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The Journal of Physical Chemistry. A
|
December 12, 2023
Comparison of Computational Strategies for the Calculation of the Electronic Coupling in Intermolecular Energy and Electron Transport Processes
Xavier López, Aitor Sánchez-Mansilla, Carmen Sousa, et al.
Journal of Chemical Theory and Computation
|
July 12, 2021
Q-Force: Quantum Mechanically Augmented Molecular Force Fields
Selim Sami, Maximilian F S J Menger, Shirin Faraji, et al.
Journal of Chemical Theory and Computation
|
September 30, 2016
Improving the Force Field Description of Tyrosine-Choline Cation-π Interactions: QM Investigation of Phenol-N(Me)<sub>4</sub><sup>+</sup> Interactions
Hanif M Khan, Cédric Grauffel, Ria Broer, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
November 9, 2013
Ultrafast deactivation mechanism of the excited singlet in the light-induced spin crossover of [Fe(2,2'-bipyridine)3]2+
Carmen Sousa, Coen de Graaf, Andrii Rudavskyi, et al.
Physical Chemistry Chemical Physics : PCCP
|
July 26, 2018
The magnetic fingerprint of dithiazolyl-based molecule magnets
Tommaso Francese, Jordi Ribas-Arino, Juan J Novoa, et al.
Journal of the American Chemical Society
|
September 12, 2019
Singlet Fission Rate: Optimized Packing of a Molecular Pair. Ethylene as a Model
Alexandr Zaykov, Petr Felkel, Eric A Buchanan, et al.
The Journal of Physical Chemistry. C, Nanomaterials and Interfaces
|
November 25, 2022
Strategies for Enhancing the Dielectric Constant of Organic Materials
Selim Sami, Riccardo Alessandri, Jeff B W Wijaya, et al.
Biophysical Chemistry
|
July 27, 2013
Molecular flexibility and structural instabilities in crystalline l-methionine
Jennifer Fischer, José A Lima, Paulo T C Freire, et al.
The Journal of Physical Chemistry. A
|
June 3, 2008
Prediction of the equilibrium structures and photomagnetic properties of the Prussian blue analogue RbMn[Fe(CN)6] by density functional theory
Javier Luzon, Miguel Castro, Esther J M Vertelman, et al.
The Journal of Physical Chemistry. A
|
October 10, 2022
Memorial Viewpoint for Joop van Lenthe
Gabriel G Balint-Kurti, Ria Broer, Peter H M Budzelaar, et al.
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of 4
Search research articles
Search
Showing results (21-30 of 32) with videos related to
Sort By:
Page
of 4
The Journal of Physical Chemistry. A
|
December 12, 2023
Comparison of Computational Strategies for the Calculation of the Electronic Coupling in Intermolecular Energy and Electron Transport Processes
Xavier López, Aitor Sánchez-Mansilla, Carmen Sousa, et al.
Journal of Chemical Theory and Computation
|
July 12, 2021
Q-Force: Quantum Mechanically Augmented Molecular Force Fields
Selim Sami, Maximilian F S J Menger, Shirin Faraji, et al.
Journal of Chemical Theory and Computation
|
September 30, 2016
Improving the Force Field Description of Tyrosine-Choline Cation-π Interactions: QM Investigation of Phenol-N(Me)<sub>4</sub><sup>+</sup> Interactions
Hanif M Khan, Cédric Grauffel, Ria Broer, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
November 9, 2013
Ultrafast deactivation mechanism of the excited singlet in the light-induced spin crossover of [Fe(2,2'-bipyridine)3]2+
Carmen Sousa, Coen de Graaf, Andrii Rudavskyi, et al.
Physical Chemistry Chemical Physics : PCCP
|
July 26, 2018
The magnetic fingerprint of dithiazolyl-based molecule magnets
Tommaso Francese, Jordi Ribas-Arino, Juan J Novoa, et al.
Journal of the American Chemical Society
|
September 12, 2019
Singlet Fission Rate: Optimized Packing of a Molecular Pair. Ethylene as a Model
Alexandr Zaykov, Petr Felkel, Eric A Buchanan, et al.
The Journal of Physical Chemistry. C, Nanomaterials and Interfaces
|
November 25, 2022
Strategies for Enhancing the Dielectric Constant of Organic Materials
Selim Sami, Riccardo Alessandri, Jeff B W Wijaya, et al.
Biophysical Chemistry
|
July 27, 2013
Molecular flexibility and structural instabilities in crystalline l-methionine
Jennifer Fischer, José A Lima, Paulo T C Freire, et al.
The Journal of Physical Chemistry. A
|
June 3, 2008
Prediction of the equilibrium structures and photomagnetic properties of the Prussian blue analogue RbMn[Fe(CN)6] by density functional theory
Javier Luzon, Miguel Castro, Esther J M Vertelman, et al.
The Journal of Physical Chemistry. A
|
October 10, 2022
Memorial Viewpoint for Joop van Lenthe
Gabriel G Balint-Kurti, Ria Broer, Peter H M Budzelaar, et al.
Page
of 4