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The Journal of Chemical Physics
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October 25, 2023
An atom-in-molecule adaptive polarized valence single-ζ atomic orbital basis for electronic structure calculations
Marcel Müller, Andreas Hansen, Stefan Grimme
Physical Chemistry Chemical Physics : PCCP
|
November 24, 2022
Reliable prediction of association (free) energies of supramolecular complexes with heavy main group elements - the HS13L benchmark set
Johannes Gorges, Stefan Grimme, Andreas Hansen
Inorganic Chemistry
|
October 6, 2017
Fast and Reasonable Geometry Optimization of Lanthanoid Complexes with an Extended Tight Binding Quantum Chemical Method
Markus Bursch, Andreas Hansen, Stefan Grimme
The Journal of Chemical Physics
|
March 26, 2009
Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method
Frank Neese, Frank Wennmohs, Andreas Hansen
The Journal of Chemical Physics
|
April 1, 2023
A non-self-consistent tight-binding electronic structure potential in a polarized double-ζ basis set for all spd-block elements up to Z = 86
Stefan Grimme, Marcel Müller, Andreas Hansen
The Journal of Chemical Physics
|
December 14, 2011
Efficient and accurate local single reference correlation methods for high-spin open-shell molecules using pair natural orbitals
Andreas Hansen, Dimitrios G Liakos, Frank Neese
The Journal of Chemical Physics
|
August 21, 2009
Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis
Frank Neese, Andreas Hansen, Dimitrios G Liakos
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
December 2, 2016
The Fractional Occupation Number Weighted Density as a Versatile Analysis Tool for Molecules with a Complicated Electronic Structure
Christoph Alexander Bauer, Andreas Hansen, Stefan Grimme
Journal of Chemical Theory and Computation
|
November 19, 2015
Co-C Bond Dissociation Energies in Cobalamin Derivatives and Dispersion Effects: Anomaly or Just Challenging?
Zheng-wang Qu, Andreas Hansen, Stefan Grimme
Journal of Chemical Theory and Computation
|
November 26, 2015
Weak Molecular Interactions Studied with Parallel Implementations of the Local Pair Natural Orbital Coupled Pair and Coupled Cluster Methods
Dimitrios G Liakos, Andreas Hansen, Frank Neese
Page
of 10
Search research articles
Search
Showing results (11-20 of 100) with videos related to
Sort By:
Page
of 10
The Journal of Chemical Physics
|
October 25, 2023
An atom-in-molecule adaptive polarized valence single-ζ atomic orbital basis for electronic structure calculations
Marcel Müller, Andreas Hansen, Stefan Grimme
Physical Chemistry Chemical Physics : PCCP
|
November 24, 2022
Reliable prediction of association (free) energies of supramolecular complexes with heavy main group elements - the HS13L benchmark set
Johannes Gorges, Stefan Grimme, Andreas Hansen
Inorganic Chemistry
|
October 6, 2017
Fast and Reasonable Geometry Optimization of Lanthanoid Complexes with an Extended Tight Binding Quantum Chemical Method
Markus Bursch, Andreas Hansen, Stefan Grimme
The Journal of Chemical Physics
|
March 26, 2009
Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method
Frank Neese, Frank Wennmohs, Andreas Hansen
The Journal of Chemical Physics
|
April 1, 2023
A non-self-consistent tight-binding electronic structure potential in a polarized double-ζ basis set for all spd-block elements up to Z = 86
Stefan Grimme, Marcel Müller, Andreas Hansen
The Journal of Chemical Physics
|
December 14, 2011
Efficient and accurate local single reference correlation methods for high-spin open-shell molecules using pair natural orbitals
Andreas Hansen, Dimitrios G Liakos, Frank Neese
The Journal of Chemical Physics
|
August 21, 2009
Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis
Frank Neese, Andreas Hansen, Dimitrios G Liakos
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
December 2, 2016
The Fractional Occupation Number Weighted Density as a Versatile Analysis Tool for Molecules with a Complicated Electronic Structure
Christoph Alexander Bauer, Andreas Hansen, Stefan Grimme
Journal of Chemical Theory and Computation
|
November 19, 2015
Co-C Bond Dissociation Energies in Cobalamin Derivatives and Dispersion Effects: Anomaly or Just Challenging?
Zheng-wang Qu, Andreas Hansen, Stefan Grimme
Journal of Chemical Theory and Computation
|
November 26, 2015
Weak Molecular Interactions Studied with Parallel Implementations of the Local Pair Natural Orbital Coupled Pair and Coupled Cluster Methods
Dimitrios G Liakos, Andreas Hansen, Frank Neese
Page
of 10