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Magnetic Resonance in Chemistry : MRC
|
June 11, 2013
Estimation of isotropic nuclear magnetic shieldings in the CCSD(T) and MP2 complete basis set limit using affordable correlation calculations
Teobald Kupka, Michał Stachów, Jakub Kaminsky, et al.
Journal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry
|
June 29, 2004
First principle calculations of (113)Cd chemical shifts for proteins and model systems
Lars Hemmingsen, Lars Olsen, Jens Antony, et al.
Journal of Chemical Theory and Computation
|
November 29, 2024
On the Performance of Second-Order Polarization Propagator Methods in the Calculation of <sup>1</sup><i>J</i><sub>FC</sub> and <i></i><sub>FH</sub> NMR Spin-Spin Coupling Constants
Marinella de Giovanetti, Rodrigo A Cormanich, Stephan P A Sauer
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
November 27, 2024
Unraveling the Mechanism of Stereospecific Self-Promoted N-Glycosylations
Natasha Videcrantz Faurschou, Stephan P A Sauer, Christian Marcus Pedersen
The Journal of Chemical Physics
|
January 3, 2016
On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constants
M Natalia C Zarycz, Patricio F Provasi, Stephan P A Sauer
Journal of Molecular Modeling
|
October 22, 2011
Estimating the carbonyl anharmonic vibrational frequency from affordable harmonic frequency calculations
Aneta Buczek, Teobald Kupka, Stephan P A Sauer, et al.
The Journal of Chemical Physics
|
August 3, 2011
Nuclear magnetic resonance shielding constants and chemical shifts in linear 199Hg compounds: a comparison of three relativistic computational methods
Vaida Arcisauskaite, Juan I Melo, Lars Hemmingsen, et al.
Journal of Chemical Theory and Computation
|
December 2, 2015
On the Accuracy of Density Functional Theory to Predict Shifts in Nuclear Magnetic Resonance Shielding Constants due to Hydrogen Bonding
Jacob Kongsted, Kestutis Aidas, Kurt V Mikkelsen, et al.
The Journal of Chemical Physics
|
October 24, 2014
Communication: Localized molecular orbital analysis of the effect of electron correlation on the anomalous isotope effect in the NMR spin-spin coupling constant in methane
M Natalia C Zarycz, Stephan P A Sauer, Patricio F Provasi
Journal of Chemical Theory and Computation
|
April 18, 2020
Benchmarking Correlated Methods for Frequency-Dependent Polarizabilities: Aromatic Molecules with the CC3, CCSD, CC2, SOPPA, SOPPA(CC2), and SOPPA(CCSD) Methods
Maria W Jørgensen, Rasmus Faber, Andrea Ligabue, et al.
Page
of 12
Search research articles
Search
Showing results (41-50 of 120) with videos related to
Sort By:
Page
of 12
Magnetic Resonance in Chemistry : MRC
|
June 11, 2013
Estimation of isotropic nuclear magnetic shieldings in the CCSD(T) and MP2 complete basis set limit using affordable correlation calculations
Teobald Kupka, Michał Stachów, Jakub Kaminsky, et al.
Journal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry
|
June 29, 2004
First principle calculations of (113)Cd chemical shifts for proteins and model systems
Lars Hemmingsen, Lars Olsen, Jens Antony, et al.
Journal of Chemical Theory and Computation
|
November 29, 2024
On the Performance of Second-Order Polarization Propagator Methods in the Calculation of <sup>1</sup><i>J</i><sub>FC</sub> and <i></i><sub>FH</sub> NMR Spin-Spin Coupling Constants
Marinella de Giovanetti, Rodrigo A Cormanich, Stephan P A Sauer
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
November 27, 2024
Unraveling the Mechanism of Stereospecific Self-Promoted N-Glycosylations
Natasha Videcrantz Faurschou, Stephan P A Sauer, Christian Marcus Pedersen
The Journal of Chemical Physics
|
January 3, 2016
On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constants
M Natalia C Zarycz, Patricio F Provasi, Stephan P A Sauer
Journal of Molecular Modeling
|
October 22, 2011
Estimating the carbonyl anharmonic vibrational frequency from affordable harmonic frequency calculations
Aneta Buczek, Teobald Kupka, Stephan P A Sauer, et al.
The Journal of Chemical Physics
|
August 3, 2011
Nuclear magnetic resonance shielding constants and chemical shifts in linear 199Hg compounds: a comparison of three relativistic computational methods
Vaida Arcisauskaite, Juan I Melo, Lars Hemmingsen, et al.
Journal of Chemical Theory and Computation
|
December 2, 2015
On the Accuracy of Density Functional Theory to Predict Shifts in Nuclear Magnetic Resonance Shielding Constants due to Hydrogen Bonding
Jacob Kongsted, Kestutis Aidas, Kurt V Mikkelsen, et al.
The Journal of Chemical Physics
|
October 24, 2014
Communication: Localized molecular orbital analysis of the effect of electron correlation on the anomalous isotope effect in the NMR spin-spin coupling constant in methane
M Natalia C Zarycz, Stephan P A Sauer, Patricio F Provasi
Journal of Chemical Theory and Computation
|
April 18, 2020
Benchmarking Correlated Methods for Frequency-Dependent Polarizabilities: Aromatic Molecules with the CC3, CCSD, CC2, SOPPA, SOPPA(CC2), and SOPPA(CCSD) Methods
Maria W Jørgensen, Rasmus Faber, Andrea Ligabue, et al.
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of 12