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The Journal of Physical Chemistry. A
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August 23, 2025
Gas-Phase Benzene-Methanol Dimer Configurations: Geometries, Relative Stabilities, and Interaction Energies
Karl N Kirschner
Journal of Chemical Information and Modeling
|
July 19, 2023
Open-Source Machine Learning in Computational Chemistry
Alexander Hagg, Karl N Kirschner
Journal of Molecular Modeling
|
September 11, 2012
Principal component and clustering analysis on molecular dynamics data of the ribosomal L11·23S subdomain
Antje Wolf, Karl N Kirschner
Plos One
|
December 1, 2017
Structural analysis of human glycoprotein butyrylcholinesterase using atomistic molecular dynamics: The importance of glycosylation site ASN241
Austen Bernardi, Karl N Kirschner, Roland Faller
ACS Omega
|
August 29, 2019
Small Alcohols Revisited: CCSD(T) Relative Potential Energies for the Minima, First- and Second-Order Saddle Points, and Torsion-Coupled Surfaces
Karl N Kirschner, Wolfgang Heiden, Dirk Reith
The Journal of Physical Chemistry. A
|
July 13, 2006
Global search for minimum energy (H2O)n clusters, n = 3-5
Mary Beth Day, Karl N Kirschner, George C Shields
Journal of Chemical Information and Modeling
|
July 22, 2022
Mebendazole's Conformational Space and Its Predicted Binding to Human Heat-Shock Protein 90
Walter Fiedler, Fabian Freisleben, Jasmin Wellbrock, et al.
Journal of Molecular Graphics & Modelling
|
October 11, 2015
Visualizing potential energy curves and conformations on ultra high-resolution display walls
Karl N Kirschner, Dirk Reith, Oliver Jato, et al.
The Journal of Physical Chemistry. A
|
April 22, 2008
Hydration of OCS with one to four water molecules in atmospheric and laboratory conditions
Gregory M Hartt, George C Shields, Karl N Kirschner
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
September 5, 2025
Speed up Multi-Scale Force-Field Parameter Optimization by Substituting Molecular Dynamics Calculations with a Machine Learning Surrogate Model
Robin Strickstrock, Alexander Hagg, Dirk Reith, et al.
Page
of 4
Search research articles
Search
Showing results (1-10 of 35) with videos related to
Sort By:
Page
of 4
The Journal of Physical Chemistry. A
|
August 23, 2025
Gas-Phase Benzene-Methanol Dimer Configurations: Geometries, Relative Stabilities, and Interaction Energies
Karl N Kirschner
Journal of Chemical Information and Modeling
|
July 19, 2023
Open-Source Machine Learning in Computational Chemistry
Alexander Hagg, Karl N Kirschner
Journal of Molecular Modeling
|
September 11, 2012
Principal component and clustering analysis on molecular dynamics data of the ribosomal L11·23S subdomain
Antje Wolf, Karl N Kirschner
Plos One
|
December 1, 2017
Structural analysis of human glycoprotein butyrylcholinesterase using atomistic molecular dynamics: The importance of glycosylation site ASN241
Austen Bernardi, Karl N Kirschner, Roland Faller
ACS Omega
|
August 29, 2019
Small Alcohols Revisited: CCSD(T) Relative Potential Energies for the Minima, First- and Second-Order Saddle Points, and Torsion-Coupled Surfaces
Karl N Kirschner, Wolfgang Heiden, Dirk Reith
The Journal of Physical Chemistry. A
|
July 13, 2006
Global search for minimum energy (H2O)n clusters, n = 3-5
Mary Beth Day, Karl N Kirschner, George C Shields
Journal of Chemical Information and Modeling
|
July 22, 2022
Mebendazole's Conformational Space and Its Predicted Binding to Human Heat-Shock Protein 90
Walter Fiedler, Fabian Freisleben, Jasmin Wellbrock, et al.
Journal of Molecular Graphics & Modelling
|
October 11, 2015
Visualizing potential energy curves and conformations on ultra high-resolution display walls
Karl N Kirschner, Dirk Reith, Oliver Jato, et al.
The Journal of Physical Chemistry. A
|
April 22, 2008
Hydration of OCS with one to four water molecules in atmospheric and laboratory conditions
Gregory M Hartt, George C Shields, Karl N Kirschner
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
September 5, 2025
Speed up Multi-Scale Force-Field Parameter Optimization by Substituting Molecular Dynamics Calculations with a Machine Learning Surrogate Model
Robin Strickstrock, Alexander Hagg, Dirk Reith, et al.
Page
of 4