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Physical Chemistry Chemical Physics : PCCP
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October 11, 2007
Theory and computation of nuclear magnetic resonance parameters
Juha Vaara
The Journal of Chemical Physics
|
April 15, 2006
Comment on "Calculation of nuclear magnetic shieldings using an analytically differentiated relativistic shielding formula" [J. Chem. Phys. 123, 114102 (2005)]
Pekka Manninen, Juha Vaara
Journal of Computational Chemistry
|
January 19, 2006
Systematic Gaussian basis-set limit using completeness-optimized primitive sets. A case for magnetic properties
Pekka Manninen, Juha Vaara
Physical Chemistry Chemical Physics : PCCP
|
January 9, 2023
Computational NMR of the iron pyrazolylborate complexes [Tp<sub>2</sub>Fe]<sup>+</sup> and Tp<sub>2</sub>Fe including solvation and spin-crossover effects
Ari Pyykkönen, Juha Vaara
The Journal of Chemical Physics
|
November 15, 2006
Calculations of nuclear quadrupole coupling in noble gas-noble metal fluorides: interplay of relativistic and electron correlation effects
Perttu Lantto, Juha Vaara
The Journal of Physical Chemistry. B
|
March 13, 2024
Water Molecules Confined in Cryptophane Nanocages: Structures and Dynamics Driven by Hydrogen Bonding and Water Chains
Perttu Hilla, Juha Vaara
Physical Chemistry Chemical Physics : PCCP
|
December 5, 2025
Properties of CB7CB-D<sub>4</sub> as derived from <sup>129</sup>Xe and <sup>2</sup>H NMR experiments and computations
Jukka Jokisaari, Juha Vaara
Journal of Magnetic Resonance (San Diego, Calif. : 1997)
|
January 18, 2025
Rela<sup>2</sup>x: Analytic and automatic NMR relaxation theory
Perttu Hilla, Juha Vaara
Physical Chemistry Chemical Physics : PCCP
|
August 22, 2023
NMR chemical shift of confined <sup>129</sup>Xe: coordination number, paramagnetic channels and molecular dynamics in a cryptophane-A biosensor
Perttu Hilla, Juha Vaara
Physical Chemistry Chemical Physics : PCCP
|
August 25, 2018
Ab initio paramagnetic NMR shifts via point-dipole approximation in a large magnetic-anisotropy Co(ii) complex
Jiří Mareš, Juha Vaara
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Showing results (1-10 of 97) with videos related to
Sort By:
Page
of 10
Physical Chemistry Chemical Physics : PCCP
|
October 11, 2007
Theory and computation of nuclear magnetic resonance parameters
Juha Vaara
The Journal of Chemical Physics
|
April 15, 2006
Comment on "Calculation of nuclear magnetic shieldings using an analytically differentiated relativistic shielding formula" [J. Chem. Phys. 123, 114102 (2005)]
Pekka Manninen, Juha Vaara
Journal of Computational Chemistry
|
January 19, 2006
Systematic Gaussian basis-set limit using completeness-optimized primitive sets. A case for magnetic properties
Pekka Manninen, Juha Vaara
Physical Chemistry Chemical Physics : PCCP
|
January 9, 2023
Computational NMR of the iron pyrazolylborate complexes [Tp<sub>2</sub>Fe]<sup>+</sup> and Tp<sub>2</sub>Fe including solvation and spin-crossover effects
Ari Pyykkönen, Juha Vaara
The Journal of Chemical Physics
|
November 15, 2006
Calculations of nuclear quadrupole coupling in noble gas-noble metal fluorides: interplay of relativistic and electron correlation effects
Perttu Lantto, Juha Vaara
The Journal of Physical Chemistry. B
|
March 13, 2024
Water Molecules Confined in Cryptophane Nanocages: Structures and Dynamics Driven by Hydrogen Bonding and Water Chains
Perttu Hilla, Juha Vaara
Physical Chemistry Chemical Physics : PCCP
|
December 5, 2025
Properties of CB7CB-D<sub>4</sub> as derived from <sup>129</sup>Xe and <sup>2</sup>H NMR experiments and computations
Jukka Jokisaari, Juha Vaara
Journal of Magnetic Resonance (San Diego, Calif. : 1997)
|
January 18, 2025
Rela<sup>2</sup>x: Analytic and automatic NMR relaxation theory
Perttu Hilla, Juha Vaara
Physical Chemistry Chemical Physics : PCCP
|
August 22, 2023
NMR chemical shift of confined <sup>129</sup>Xe: coordination number, paramagnetic channels and molecular dynamics in a cryptophane-A biosensor
Perttu Hilla, Juha Vaara
Physical Chemistry Chemical Physics : PCCP
|
August 25, 2018
Ab initio paramagnetic NMR shifts via point-dipole approximation in a large magnetic-anisotropy Co(ii) complex
Jiří Mareš, Juha Vaara
Page
of 10