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Stephan P A Sauer

Showing results (71-80 of 120) with videos related to

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Journal of Computational Chemistry|May 1, 2021
The best density functional theory functional for the prediction of <sup>1</sup> H and <sup>13</sup> C chemical shifts of protonated alkylpyrrolesSarah L V Zahn, Ole Hammerich, Poul Erik Hansen, et al.
The Journal of Chemical Physics|December 20, 2012
Symmetry, vibrational energy redistribution and vibronic coupling: the internal conversion processes of cycloketonesThomas S Kuhlman, Stephan P A Sauer, Theis I Sølling, et al.
Magnetic Resonance in Chemistry : MRC|March 10, 2011
From CCSD(T)/aug-cc-pVTZ-J to CCSD(T) complete basis set limit isotropic nuclear magnetic shieldings via affordable DFT/CBS calculationsTeobald Kupka, Michał Stachów, Marzena Nieradka, et al.
Chemical Science|February 10, 2025
Understanding and mitigating noise in molecular quantum linear response for spectroscopic properties on quantum computersKarl Michael Ziems, Erik Rosendahl Kjellgren, Stephan P A Sauer, et al.
Organic & Biomolecular Chemistry|November 20, 2014
Anion binding by biotin[6]uril in waterMicke Lisbjerg, Bjarne E Nielsen, Birgitte O Milhøj, et al.
Physical Chemistry Chemical Physics : PCCP|April 20, 2023
Calculation of electric field gradients in Cd(II) model complexes of the CueR protein metal siteCatriona A O'Shea, Rasmus Fromsejer, Stephan P A Sauer, et al.
Organic Letters|May 10, 2011
An isofagomine analogue with an amidine at the pseudoanomeric positionEmil Lindbäck, Oscar López, José G Fernández-Bolaños, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)|October 14, 2017
Relativistic DFT Calculations of Hyperfine Coupling Constants in 5d Hexafluorido Complexes: [ReF<sub>6</sub> ]<sup>2-</sup> and [IrF<sub>6</sub> ]<sup>2</sup>Pi A B Haase, Michal Repisky, Stanislav Komorovsky, et al.
Journal of Molecular Modeling|February 22, 2018
Theoretical study of the NMR chemical shift of Xe in supercritical conditionEvanildo G Lacerda, Stephan P A Sauer, Kurt V Mikkelsen, et al.
Journal of Computational Chemistry|October 28, 2015
Spin-orbit ZORA and four-component Dirac-Coulomb estimation of relativistic corrections to isotropic nuclear shieldings and chemical shifts of noble gas dimersMarzena Jankowska, Teobald Kupka, Leszek Stobiński, et al.
Pageof 12

Showing results (71-80 of 120) with videos related to

Sort By:
Pageof 12
Journal of Computational Chemistry|May 1, 2021
The best density functional theory functional for the prediction of <sup>1</sup> H and <sup>13</sup> C chemical shifts of protonated alkylpyrrolesSarah L V Zahn, Ole Hammerich, Poul Erik Hansen, et al.
The Journal of Chemical Physics|December 20, 2012
Symmetry, vibrational energy redistribution and vibronic coupling: the internal conversion processes of cycloketonesThomas S Kuhlman, Stephan P A Sauer, Theis I Sølling, et al.
Magnetic Resonance in Chemistry : MRC|March 10, 2011
From CCSD(T)/aug-cc-pVTZ-J to CCSD(T) complete basis set limit isotropic nuclear magnetic shieldings via affordable DFT/CBS calculationsTeobald Kupka, Michał Stachów, Marzena Nieradka, et al.
Chemical Science|February 10, 2025
Understanding and mitigating noise in molecular quantum linear response for spectroscopic properties on quantum computersKarl Michael Ziems, Erik Rosendahl Kjellgren, Stephan P A Sauer, et al.
Organic & Biomolecular Chemistry|November 20, 2014
Anion binding by biotin[6]uril in waterMicke Lisbjerg, Bjarne E Nielsen, Birgitte O Milhøj, et al.
Physical Chemistry Chemical Physics : PCCP|April 20, 2023
Calculation of electric field gradients in Cd(II) model complexes of the CueR protein metal siteCatriona A O'Shea, Rasmus Fromsejer, Stephan P A Sauer, et al.
Organic Letters|May 10, 2011
An isofagomine analogue with an amidine at the pseudoanomeric positionEmil Lindbäck, Oscar López, José G Fernández-Bolaños, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)|October 14, 2017
Relativistic DFT Calculations of Hyperfine Coupling Constants in 5d Hexafluorido Complexes: [ReF<sub>6</sub> ]<sup>2-</sup> and [IrF<sub>6</sub> ]<sup>2</sup>Pi A B Haase, Michal Repisky, Stanislav Komorovsky, et al.
Journal of Molecular Modeling|February 22, 2018
Theoretical study of the NMR chemical shift of Xe in supercritical conditionEvanildo G Lacerda, Stephan P A Sauer, Kurt V Mikkelsen, et al.
Journal of Computational Chemistry|October 28, 2015
Spin-orbit ZORA and four-component Dirac-Coulomb estimation of relativistic corrections to isotropic nuclear shieldings and chemical shifts of noble gas dimersMarzena Jankowska, Teobald Kupka, Leszek Stobiński, et al.
Pageof 12