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Jochen Blumberger

Showing results (71-80 of 111) with videos related to

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Journal of Chemical Theory and Computation|November 27, 2015
Theoretical Study of the Reaction Mechanism of Streptomyces coelicolor Type II DehydroquinaseL Mattias Blomberg, Martina Mangold, John B O Mitchell, et al.
The Journal of Chemical Physics|April 17, 2026
Exciton dissociation from non-adiabatic molecular dynamics: The role of initial conditions, dimensionality, and disorderFilip Ivanović, Ilia Sokolovskii, Samuele Giannini, et al.
The Journal of Physical Chemistry. B|July 30, 2010
Energy levels and redox properties of aqueous Mn(2+/3+) from photoemission spectroscopy and density functional molecular dynamics simulationJan Moens, Robert Seidel, Paul Geerlings, et al.
Physical Chemistry Chemical Physics : PCCP|January 10, 2015
Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT and FODFTB against high-level ab initio calculations. IIAdam Kubas, Fruzsina Gajdos, Alexander Heck, et al.
The Journal of Physical Chemistry Letters|September 6, 2018
Acidity Constants of the Hematite-Liquid Water Interface from Ab Initio Molecular DynamicsOliver R Gittus, Guido Falk von Rudorff, Kevin M Rosso, et al.
The Journal of Chemical Physics|April 3, 2015
Erratum: "Electronic couplings for molecular charge transfer: Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations" [J. Chem. Phys. 140, 104105 (2014)]Adam Kubas, Felix Hoffmann, Alexander Heck, et al.
Journal of Chemical Theory and Computation|December 23, 2025
Efficient Calculation of Electrostatic Energies for Large-Scale Nonadiabatic Molecular Dynamics in a Site BasisSamuele Giannini, Ljiljana Stojanovic, Matthew Ellis, et al.
The Journal of Physical Chemistry. B|August 4, 2011
Valence photoemission spectra of aqueous Fe(2+/3+) and [Fe(CN)6](4-/3-) and their interpretation by DFT calculationsRobert Seidel, Stephan Thürmer, Jan Moens, et al.
Journal of Chemical Theory and Computation|November 25, 2015
Absolute pKa Values and Solvation Structure of Amino Acids from Density Functional Based Molecular Dynamics SimulationMartina Mangold, Leslie Rolland, Francesca Costanzo, et al.
The Journal of Chemical Physics|March 18, 2014
Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculationsAdam Kubas, Felix Hoffmann, Alexander Heck, et al.
Pageof 12

Showing results (71-80 of 111) with videos related to

Sort By:
Pageof 12
Journal of Chemical Theory and Computation|November 27, 2015
Theoretical Study of the Reaction Mechanism of Streptomyces coelicolor Type II DehydroquinaseL Mattias Blomberg, Martina Mangold, John B O Mitchell, et al.
The Journal of Chemical Physics|April 17, 2026
Exciton dissociation from non-adiabatic molecular dynamics: The role of initial conditions, dimensionality, and disorderFilip Ivanović, Ilia Sokolovskii, Samuele Giannini, et al.
The Journal of Physical Chemistry. B|July 30, 2010
Energy levels and redox properties of aqueous Mn(2+/3+) from photoemission spectroscopy and density functional molecular dynamics simulationJan Moens, Robert Seidel, Paul Geerlings, et al.
Physical Chemistry Chemical Physics : PCCP|January 10, 2015
Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT and FODFTB against high-level ab initio calculations. IIAdam Kubas, Fruzsina Gajdos, Alexander Heck, et al.
The Journal of Physical Chemistry Letters|September 6, 2018
Acidity Constants of the Hematite-Liquid Water Interface from Ab Initio Molecular DynamicsOliver R Gittus, Guido Falk von Rudorff, Kevin M Rosso, et al.
The Journal of Chemical Physics|April 3, 2015
Erratum: "Electronic couplings for molecular charge transfer: Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations" [J. Chem. Phys. 140, 104105 (2014)]Adam Kubas, Felix Hoffmann, Alexander Heck, et al.
Journal of Chemical Theory and Computation|December 23, 2025
Efficient Calculation of Electrostatic Energies for Large-Scale Nonadiabatic Molecular Dynamics in a Site BasisSamuele Giannini, Ljiljana Stojanovic, Matthew Ellis, et al.
The Journal of Physical Chemistry. B|August 4, 2011
Valence photoemission spectra of aqueous Fe(2+/3+) and [Fe(CN)6](4-/3-) and their interpretation by DFT calculationsRobert Seidel, Stephan Thürmer, Jan Moens, et al.
Journal of Chemical Theory and Computation|November 25, 2015
Absolute pKa Values and Solvation Structure of Amino Acids from Density Functional Based Molecular Dynamics SimulationMartina Mangold, Leslie Rolland, Francesca Costanzo, et al.
The Journal of Chemical Physics|March 18, 2014
Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculationsAdam Kubas, Felix Hoffmann, Alexander Heck, et al.
Pageof 12