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The Journal of Chemical Physics
|
July 15, 2022
Statistically optimal analysis of the extended-system adaptive biasing force (eABF) method
Andreas Hulm, Johannes C B Dietschreit, Christian Ochsenfeld
Physical Chemistry Chemical Physics : PCCP
|
April 3, 2025
Revisiting the intricate photodissociation mechanism of ammonia along the minor NH + H<sub>2</sub> pathway
Brigitta Bachmair, Johannes C B Dietschreit, Leticia González
The Journal of Physical Chemistry. B
|
May 2, 2019
Reaction Mechanism for the N-Glycosidic Bond Cleavage of 5-Formylcytosine by Thymine DNA Glycosylase
Eli Naydenova, Johannes C B Dietschreit, Christian Ochsenfeld
The Journal of Chemical Physics
|
June 23, 2026
The entropic barrier around the conical intersection seam
Johannes C B Dietschreit, Sebastian Mai, Leticia González
The Journal of Chemical Physics
|
March 23, 2022
How to obtain reaction free energies from free-energy profiles
Johannes C B Dietschreit, Dennis J Diestler, Christian Ochsenfeld
The Journal of Chemical Physics
|
January 15, 2025
Enhanced sampling of robust molecular datasets with uncertainty-based collective variables
Aik Rui Tan, Johannes C B Dietschreit, Rafael Gómez-Bombarelli
Journal of Chemical Theory and Computation
|
April 6, 2016
Chemically Realistic Tetrahedral Lattice Models for Polymer Chains: Application to Polyethylene Oxide
Johannes C B Dietschreit, Dennis J Diestler, Ernst W Knapp
Physical Chemistry Chemical Physics : PCCP
|
March 16, 2022
Exponential averaging <i>versus</i> umbrella sampling for computing the QM/MM free energy barrier of the initial step of the desuccinylation reaction catalyzed by sirtuin 5
Johannes C B Dietschreit, Beatriz von der Esch, Christian Ochsenfeld
Journal of Chemical Theory and Computation
|
September 22, 2022
Accelerating Hybrid Density Functional Theory Molecular Dynamics Simulations by Seminumerical Integration, Resolution-of-the-Identity Approximation, and Graphics Processing Units
Henryk Laqua, Johannes C B Dietschreit, Jörg Kussmann, et al.
Journal of Chemical Theory and Computation
|
August 3, 2023
Entropy and Energy Profiles of Chemical Reactions
Johannes C B Dietschreit, Dennis J Diestler, Rafael Gómez-Bombarelli
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of 3
Search research articles
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Showing results (1-10 of 27) with videos related to
Sort By:
Page
of 3
The Journal of Chemical Physics
|
July 15, 2022
Statistically optimal analysis of the extended-system adaptive biasing force (eABF) method
Andreas Hulm, Johannes C B Dietschreit, Christian Ochsenfeld
Physical Chemistry Chemical Physics : PCCP
|
April 3, 2025
Revisiting the intricate photodissociation mechanism of ammonia along the minor NH + H<sub>2</sub> pathway
Brigitta Bachmair, Johannes C B Dietschreit, Leticia González
The Journal of Physical Chemistry. B
|
May 2, 2019
Reaction Mechanism for the N-Glycosidic Bond Cleavage of 5-Formylcytosine by Thymine DNA Glycosylase
Eli Naydenova, Johannes C B Dietschreit, Christian Ochsenfeld
The Journal of Chemical Physics
|
June 23, 2026
The entropic barrier around the conical intersection seam
Johannes C B Dietschreit, Sebastian Mai, Leticia González
The Journal of Chemical Physics
|
March 23, 2022
How to obtain reaction free energies from free-energy profiles
Johannes C B Dietschreit, Dennis J Diestler, Christian Ochsenfeld
The Journal of Chemical Physics
|
January 15, 2025
Enhanced sampling of robust molecular datasets with uncertainty-based collective variables
Aik Rui Tan, Johannes C B Dietschreit, Rafael Gómez-Bombarelli
Journal of Chemical Theory and Computation
|
April 6, 2016
Chemically Realistic Tetrahedral Lattice Models for Polymer Chains: Application to Polyethylene Oxide
Johannes C B Dietschreit, Dennis J Diestler, Ernst W Knapp
Physical Chemistry Chemical Physics : PCCP
|
March 16, 2022
Exponential averaging <i>versus</i> umbrella sampling for computing the QM/MM free energy barrier of the initial step of the desuccinylation reaction catalyzed by sirtuin 5
Johannes C B Dietschreit, Beatriz von der Esch, Christian Ochsenfeld
Journal of Chemical Theory and Computation
|
September 22, 2022
Accelerating Hybrid Density Functional Theory Molecular Dynamics Simulations by Seminumerical Integration, Resolution-of-the-Identity Approximation, and Graphics Processing Units
Henryk Laqua, Johannes C B Dietschreit, Jörg Kussmann, et al.
Journal of Chemical Theory and Computation
|
August 3, 2023
Entropy and Energy Profiles of Chemical Reactions
Johannes C B Dietschreit, Dennis J Diestler, Rafael Gómez-Bombarelli
Page
of 3