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ACS Omega
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April 14, 2020
Assessment of the DLPNO Binding Energies of Strongly Noncovalent Bonded Atmospheric Molecular Clusters
Gunnar Schmitz, Jonas Elm
Journal of Computational Chemistry
|
November 16, 2022
Adaptive regularized Gaussian process regression for application in the context of hydrogen adsorption on graphene sheets
Gunnar Schmitz, Bastian Schnieder
The Journal of Chemical Physics
|
July 2, 2018
Gaussian process regression to accelerate geometry optimizations relying on numerical differentiation
Gunnar Schmitz, Ove Christiansen
Journal of Chemical Theory and Computation
|
July 8, 2017
Accuracy of Frequencies Obtained with the Aid of Explicitly Correlated Wave Function Based Methods
Gunnar Schmitz, Ove Christiansen
The Journal of Chemical Physics
|
December 25, 2016
Perturbative triples correction for local pair natural orbital based explicitly correlated CCSD(F12*) using Laplace transformation techniques
Gunnar Schmitz, Christof Hättig
Journal of Chemical Theory and Computation
|
May 18, 2017
Accuracy of Explicitly Correlated Local PNO-CCSD(T)
Gunnar Schmitz, Christof Hättig
Physical Chemistry Chemical Physics : PCCP
|
March 30, 2012
Auxiliary basis sets for density-fitted correlated wavefunction calculations: weighted core-valence and ECP basis sets for post-d elements
Christof Hättig, Gunnar Schmitz, Jörg Kossmann
The Journal of Chemical Physics
|
July 1, 2019
Machine learning for potential energy surfaces: An extensive database and assessment of methods
Gunnar Schmitz, Ian Heide Godtliebsen, Ove Christiansen
The Journal of Chemical Physics
|
April 10, 2017
Atomic-batched tensor decomposed two-electron repulsion integrals
Gunnar Schmitz, Niels Kristian Madsen, Ove Christiansen
Physical Chemistry Chemical Physics : PCCP
|
September 13, 2014
Explicitly correlated PNO-MP2 and PNO-CCSD and their application to the S66 set and large molecular systems
Gunnar Schmitz, Christof Hättig, David P Tew
Page
of 3
Search research articles
Search
Showing results (1-10 of 22) with videos related to
Sort By:
Page
of 3
ACS Omega
|
April 14, 2020
Assessment of the DLPNO Binding Energies of Strongly Noncovalent Bonded Atmospheric Molecular Clusters
Gunnar Schmitz, Jonas Elm
Journal of Computational Chemistry
|
November 16, 2022
Adaptive regularized Gaussian process regression for application in the context of hydrogen adsorption on graphene sheets
Gunnar Schmitz, Bastian Schnieder
The Journal of Chemical Physics
|
July 2, 2018
Gaussian process regression to accelerate geometry optimizations relying on numerical differentiation
Gunnar Schmitz, Ove Christiansen
Journal of Chemical Theory and Computation
|
July 8, 2017
Accuracy of Frequencies Obtained with the Aid of Explicitly Correlated Wave Function Based Methods
Gunnar Schmitz, Ove Christiansen
The Journal of Chemical Physics
|
December 25, 2016
Perturbative triples correction for local pair natural orbital based explicitly correlated CCSD(F12*) using Laplace transformation techniques
Gunnar Schmitz, Christof Hättig
Journal of Chemical Theory and Computation
|
May 18, 2017
Accuracy of Explicitly Correlated Local PNO-CCSD(T)
Gunnar Schmitz, Christof Hättig
Physical Chemistry Chemical Physics : PCCP
|
March 30, 2012
Auxiliary basis sets for density-fitted correlated wavefunction calculations: weighted core-valence and ECP basis sets for post-d elements
Christof Hättig, Gunnar Schmitz, Jörg Kossmann
The Journal of Chemical Physics
|
July 1, 2019
Machine learning for potential energy surfaces: An extensive database and assessment of methods
Gunnar Schmitz, Ian Heide Godtliebsen, Ove Christiansen
The Journal of Chemical Physics
|
April 10, 2017
Atomic-batched tensor decomposed two-electron repulsion integrals
Gunnar Schmitz, Niels Kristian Madsen, Ove Christiansen
Physical Chemistry Chemical Physics : PCCP
|
September 13, 2014
Explicitly correlated PNO-MP2 and PNO-CCSD and their application to the S66 set and large molecular systems
Gunnar Schmitz, Christof Hättig, David P Tew
Page
of 3