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The Journal of Physical Chemistry. A
|
August 11, 2011
Optical rotation calculated with time-dependent density functional theory: the OR45 benchmark
Monika Srebro, Niranjan Govind, Wibe A de Jong, et al.
Journal of Chemical Theory and Computation
|
November 18, 2015
Charge-Transfer Versus Charge-Transfer-Like Excitations Revisited
Barry Moore, Haitao Sun, Niranjan Govind, et al.
ACS Nano
|
February 12, 2009
Experimental and theoretical investigations of the thermodynamic stability of Ba-c(60) and K-C(60) compound clusters
Eva Zurek, Jochen Autschbach, Nikola Malinowski, et al.
The Journal of Chemical Physics
|
April 25, 2009
On the relation between time-dependent and variational density functional theory approaches for the determination of excitation energies and transition moments
Tom Ziegler, Michael Seth, Mykhaylo Krykunov, et al.
Journal of Computational Chemistry
|
April 7, 2025
Can Water Trigger Room-Temperature Formation of Benzofuran-2(3H)-one Scaffolds From Vinyldiazene Derivatives? Computational Insights Into an Unusual Cyclization
Ulviyya Askerova, Yusif Abdullayev, Namiq Shikhaliyev, et al.
Journal of Chemical Theory and Computation
|
November 19, 2015
Performance of an Optimally Tuned Range-Separated Hybrid Functional for 0-0 Electronic Excitation Energies
Denis Jacquemin, Barry Moore, Aurélien Planchat, et al.
Journal of the American Chemical Society
|
April 25, 2002
Periodic trends in indirect nuclear spin-spin coupling tensors: relativistic density functional calculations for interhalogen diatomics
David L Bryce, Roderick E Wasylishen, Jochen Autschbach, et al.
Optics Express
|
July 1, 2010
Microscopic cascading of second-order molecular nonlinearity: New design principles for enhancing third-order nonlinearity
Alexander Baev, Jochen Autschbach, Robert W Boyd, et al.
Chemistryopen
|
May 18, 2022
Optical Activity of Spin-Forbidden Electronic Transitions in Metal Complexes from Time-Dependent Density Functional Theory with Spin-Orbit Coupling
Herbert D Ludowieg, Monika Srebro-Hooper, Jeanne Crassous, et al.
The Journal of Chemical Physics
|
April 17, 2008
Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism: calculation of B terms
Michael Seth, Mykhaylo Krykunov, Tom Ziegler, et al.
Page
of 36
Search research articles
Search
Showing results (171-180 of 357) with videos related to
Sort By:
Page
of 36
The Journal of Physical Chemistry. A
|
August 11, 2011
Optical rotation calculated with time-dependent density functional theory: the OR45 benchmark
Monika Srebro, Niranjan Govind, Wibe A de Jong, et al.
Journal of Chemical Theory and Computation
|
November 18, 2015
Charge-Transfer Versus Charge-Transfer-Like Excitations Revisited
Barry Moore, Haitao Sun, Niranjan Govind, et al.
ACS Nano
|
February 12, 2009
Experimental and theoretical investigations of the thermodynamic stability of Ba-c(60) and K-C(60) compound clusters
Eva Zurek, Jochen Autschbach, Nikola Malinowski, et al.
The Journal of Chemical Physics
|
April 25, 2009
On the relation between time-dependent and variational density functional theory approaches for the determination of excitation energies and transition moments
Tom Ziegler, Michael Seth, Mykhaylo Krykunov, et al.
Journal of Computational Chemistry
|
April 7, 2025
Can Water Trigger Room-Temperature Formation of Benzofuran-2(3H)-one Scaffolds From Vinyldiazene Derivatives? Computational Insights Into an Unusual Cyclization
Ulviyya Askerova, Yusif Abdullayev, Namiq Shikhaliyev, et al.
Journal of Chemical Theory and Computation
|
November 19, 2015
Performance of an Optimally Tuned Range-Separated Hybrid Functional for 0-0 Electronic Excitation Energies
Denis Jacquemin, Barry Moore, Aurélien Planchat, et al.
Journal of the American Chemical Society
|
April 25, 2002
Periodic trends in indirect nuclear spin-spin coupling tensors: relativistic density functional calculations for interhalogen diatomics
David L Bryce, Roderick E Wasylishen, Jochen Autschbach, et al.
Optics Express
|
July 1, 2010
Microscopic cascading of second-order molecular nonlinearity: New design principles for enhancing third-order nonlinearity
Alexander Baev, Jochen Autschbach, Robert W Boyd, et al.
Chemistryopen
|
May 18, 2022
Optical Activity of Spin-Forbidden Electronic Transitions in Metal Complexes from Time-Dependent Density Functional Theory with Spin-Orbit Coupling
Herbert D Ludowieg, Monika Srebro-Hooper, Jeanne Crassous, et al.
The Journal of Chemical Physics
|
April 17, 2008
Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism: calculation of B terms
Michael Seth, Mykhaylo Krykunov, Tom Ziegler, et al.
Page
of 36