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Journal of Chemical Theory and Computation
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July 24, 2020
An Iterative Fragment Scheme for the ACKS2 Electronic Polarization Model: Application to Molecular Dimers and Chains
Patrick Gütlein, Jochen Blumberger, Harald Oberhofer
The Journal of Chemical Physics
|
December 10, 2017
Detailed balance, internal consistency, and energy conservation in fragment orbital-based surface hopping
Antoine Carof, Samuele Giannini, Jochen Blumberger
Chemical Reviews
|
June 24, 2017
Charge Transport in Molecular Materials: An Assessment of Computational Methods
Harald Oberhofer, Karsten Reuter, Jochen Blumberger
Journal of Chemical Theory and Computation
|
December 3, 2015
Peptide Hydrolysis in Thermolysin: Ab Initio QM/MM Investigation of the Glu143-Assisted Water Addition Mechanism
Jochen Blumberger, Guillaume Lamoureux, Michael L Klein
Proceedings of the National Academy of Sciences of the United States of America
|
January 4, 2014
Electron flow in multiheme bacterial cytochromes is a balancing act between heme electronic interaction and redox potentials
Marian Breuer, Kevin M Rosso, Jochen Blumberger
Angewandte Chemie (International Ed. in English)
|
March 29, 2006
Formamide hydrolysis in alkaline aqueous solution: insight from Ab initio metadynamics calculations
Jochen Blumberger, Bernd Ensing, Michael L Klein
The Journal of Chemical Physics
|
August 6, 2020
Ultrathin porphyrin and tetra-indole covalent organic frameworks for organic electronics applications
Orestis George Ziogos, Itsaso Blanco, Jochen Blumberger
Proceedings of the National Academy of Sciences of the United States of America
|
November 15, 2017
Redox potentials in the decaheme cytochrome MtrF: Poisson-Boltzmann vs. molecular dynamics simulations
Marian Breuer, Kevin M Rosso, Jochen Blumberger
Biophysical Journal
|
December 20, 2015
Flavin Binding to the Deca-heme Cytochrome MtrC: Insights from Computational Molecular Simulation
Marian Breuer, Kevin M Rosso, Jochen Blumberger
The Journal of Physical Chemistry Letters
|
August 18, 2015
Correction to "Inapplicability of Electron-Hopping Models for the Organic Semiconductor Phenyl-C61-butyric Acid Methyl Ester (PCBM)"
Fruzsina Gajdos, Harald Oberhofer, Michel Dupuis, et al.
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of 12
Search research articles
Search
Showing results (31-40 of 111) with videos related to
Sort By:
Page
of 12
Journal of Chemical Theory and Computation
|
July 24, 2020
An Iterative Fragment Scheme for the ACKS2 Electronic Polarization Model: Application to Molecular Dimers and Chains
Patrick Gütlein, Jochen Blumberger, Harald Oberhofer
The Journal of Chemical Physics
|
December 10, 2017
Detailed balance, internal consistency, and energy conservation in fragment orbital-based surface hopping
Antoine Carof, Samuele Giannini, Jochen Blumberger
Chemical Reviews
|
June 24, 2017
Charge Transport in Molecular Materials: An Assessment of Computational Methods
Harald Oberhofer, Karsten Reuter, Jochen Blumberger
Journal of Chemical Theory and Computation
|
December 3, 2015
Peptide Hydrolysis in Thermolysin: Ab Initio QM/MM Investigation of the Glu143-Assisted Water Addition Mechanism
Jochen Blumberger, Guillaume Lamoureux, Michael L Klein
Proceedings of the National Academy of Sciences of the United States of America
|
January 4, 2014
Electron flow in multiheme bacterial cytochromes is a balancing act between heme electronic interaction and redox potentials
Marian Breuer, Kevin M Rosso, Jochen Blumberger
Angewandte Chemie (International Ed. in English)
|
March 29, 2006
Formamide hydrolysis in alkaline aqueous solution: insight from Ab initio metadynamics calculations
Jochen Blumberger, Bernd Ensing, Michael L Klein
The Journal of Chemical Physics
|
August 6, 2020
Ultrathin porphyrin and tetra-indole covalent organic frameworks for organic electronics applications
Orestis George Ziogos, Itsaso Blanco, Jochen Blumberger
Proceedings of the National Academy of Sciences of the United States of America
|
November 15, 2017
Redox potentials in the decaheme cytochrome MtrF: Poisson-Boltzmann vs. molecular dynamics simulations
Marian Breuer, Kevin M Rosso, Jochen Blumberger
Biophysical Journal
|
December 20, 2015
Flavin Binding to the Deca-heme Cytochrome MtrC: Insights from Computational Molecular Simulation
Marian Breuer, Kevin M Rosso, Jochen Blumberger
The Journal of Physical Chemistry Letters
|
August 18, 2015
Correction to "Inapplicability of Electron-Hopping Models for the Organic Semiconductor Phenyl-C61-butyric Acid Methyl Ester (PCBM)"
Fruzsina Gajdos, Harald Oberhofer, Michel Dupuis, et al.
Page
of 12