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Stephan P A Sauer

Showing results (31-40 of 120) with videos related to

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Physical Chemistry Chemical Physics : PCCP|July 13, 2012
Improving the calculation of Electron Paramagnetic Resonance hyperfine coupling tensors for d-block metalsErik D Hedegård, Jacob Kongsted, Stephan P A Sauer
The Journal of Chemical Physics|August 3, 2018
Development of polarization consistent basis sets for spin-spin coupling constant calculations for the atoms Li, Be, Na, and MgPatrick A Aggelund, Stephan P A Sauer, Frank Jensen
Journal of Chemical Theory and Computation|November 25, 2015
Optimized Basis Sets for Calculation of Electron Paramagnetic Resonance Hyperfine Coupling Constants: aug-cc-pVTZ-J for the 3d Atoms Sc-ZnErik Donovan Hedegård, Jacob Kongsted, Stephan P A Sauer
The Journal of Chemical Physics|May 10, 2018
Z-dependence of mean excitation energies for second and third row atoms and their ionsStephan P A Sauer, John R Sabin, Jens Oddershede
The Journal of Physical Chemistry. A|July 14, 2006
Directional dependence of the mean excitation energy and spectral moments of the dipole oscillator strength distribution of glycine and its zwitterionStephan P A Sauer, Jens Oddershede, John R Sabin
Physical Chemistry Chemical Physics : PCCP|May 22, 2026
Benchmarking B3LYP, PBE0 and M06L for nuclear spin-spin couplings against CC3: influence of geometry optimizationElif Kucukefe, Rodrigo A Cormanich, Stephan P A Sauer
Physical Chemistry Chemical Physics : PCCP|November 1, 2012
Electric field gradients in Hg compounds: molecular orbital (MO) analysis and comparison of 4-component and 2-component (ZORA) methodsVaida Arcisauskaite, Stefan Knecht, Stephan P A Sauer, et al.
Journal of Chemical Theory and Computation|November 26, 2015
Definitive Benchmark Study of Ring Current Effects on Amide Proton Chemical ShiftsAnders S Christensen, Stephan P A Sauer, Jan H Jensen
International Journal of Molecular Sciences|March 28, 2024
The Importance of Anharmonicity and Solvent Effects on the OH Radical Attack on NucleobasesAnna Thorn Ekstrøm, Vera Staun Hansen, Stephan P A Sauer
Physical Chemistry Chemical Physics : PCCP|January 20, 2012
Fully relativistic coupled cluster and DFT study of electric field gradients at Hg in 199Hg compoundsVaida Arcisauskaite, Stefan Knecht, Stephan P A Sauer, et al.
Pageof 12

Showing results (31-40 of 120) with videos related to

Sort By:
Pageof 12
Physical Chemistry Chemical Physics : PCCP|July 13, 2012
Improving the calculation of Electron Paramagnetic Resonance hyperfine coupling tensors for d-block metalsErik D Hedegård, Jacob Kongsted, Stephan P A Sauer
The Journal of Chemical Physics|August 3, 2018
Development of polarization consistent basis sets for spin-spin coupling constant calculations for the atoms Li, Be, Na, and MgPatrick A Aggelund, Stephan P A Sauer, Frank Jensen
Journal of Chemical Theory and Computation|November 25, 2015
Optimized Basis Sets for Calculation of Electron Paramagnetic Resonance Hyperfine Coupling Constants: aug-cc-pVTZ-J for the 3d Atoms Sc-ZnErik Donovan Hedegård, Jacob Kongsted, Stephan P A Sauer
The Journal of Chemical Physics|May 10, 2018
Z-dependence of mean excitation energies for second and third row atoms and their ionsStephan P A Sauer, John R Sabin, Jens Oddershede
The Journal of Physical Chemistry. A|July 14, 2006
Directional dependence of the mean excitation energy and spectral moments of the dipole oscillator strength distribution of glycine and its zwitterionStephan P A Sauer, Jens Oddershede, John R Sabin
Physical Chemistry Chemical Physics : PCCP|May 22, 2026
Benchmarking B3LYP, PBE0 and M06L for nuclear spin-spin couplings against CC3: influence of geometry optimizationElif Kucukefe, Rodrigo A Cormanich, Stephan P A Sauer
Physical Chemistry Chemical Physics : PCCP|November 1, 2012
Electric field gradients in Hg compounds: molecular orbital (MO) analysis and comparison of 4-component and 2-component (ZORA) methodsVaida Arcisauskaite, Stefan Knecht, Stephan P A Sauer, et al.
Journal of Chemical Theory and Computation|November 26, 2015
Definitive Benchmark Study of Ring Current Effects on Amide Proton Chemical ShiftsAnders S Christensen, Stephan P A Sauer, Jan H Jensen
International Journal of Molecular Sciences|March 28, 2024
The Importance of Anharmonicity and Solvent Effects on the OH Radical Attack on NucleobasesAnna Thorn Ekstrøm, Vera Staun Hansen, Stephan P A Sauer
Physical Chemistry Chemical Physics : PCCP|January 20, 2012
Fully relativistic coupled cluster and DFT study of electric field gradients at Hg in 199Hg compoundsVaida Arcisauskaite, Stefan Knecht, Stephan P A Sauer, et al.
Pageof 12