han, Debra Ann Giammona, Donald Bashford, et al.
Journal of the American Chemical Society
|
October 10, 2002
Mechanisms of tetrazole formation by addition of azide to nitriles
Fahmi Himo, Zachary P Demko, Louis Noodleman, et al.
Journal of the American Chemical Society
|
February 13, 2003
Density functional and reduction potential calculations of Fe4S4 clusters
Rhonda A Torres, Timothy Lovell, Louis Noodleman, et al.
Journal of the American Chemical Society
|
August 14, 2003
Why is tetrazole formation by addition of azide to organic nitriles catalyzed by zinc(II) salts?
Fahmi Himo, Zachary P Demko, Louis Noodleman, et al.
Inorganic Chemistry
|
June 12, 2020
A Water Molecule Residing in the Fe<sub>a3</sub><sup>3+</sup>···Cu<sub>B</sub><sup>2+</sup> Dinuclear Center of the Resting Oxidized as-Isolated Cytochrome <i>c</i> Oxidase: A Density Functional Study
Wen-Ge Han Du, Duncan McRee, Andreas W Götz, et al.
Page
of 7
Search research articles
Search
Showing results (31-40 of 69) with videos related to
Sort By:
Page
of 7
Journal of Chemical Theory and Computation
|
November 25, 2015
The Mössbauer Parameters of the Proximal Cluster of Membrane-Bound Hydrogenase Revisited: A Density Functional Theory Study
Shadan Ghassemi Tabrizi, Vladimir Pelmenschikov, Louis Noodleman, et al.
Inorganic Chemistry
|
October 13, 2006
Density functional theory study of Fe(IV) d-d optical transitions in active-site models of class I ribonucleotide reductase intermediate X with vertical self-consistent reaction field methods
Wen-Ge Han, Tiqing Liu, Timothy Lovell, et al.
Inorganic Chemistry
|
August 20, 2003
DFT calculations of isomer shifts and quadrupole splitting parameters in synthetic iron-oxo complexes: applications to methane monooxygenase and ribonucleotide reductase
Tiqing Liu, Timothy Lovell, Wen-Ge Han, et al.
Journal of the American Chemical Society
|
July 3, 2003
Photoisomerization and proton transfer in photoactive yellow protein
Michael J Thompson, Donald Bashford, Louis Noodleman, et al.
Journal of Chemical Theory and Computation
|
November 1, 2011
Calibration of DFT Functionals for the Prediction of Fe Mössbauer Spectral Parameters in Iron-Nitrosyl and Iron-Sulfur Complexes: Accurate Geometries Prove Essential
Gregory M Sandala, Kathrin H Hopmann, Abhik Ghosh, et al.
Inorganic Chemistry
|
July 8, 2010
Density functional theory analysis of structure, energetics, and spectroscopy for the Mn-Fe active site of Chlamydia trachomatis ribonucleotide reductase in four oxidation states
Wen-Ge Han, Debra Ann Giammona, Donald Bashford, et al.
Journal of the American Chemical Society
|
October 10, 2002
Mechanisms of tetrazole formation by addition of azide to nitriles
Fahmi Himo, Zachary P Demko, Louis Noodleman, et al.
Journal of the American Chemical Society
|
February 13, 2003
Density functional and reduction potential calculations of Fe4S4 clusters
Rhonda A Torres, Timothy Lovell, Louis Noodleman, et al.
Journal of the American Chemical Society
|
August 14, 2003
Why is tetrazole formation by addition of azide to organic nitriles catalyzed by zinc(II) salts?
Fahmi Himo, Zachary P Demko, Louis Noodleman, et al.
Inorganic Chemistry
|
June 12, 2020
A Water Molecule Residing in the Fe<sub>a3</sub><sup>3+</sup>···Cu<sub>B</sub><sup>2+</sup> Dinuclear Center of the Resting Oxidized as-Isolated Cytochrome <i>c</i> Oxidase: A Density Functional Study
Wen-Ge Han Du, Duncan McRee, Andreas W Götz, et al.
Page
of 7