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The Journal of Chemical Physics
|
April 24, 2012
A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems
Holger Kruse, Stefan Grimme
Physical Chemistry Chemical Physics : PCCP
|
November 28, 2014
Towards biochemically relevant QM computations on nucleic acids: controlled electronic structure geometry optimization of nucleic acid structural motifs using penalty restraint functions
Holger Kruse, Jiří Šponer
The Journal of Physical Chemistry. A
|
September 28, 2019
Revisiting the Potential Energy Surface of the Stacked Cytosine Dimer: FNO-CCSD(T) Interaction Energies, SAPT Decompositions, and Benchmarking
Holger Kruse, Jiří Šponer
The Journal of Chemical Physics
|
June 8, 2020
Surprisingly broad applicability of the cc-pVnZ-F12 basis set for ground and excited states
Holger Kruse, Rafał Szabla, Jiří Šponer
Journal of Chemical Information and Modeling
|
August 20, 2019
Comment on "Evaluating Unexpectedly Short Non-covalent Distances in X-ray Crystal Structures of Proteins with Electronic Structure Analysis"
Holger Kruse, Jiri Sponer, Pascal Auffinger
Physical Chemistry Chemical Physics : PCCP
|
April 2, 2019
Interactions between cyclic nucleotides and common cations: an ab initio molecular dynamics study
Giuseppe Cassone, Holger Kruse, Jiri Sponer
The Journal of Organic Chemistry
|
November 17, 2012
Why the standard B3LYP/6-31G* model chemistry should not be used in DFT calculations of molecular thermochemistry: understanding and correcting the problem
Holger Kruse, Lars Goerigk, Stefan Grimme
Journal of Chemical Theory and Computation
|
November 19, 2015
QM Computations on Complete Nucleic Acids Building Blocks: Analysis of the Sarcin-Ricin RNA Motif Using DFT-D3, HF-3c, PM6-D3H, and MM Approaches
Holger Kruse, Marek Havrila, Jiřı Šponer
Journal of Chemical Theory and Computation
|
February 26, 2016
Derivation of Reliable Geometries in QM Calculations of DNA Structures: Explicit Solvent QM/MM and Restrained Implicit Solvent QM Optimizations of G-Quadruplexes
Konstantinos Gkionis, Holger Kruse, Jiří Šponer
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
November 25, 2011
Benchmarking density functional methods against the S66 and S66x8 datasets for non-covalent interactions
Lars Goerigk, Holger Kruse, Stefan Grimme
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of 4
Search research articles
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Showing results (1-10 of 39) with videos related to
Sort By:
Page
of 4
The Journal of Chemical Physics
|
April 24, 2012
A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems
Holger Kruse, Stefan Grimme
Physical Chemistry Chemical Physics : PCCP
|
November 28, 2014
Towards biochemically relevant QM computations on nucleic acids: controlled electronic structure geometry optimization of nucleic acid structural motifs using penalty restraint functions
Holger Kruse, Jiří Šponer
The Journal of Physical Chemistry. A
|
September 28, 2019
Revisiting the Potential Energy Surface of the Stacked Cytosine Dimer: FNO-CCSD(T) Interaction Energies, SAPT Decompositions, and Benchmarking
Holger Kruse, Jiří Šponer
The Journal of Chemical Physics
|
June 8, 2020
Surprisingly broad applicability of the cc-pVnZ-F12 basis set for ground and excited states
Holger Kruse, Rafał Szabla, Jiří Šponer
Journal of Chemical Information and Modeling
|
August 20, 2019
Comment on "Evaluating Unexpectedly Short Non-covalent Distances in X-ray Crystal Structures of Proteins with Electronic Structure Analysis"
Holger Kruse, Jiri Sponer, Pascal Auffinger
Physical Chemistry Chemical Physics : PCCP
|
April 2, 2019
Interactions between cyclic nucleotides and common cations: an ab initio molecular dynamics study
Giuseppe Cassone, Holger Kruse, Jiri Sponer
The Journal of Organic Chemistry
|
November 17, 2012
Why the standard B3LYP/6-31G* model chemistry should not be used in DFT calculations of molecular thermochemistry: understanding and correcting the problem
Holger Kruse, Lars Goerigk, Stefan Grimme
Journal of Chemical Theory and Computation
|
November 19, 2015
QM Computations on Complete Nucleic Acids Building Blocks: Analysis of the Sarcin-Ricin RNA Motif Using DFT-D3, HF-3c, PM6-D3H, and MM Approaches
Holger Kruse, Marek Havrila, Jiřı Šponer
Journal of Chemical Theory and Computation
|
February 26, 2016
Derivation of Reliable Geometries in QM Calculations of DNA Structures: Explicit Solvent QM/MM and Restrained Implicit Solvent QM Optimizations of G-Quadruplexes
Konstantinos Gkionis, Holger Kruse, Jiří Šponer
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
November 25, 2011
Benchmarking density functional methods against the S66 and S66x8 datasets for non-covalent interactions
Lars Goerigk, Holger Kruse, Stefan Grimme
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of 4