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Journal of Chemical Theory and Computation
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May 26, 2016
Impact of the Kohn-Sham Delocalization Error on the 4f Shell Localization and Population in Lanthanide Complexes
Thomas J Duignan, Jochen Autschbach
Journal of Chemical Theory and Computation
|
January 1, 2021
Electron-Nucleus Hyperfine Coupling Calculated from Restricted Active Space Wavefunctions and an Exact Two-Component Hamiltonian
Rulin Feng, Thomas J Duignan, Jochen Autschbach
Physical Chemistry Chemical Physics : PCCP
|
February 28, 2018
Calculation of linear and nonlinear optical properties of azobenzene derivatives with Kohn-Sham and coupled-cluster methods
Arun K Pal, Thomas J Duignan, Jochen Autschbach
The Journal of Physical Chemistry Letters
|
September 6, 2018
Ab Initio Study of Covalency in the Ground versus Core-Excited States and X-ray Absorption Spectra of Actinide Complexes
Dumitru-Claudiu Sergentu, Thomas J Duignan, Jochen Autschbach
Journal of Chemical Theory and Computation
|
July 13, 2017
Assessment of Tuned Range Separated Exchange Functionals for Spectroscopies and Properties of Uranium Complexes
Thomas J Duignan, Jochen Autschbach, Enrique Batista, et al.
Inorganic Chemistry
|
June 2, 2018
Influence of Substituents on the Electronic Structure of Mono- and Bis(phosphido) Thorium(IV) Complexes
Pokpong Rungthanaphatsophon, Thomas J Duignan, Alexander J Myers, et al.
Physical Chemistry Chemical Physics : PCCP
|
June 24, 2017
Magnetic circular dichroism of UCl<sub>6</sub><sup>-</sup> in the ligand-to-metal charge-transfer spectral region
Frédéric Gendron, Valerie E Fleischauer, Thomas J Duignan, et al.
Inorganic Chemistry
|
July 6, 2018
A Pseudotetrahedral Uranium(V) Complex
Aaron M Tondreau, Thomas J Duignan, Benjamin W Stein, et al.
Nature Communications
|
July 18, 2018
A diuranium carbide cluster stabilized inside a C<sub>80</sub> fullerene cage
Xingxing Zhang, Wanlu Li, Lai Feng, et al.
Page
of 1
Search research articles
Search
Showing results (1-10 of 9) with videos related to
Sort By:
Page
of 1
Journal of Chemical Theory and Computation
|
May 26, 2016
Impact of the Kohn-Sham Delocalization Error on the 4f Shell Localization and Population in Lanthanide Complexes
Thomas J Duignan, Jochen Autschbach
Journal of Chemical Theory and Computation
|
January 1, 2021
Electron-Nucleus Hyperfine Coupling Calculated from Restricted Active Space Wavefunctions and an Exact Two-Component Hamiltonian
Rulin Feng, Thomas J Duignan, Jochen Autschbach
Physical Chemistry Chemical Physics : PCCP
|
February 28, 2018
Calculation of linear and nonlinear optical properties of azobenzene derivatives with Kohn-Sham and coupled-cluster methods
Arun K Pal, Thomas J Duignan, Jochen Autschbach
The Journal of Physical Chemistry Letters
|
September 6, 2018
Ab Initio Study of Covalency in the Ground versus Core-Excited States and X-ray Absorption Spectra of Actinide Complexes
Dumitru-Claudiu Sergentu, Thomas J Duignan, Jochen Autschbach
Journal of Chemical Theory and Computation
|
July 13, 2017
Assessment of Tuned Range Separated Exchange Functionals for Spectroscopies and Properties of Uranium Complexes
Thomas J Duignan, Jochen Autschbach, Enrique Batista, et al.
Inorganic Chemistry
|
June 2, 2018
Influence of Substituents on the Electronic Structure of Mono- and Bis(phosphido) Thorium(IV) Complexes
Pokpong Rungthanaphatsophon, Thomas J Duignan, Alexander J Myers, et al.
Physical Chemistry Chemical Physics : PCCP
|
June 24, 2017
Magnetic circular dichroism of UCl<sub>6</sub><sup>-</sup> in the ligand-to-metal charge-transfer spectral region
Frédéric Gendron, Valerie E Fleischauer, Thomas J Duignan, et al.
Inorganic Chemistry
|
July 6, 2018
A Pseudotetrahedral Uranium(V) Complex
Aaron M Tondreau, Thomas J Duignan, Benjamin W Stein, et al.
Nature Communications
|
July 18, 2018
A diuranium carbide cluster stabilized inside a C<sub>80</sub> fullerene cage
Xingxing Zhang, Wanlu Li, Lai Feng, et al.
Page
of 1