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Plos One
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May 12, 2023
Illness perceptions of occupational hand eczema in German patients based on the common-sense model of self-regulation: A qualitative study
Anna-Sophie Buse, Annika Wilke, Swen Malte John, et al.
The Journal of Chemical Physics
|
November 4, 2017
A general intermolecular force field based on tight-binding quantum chemical calculations
Stefan Grimme, Christoph Bannwarth, Eike Caldeweyher, et al.
The Journal of Chemical Physics
|
February 25, 2012
Accurate thermochemistry from a parameterized coupled-cluster singles and doubles model and a local pair natural orbital based implementation for applications to larger systems
Lee M J Huntington, Andreas Hansen, Frank Neese, et al.
The Journal of Physical Chemistry. A
|
August 14, 2020
Benchmark Study of Electrochemical Redox Potentials Calculated with Semiempirical and DFT Methods
Hagen Neugebauer, Fabian Bohle, Markus Bursch, et al.
Journal of Computational Chemistry
|
July 4, 2023
High-throughput screening of spin states for transition metal complexes with spin-polarized extended tight-binding methods
Hagen Neugebauer, Benedikt Bädorf, Sebastian Ehlert, et al.
Journal of Chemical Theory and Computation
|
March 23, 2018
Comprehensive Thermochemical Benchmark Set of Realistic Closed-Shell Metal Organic Reactions
Sebastian Dohm, Andreas Hansen, Marc Steinmetz, et al.
Physical Chemistry Chemical Physics : PCCP
|
December 18, 2020
Theoretical study on conformational energies of transition metal complexes
Markus Bursch, Andreas Hansen, Philipp Pracht, et al.
The Journal of Physical Chemistry Letters
|
July 31, 2024
ΔDFT Predicts Inverted Singlet-Triplet Gaps with Chemical Accuracy at a Fraction of the Cost of Wave Function-Based Approaches
Lukas Kunze, Thomas Froitzheim, Andreas Hansen, et al.
Physical Chemistry Chemical Physics : PCCP
|
November 8, 2017
A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions
Lars Goerigk, Andreas Hansen, Christoph Bauer, et al.
The Journal of Physical Chemistry. A
|
March 10, 2021
Efficient Quantum Chemical Calculation of Structure Ensembles and Free Energies for Nonrigid Molecules
Stefan Grimme, Fabian Bohle, Andreas Hansen, et al.
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Search research articles
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Showing results (41-50 of 100) with videos related to
Sort By:
Page
of 10
Plos One
|
May 12, 2023
Illness perceptions of occupational hand eczema in German patients based on the common-sense model of self-regulation: A qualitative study
Anna-Sophie Buse, Annika Wilke, Swen Malte John, et al.
The Journal of Chemical Physics
|
November 4, 2017
A general intermolecular force field based on tight-binding quantum chemical calculations
Stefan Grimme, Christoph Bannwarth, Eike Caldeweyher, et al.
The Journal of Chemical Physics
|
February 25, 2012
Accurate thermochemistry from a parameterized coupled-cluster singles and doubles model and a local pair natural orbital based implementation for applications to larger systems
Lee M J Huntington, Andreas Hansen, Frank Neese, et al.
The Journal of Physical Chemistry. A
|
August 14, 2020
Benchmark Study of Electrochemical Redox Potentials Calculated with Semiempirical and DFT Methods
Hagen Neugebauer, Fabian Bohle, Markus Bursch, et al.
Journal of Computational Chemistry
|
July 4, 2023
High-throughput screening of spin states for transition metal complexes with spin-polarized extended tight-binding methods
Hagen Neugebauer, Benedikt Bädorf, Sebastian Ehlert, et al.
Journal of Chemical Theory and Computation
|
March 23, 2018
Comprehensive Thermochemical Benchmark Set of Realistic Closed-Shell Metal Organic Reactions
Sebastian Dohm, Andreas Hansen, Marc Steinmetz, et al.
Physical Chemistry Chemical Physics : PCCP
|
December 18, 2020
Theoretical study on conformational energies of transition metal complexes
Markus Bursch, Andreas Hansen, Philipp Pracht, et al.
The Journal of Physical Chemistry Letters
|
July 31, 2024
ΔDFT Predicts Inverted Singlet-Triplet Gaps with Chemical Accuracy at a Fraction of the Cost of Wave Function-Based Approaches
Lukas Kunze, Thomas Froitzheim, Andreas Hansen, et al.
Physical Chemistry Chemical Physics : PCCP
|
November 8, 2017
A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions
Lars Goerigk, Andreas Hansen, Christoph Bauer, et al.
The Journal of Physical Chemistry. A
|
March 10, 2021
Efficient Quantum Chemical Calculation of Structure Ensembles and Free Energies for Nonrigid Molecules
Stefan Grimme, Fabian Bohle, Andreas Hansen, et al.
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of 10