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The Journal of Chemical Physics
|
January 9, 2022
A tale of two vectors: A Lanczos algorithm for calculating RPA mean excitation energies
Luna Zamok, Sonia Coriani, Stephan P A Sauer
The Journal of Chemical Physics
|
October 19, 2010
Benchmarking NMR indirect nuclear spin-spin coupling constants: SOPPA, SOPPA(CC2), and SOPPA(CCSD) versus CCSD
Hanna Kjaer, Stephan P A Sauer, Jacob Kongsted
The Journal of Chemical Physics
|
April 28, 2007
Gauge invariant calculations of nuclear magnetic shielding constants using the continuous transformation of the origin of the current density approach. II. Density functional and coupled cluster theory
Andrea Ligabue, Stephan P A Sauer, Paolo Lazzeretti
Magnetic Resonance in Chemistry : MRC
|
February 14, 2025
RPA(D) and HRPA(D): Calculating NMR Spin-Spin Coupling Constants in Free Amino Acid Residues
Christoffer H S Møller, Stephan P A Sauer
Journal of Chemical Theory and Computation
|
December 20, 2016
Importance of Triples Contributions to NMR Spin-Spin Coupling Constants Computed at the CC3 and CCSDT Levels
Rasmus Faber, Stephan P A Sauer, Jürgen Gauss
Journal of Computational Chemistry
|
September 29, 2011
The coupling constant polarizability and hyperpolarizabilty of 1J(NH) in N-methylacetamide, and its application for the multipole spin-spin coupling constant polarizability/reaction field approach to solvation
Hanna Kjaer, Stephan P A Sauer, Jacob Kongsted
Magnetic Resonance in Chemistry : MRC
|
May 22, 2024
On the geometry dependence of the nuclear magnetic resonance chemical shift of mercury in thiolate complexes: A relativistic density functional theory study
Haide Wu, Lars Hemmingsen, Stephan P A Sauer
Journal of Chemical Theory and Computation
|
November 20, 2015
Validating and Analyzing EPR Hyperfine Coupling Constants with Density Functional Theory
Erik D Hedegård, Jacob Kongsted, Stephan P A Sauer
The Journal of Chemical Physics
|
March 25, 2006
Two-photon absorption cross sections: an investigation of the accuracy of calculated absolute and relative values
Christian B Nielsen, Sten Rettrup, Stephan P A Sauer
Inorganic Chemistry
|
November 29, 2024
<sup>199</sup>Hg NMR Shielding and Chemical Shifts of 2-, 3-, and 4-Coordinate Hg(II)-Thiolate Species
Louise M Jessen, Stephan P A Sauer, Lars Hemmingsen
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of 12
Search research articles
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Showing results (21-30 of 120) with videos related to
Sort By:
Page
of 12
The Journal of Chemical Physics
|
January 9, 2022
A tale of two vectors: A Lanczos algorithm for calculating RPA mean excitation energies
Luna Zamok, Sonia Coriani, Stephan P A Sauer
The Journal of Chemical Physics
|
October 19, 2010
Benchmarking NMR indirect nuclear spin-spin coupling constants: SOPPA, SOPPA(CC2), and SOPPA(CCSD) versus CCSD
Hanna Kjaer, Stephan P A Sauer, Jacob Kongsted
The Journal of Chemical Physics
|
April 28, 2007
Gauge invariant calculations of nuclear magnetic shielding constants using the continuous transformation of the origin of the current density approach. II. Density functional and coupled cluster theory
Andrea Ligabue, Stephan P A Sauer, Paolo Lazzeretti
Magnetic Resonance in Chemistry : MRC
|
February 14, 2025
RPA(D) and HRPA(D): Calculating NMR Spin-Spin Coupling Constants in Free Amino Acid Residues
Christoffer H S Møller, Stephan P A Sauer
Journal of Chemical Theory and Computation
|
December 20, 2016
Importance of Triples Contributions to NMR Spin-Spin Coupling Constants Computed at the CC3 and CCSDT Levels
Rasmus Faber, Stephan P A Sauer, Jürgen Gauss
Journal of Computational Chemistry
|
September 29, 2011
The coupling constant polarizability and hyperpolarizabilty of 1J(NH) in N-methylacetamide, and its application for the multipole spin-spin coupling constant polarizability/reaction field approach to solvation
Hanna Kjaer, Stephan P A Sauer, Jacob Kongsted
Magnetic Resonance in Chemistry : MRC
|
May 22, 2024
On the geometry dependence of the nuclear magnetic resonance chemical shift of mercury in thiolate complexes: A relativistic density functional theory study
Haide Wu, Lars Hemmingsen, Stephan P A Sauer
Journal of Chemical Theory and Computation
|
November 20, 2015
Validating and Analyzing EPR Hyperfine Coupling Constants with Density Functional Theory
Erik D Hedegård, Jacob Kongsted, Stephan P A Sauer
The Journal of Chemical Physics
|
March 25, 2006
Two-photon absorption cross sections: an investigation of the accuracy of calculated absolute and relative values
Christian B Nielsen, Sten Rettrup, Stephan P A Sauer
Inorganic Chemistry
|
November 29, 2024
<sup>199</sup>Hg NMR Shielding and Chemical Shifts of 2-, 3-, and 4-Coordinate Hg(II)-Thiolate Species
Louise M Jessen, Stephan P A Sauer, Lars Hemmingsen
Page
of 12