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Journal of Chemical Theory and Computation
|
December 2, 2015
Efficiency and Accuracy of the Generalized Solvent Boundary Potential for Hybrid QM/MM Simulations: Implementation for Semiempirical Hamiltonians
Tobias Benighaus, Walter Thiel
Physical Review. E
|
February 18, 2017
Non-Hermitian surface hopping
Xing Gao, Walter Thiel
The Journal of Organic Chemistry
|
November 14, 2017
Computational Insights into an Enzyme-Catalyzed [4+2] Cycloaddition
Yiying Zheng, Walter Thiel
Inorganic Chemistry
|
June 18, 1997
A Density Functional Study of the Rotational Barrier of Tricarbonyl(eta(4)-norbornadiene)iron. Effect of the Torsional Angle on the Carbonyl Stretching Spectra
Michael Bühl, Walter Thiel
The Journal of Physical Chemistry. B
|
April 26, 2014
Quantum mechanics/molecular mechanics study of oxygen binding in hemocyanin
Toru Saito, Walter Thiel
Journal of Chemical Theory and Computation
|
November 19, 2015
Toward QM/MM Simulation of Enzymatic Reactions with the Drude Oscillator Polarizable Force Field
Eliot Boulanger, Walter Thiel
The Journal of Chemical Physics
|
May 24, 2014
Assessing the density functional theory-based multireference configuration interaction (DFT/MRCI) method for transition metal complexes
Daniel Escudero, Walter Thiel
The Journal of Physical Chemistry Letters
|
August 18, 2015
Intersystem Crossing Enables 4-Thiothymidine to Act as a Photosensitizer in Photodynamic Therapy: An Ab Initio QM/MM Study
Ganglong Cui, Walter Thiel
The Journal of Physical Chemistry. B
|
February 16, 2011
pB(2) intermediate of the photoactive yellow protein: structure and excitation energies
Ya-Wen Hsiao, Walter Thiel
The Journal of Physical Chemistry. B
|
January 17, 2013
Determinants of regioselectivity and chemoselectivity in fosfomycin resistance protein FosA from QM/MM calculations
Rong-Zhen Liao, Walter Thiel
Page
of 31
Search research articles
Search
Showing results (31-40 of 307) with videos related to
Sort By:
Page
of 31
Journal of Chemical Theory and Computation
|
December 2, 2015
Efficiency and Accuracy of the Generalized Solvent Boundary Potential for Hybrid QM/MM Simulations: Implementation for Semiempirical Hamiltonians
Tobias Benighaus, Walter Thiel
Physical Review. E
|
February 18, 2017
Non-Hermitian surface hopping
Xing Gao, Walter Thiel
The Journal of Organic Chemistry
|
November 14, 2017
Computational Insights into an Enzyme-Catalyzed [4+2] Cycloaddition
Yiying Zheng, Walter Thiel
Inorganic Chemistry
|
June 18, 1997
A Density Functional Study of the Rotational Barrier of Tricarbonyl(eta(4)-norbornadiene)iron. Effect of the Torsional Angle on the Carbonyl Stretching Spectra
Michael Bühl, Walter Thiel
The Journal of Physical Chemistry. B
|
April 26, 2014
Quantum mechanics/molecular mechanics study of oxygen binding in hemocyanin
Toru Saito, Walter Thiel
Journal of Chemical Theory and Computation
|
November 19, 2015
Toward QM/MM Simulation of Enzymatic Reactions with the Drude Oscillator Polarizable Force Field
Eliot Boulanger, Walter Thiel
The Journal of Chemical Physics
|
May 24, 2014
Assessing the density functional theory-based multireference configuration interaction (DFT/MRCI) method for transition metal complexes
Daniel Escudero, Walter Thiel
The Journal of Physical Chemistry Letters
|
August 18, 2015
Intersystem Crossing Enables 4-Thiothymidine to Act as a Photosensitizer in Photodynamic Therapy: An Ab Initio QM/MM Study
Ganglong Cui, Walter Thiel
The Journal of Physical Chemistry. B
|
February 16, 2011
pB(2) intermediate of the photoactive yellow protein: structure and excitation energies
Ya-Wen Hsiao, Walter Thiel
The Journal of Physical Chemistry. B
|
January 17, 2013
Determinants of regioselectivity and chemoselectivity in fosfomycin resistance protein FosA from QM/MM calculations
Rong-Zhen Liao, Walter Thiel
Page
of 31