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The Journal of Physical Chemistry. A
|
January 27, 2006
Thermochemistry of the fluoroformyloxyl radical: a computational study based on coupled cluster theory
Jürgen Breidung, Walter Thiel
Nature
|
December 6, 2013
Nobel 2013 Chemistry: Methods for computational chemistry
Walter Thiel, Gerhard Hummer
Angewandte Chemie (International Ed. in English)
|
December 6, 2012
Photoinduced ultrafast Wolff rearrangement: a non-adiabatic dynamics perspective
Ganglong Cui, Walter Thiel
Inorganic Chemistry
|
October 8, 2014
Exploring the triplet excited state potential energy surfaces of a cyclometalated Pt(II) complex: is there non-Kasha emissive behavior?
Daniel Escudero, Walter Thiel
The Journal of Chemical Physics
|
October 3, 2014
Generalized trajectory surface-hopping method for internal conversion and intersystem crossing
Ganglong Cui, Walter Thiel
Journal of Chemical Theory and Computation
|
November 26, 2015
Benchmarking Semiempirical Methods for Thermochemistry, Kinetics, and Noncovalent Interactions: OMx Methods Are Almost As Accurate and Robust As DFT-GGA Methods for Organic Molecules
Martin Korth, Walter Thiel
Journal of Chemical Theory and Computation
|
November 26, 2015
Long-Range Electrostatic Effects in QM/MM Studies of Enzymatic Reactions: Application of the Solvated Macromolecule Boundary Potential
Tobias Benighaus, Walter Thiel
Journal of Chemical Theory and Computation
|
November 27, 2015
A General Boundary Potential for Hybrid QM/MM Simulations of Solvated Biomolecular Systems
Tobias Benighaus, Walter Thiel
The Journal of Physical Chemistry. B
|
February 26, 2014
Role of two alternate water networks in Compound I formation in P450eryF
Kakali Sen, Walter Thiel
The Journal of Physical Chemistry. A
|
October 24, 2012
Analytical gradients for density functional calculations with approximate spin projection
Toru Saito, Walter Thiel
Page
of 31
Search research articles
Search
Showing results (21-30 of 307) with videos related to
Sort By:
Page
of 31
The Journal of Physical Chemistry. A
|
January 27, 2006
Thermochemistry of the fluoroformyloxyl radical: a computational study based on coupled cluster theory
Jürgen Breidung, Walter Thiel
Nature
|
December 6, 2013
Nobel 2013 Chemistry: Methods for computational chemistry
Walter Thiel, Gerhard Hummer
Angewandte Chemie (International Ed. in English)
|
December 6, 2012
Photoinduced ultrafast Wolff rearrangement: a non-adiabatic dynamics perspective
Ganglong Cui, Walter Thiel
Inorganic Chemistry
|
October 8, 2014
Exploring the triplet excited state potential energy surfaces of a cyclometalated Pt(II) complex: is there non-Kasha emissive behavior?
Daniel Escudero, Walter Thiel
The Journal of Chemical Physics
|
October 3, 2014
Generalized trajectory surface-hopping method for internal conversion and intersystem crossing
Ganglong Cui, Walter Thiel
Journal of Chemical Theory and Computation
|
November 26, 2015
Benchmarking Semiempirical Methods for Thermochemistry, Kinetics, and Noncovalent Interactions: OMx Methods Are Almost As Accurate and Robust As DFT-GGA Methods for Organic Molecules
Martin Korth, Walter Thiel
Journal of Chemical Theory and Computation
|
November 26, 2015
Long-Range Electrostatic Effects in QM/MM Studies of Enzymatic Reactions: Application of the Solvated Macromolecule Boundary Potential
Tobias Benighaus, Walter Thiel
Journal of Chemical Theory and Computation
|
November 27, 2015
A General Boundary Potential for Hybrid QM/MM Simulations of Solvated Biomolecular Systems
Tobias Benighaus, Walter Thiel
The Journal of Physical Chemistry. B
|
February 26, 2014
Role of two alternate water networks in Compound I formation in P450eryF
Kakali Sen, Walter Thiel
The Journal of Physical Chemistry. A
|
October 24, 2012
Analytical gradients for density functional calculations with approximate spin projection
Toru Saito, Walter Thiel
Page
of 31