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Chemistry (Weinheim an Der Bergstrasse, Germany)
|
February 10, 2021
Probing Multiconfigurational States by Spectroscopy: The Cerium XAS L<sub>3</sub> -edge Puzzle
Dumitru-Claudiu Sergentu, Corwin H Booth, Jochen Autschbach
Inorganic Chemistry
|
January 11, 2024
Inquiring <sup>199</sup>Hg NMR Parameters by Combining Ab Initio Molecular Dynamics and Relativistic NMR Calculations
Leonardo Araujo Schenberg, Lucas Colucci Ducati, Jochen Autschbach
Physical Chemistry Chemical Physics : PCCP
|
February 21, 2019
Magnetic circular dichroism spectra of transition metal complexes calculated from restricted active space wavefunctions
Yonaton N Heit, Dumitru-Claudiu Sergentu, Jochen Autschbach
The Journal of Organic Chemistry
|
July 30, 2009
Computational study on the selectivity of donor/acceptor-substituted rhodium carbenoids
Jørn Hansen, Jochen Autschbach, Huw M L Davies
Journal of Chemical Theory and Computation
|
November 22, 2018
Quadrupolar <sup>14</sup>N NMR Relaxation from Force-Field and Ab Initio Molecular Dynamics in Different Solvents
Adam Philips, Alex Marchenko, Lucas C Ducati, et al.
Inorganic Chemistry
|
November 8, 2021
Covalency of Trivalent Actinide Ions with Different Donor Ligands: Do Density Functional and Multiconfigurational Wavefunction Calculations Corroborate the Observed "Breaks"?
Xiaojuan Yu, Dumitru-Claudiu Sergentu, Rulin Feng, et al.
Physical Chemistry Chemical Physics : PCCP
|
October 27, 2016
Giant spin-orbit effects on <sup>1</sup>H and <sup>13</sup>C NMR shifts for uranium(vi) complexes revisited: role of the exchange-correlation response kernel, bonding analyses, and new predictions
Anja H Greif, Peter Hrobárik, Jochen Autschbach, et al.
The Journal of Physical Chemistry. A
|
October 27, 2006
Density functional study of the 13C NMR chemical shifts in small-to-medium-diameter infinite single-walled carbon nanotubes
Eva Zurek, Chris J Pickard, Brian Walczak, et al.
Chemistryopen
|
June 23, 2017
Electronic π-to-π* Excitations of Rhodamine Dyes Exhibit a Time-Dependent Kohn-Sham Theory "Cyanine Problem"
Barry Moore, Robert L Schrader, Karol Kowalski, et al.
Journal of Chemical Theory and Computation
|
July 19, 2017
Quadrupolar NMR Relaxation from ab Initio Molecular Dynamics: Improved Sampling and Cluster Models versus Periodic Calculations
Adam Philips, Alex Marchenko, Lionel A Truflandier, et al.
Page
of 36
Search research articles
Search
Showing results (151-160 of 357) with videos related to
Sort By:
Page
of 36
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
February 10, 2021
Probing Multiconfigurational States by Spectroscopy: The Cerium XAS L<sub>3</sub> -edge Puzzle
Dumitru-Claudiu Sergentu, Corwin H Booth, Jochen Autschbach
Inorganic Chemistry
|
January 11, 2024
Inquiring <sup>199</sup>Hg NMR Parameters by Combining Ab Initio Molecular Dynamics and Relativistic NMR Calculations
Leonardo Araujo Schenberg, Lucas Colucci Ducati, Jochen Autschbach
Physical Chemistry Chemical Physics : PCCP
|
February 21, 2019
Magnetic circular dichroism spectra of transition metal complexes calculated from restricted active space wavefunctions
Yonaton N Heit, Dumitru-Claudiu Sergentu, Jochen Autschbach
The Journal of Organic Chemistry
|
July 30, 2009
Computational study on the selectivity of donor/acceptor-substituted rhodium carbenoids
Jørn Hansen, Jochen Autschbach, Huw M L Davies
Journal of Chemical Theory and Computation
|
November 22, 2018
Quadrupolar <sup>14</sup>N NMR Relaxation from Force-Field and Ab Initio Molecular Dynamics in Different Solvents
Adam Philips, Alex Marchenko, Lucas C Ducati, et al.
Inorganic Chemistry
|
November 8, 2021
Covalency of Trivalent Actinide Ions with Different Donor Ligands: Do Density Functional and Multiconfigurational Wavefunction Calculations Corroborate the Observed "Breaks"?
Xiaojuan Yu, Dumitru-Claudiu Sergentu, Rulin Feng, et al.
Physical Chemistry Chemical Physics : PCCP
|
October 27, 2016
Giant spin-orbit effects on <sup>1</sup>H and <sup>13</sup>C NMR shifts for uranium(vi) complexes revisited: role of the exchange-correlation response kernel, bonding analyses, and new predictions
Anja H Greif, Peter Hrobárik, Jochen Autschbach, et al.
The Journal of Physical Chemistry. A
|
October 27, 2006
Density functional study of the 13C NMR chemical shifts in small-to-medium-diameter infinite single-walled carbon nanotubes
Eva Zurek, Chris J Pickard, Brian Walczak, et al.
Chemistryopen
|
June 23, 2017
Electronic π-to-π* Excitations of Rhodamine Dyes Exhibit a Time-Dependent Kohn-Sham Theory "Cyanine Problem"
Barry Moore, Robert L Schrader, Karol Kowalski, et al.
Journal of Chemical Theory and Computation
|
July 19, 2017
Quadrupolar NMR Relaxation from ab Initio Molecular Dynamics: Improved Sampling and Cluster Models versus Periodic Calculations
Adam Philips, Alex Marchenko, Lionel A Truflandier, et al.
Page
of 36