Search research articles
Contact Us
Filters
Showing results (71-80 of 108) with videos related to
Page
of 11
Sort By:
The Journal of Organic Chemistry
|
November 18, 2006
1,3 Geminal interactions as the possible trend setting factors for C-H and C-C bond energies in alkanes. Support from a density functional theory based bond energy decomposition study
Mariusz Mitoraj, Hungjuan Zhu, Artur Michalak, et al.
Journal of the American Chemical Society
|
June 16, 2005
Theoretical analysis of factors controlling the nonalternating CO/C(2)H(4) copolymerization
Alicja Haras, Artur Michalak, Bernhard Rieger, et al.
Journal of Chemical Theory and Computation
|
December 1, 2015
The Calculation of NMR Chemical Shifts in Periodic Systems Based on Gauge Including Atomic Orbitals and Density Functional Theory
Dmitry Skachkov, Mykhaylo Krykunov, Eugene Kadantsev, et al.
The Journal of Chemical Physics
|
June 24, 2008
Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism. II. Calculation of A terms
Michael Seth, Mykhaylo Krykunov, Tom Ziegler, et al.
The Journal of Chemical Physics
|
December 3, 2008
A revised electronic Hessian for approximate time-dependent density functional theory
Tom Ziegler, Michael Seth, Mykhaylo Krykunov, et al.
Journal of Chemical Theory and Computation
|
November 21, 2015
Applications of Time Dependent and Time Independent Density Functional Theory to the First π to π* Transition in Cyanine Dyes
Hristina Zhekova, Mykhaylo Krykunov, Jochen Autschbach, et al.
Medizinische Klinik (Munich, Germany : 1983)
|
February 8, 2002
[Fever after travel to the tropics]
Tom Ziegler, Anja Schau, Christina Winkler, et al.
Journal of Chemical Theory and Computation
|
December 5, 2015
Evaluation of the SCF Combination of KS-DFT and 3D-RISM-KH; Solvation Effect on Conformational Equilibria, Tautomerization Energies, and Activation Barriers
David Casanova, Sergey Gusarov, Andriy Kovalenko, et al.
Journal of the American Chemical Society
|
September 13, 2002
Density functional theory study of redox pairs: 2. Influence of solvation and ion-pair formation on the redox behavior of cyclooctatetraene and nitrobenzene
Mu-Hyun Baik, Cynthia K Schauer, Tom Ziegler
The Journal of Chemical Physics
|
September 1, 2006
Time-dependent density functional study of the electronic potential energy curves and excitation spectrum of the oxygen molecule
Jingang Guan, Fan Wang, Tom Ziegler, et al.
Page
of 11
Search research articles
Search
Showing results (71-80 of 108) with videos related to
Sort By:
Page
of 11
The Journal of Organic Chemistry
|
November 18, 2006
1,3 Geminal interactions as the possible trend setting factors for C-H and C-C bond energies in alkanes. Support from a density functional theory based bond energy decomposition study
Mariusz Mitoraj, Hungjuan Zhu, Artur Michalak, et al.
Journal of the American Chemical Society
|
June 16, 2005
Theoretical analysis of factors controlling the nonalternating CO/C(2)H(4) copolymerization
Alicja Haras, Artur Michalak, Bernhard Rieger, et al.
Journal of Chemical Theory and Computation
|
December 1, 2015
The Calculation of NMR Chemical Shifts in Periodic Systems Based on Gauge Including Atomic Orbitals and Density Functional Theory
Dmitry Skachkov, Mykhaylo Krykunov, Eugene Kadantsev, et al.
The Journal of Chemical Physics
|
June 24, 2008
Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism. II. Calculation of A terms
Michael Seth, Mykhaylo Krykunov, Tom Ziegler, et al.
The Journal of Chemical Physics
|
December 3, 2008
A revised electronic Hessian for approximate time-dependent density functional theory
Tom Ziegler, Michael Seth, Mykhaylo Krykunov, et al.
Journal of Chemical Theory and Computation
|
November 21, 2015
Applications of Time Dependent and Time Independent Density Functional Theory to the First π to π* Transition in Cyanine Dyes
Hristina Zhekova, Mykhaylo Krykunov, Jochen Autschbach, et al.
Medizinische Klinik (Munich, Germany : 1983)
|
February 8, 2002
[Fever after travel to the tropics]
Tom Ziegler, Anja Schau, Christina Winkler, et al.
Journal of Chemical Theory and Computation
|
December 5, 2015
Evaluation of the SCF Combination of KS-DFT and 3D-RISM-KH; Solvation Effect on Conformational Equilibria, Tautomerization Energies, and Activation Barriers
David Casanova, Sergey Gusarov, Andriy Kovalenko, et al.
Journal of the American Chemical Society
|
September 13, 2002
Density functional theory study of redox pairs: 2. Influence of solvation and ion-pair formation on the redox behavior of cyclooctatetraene and nitrobenzene
Mu-Hyun Baik, Cynthia K Schauer, Tom Ziegler
The Journal of Chemical Physics
|
September 1, 2006
Time-dependent density functional study of the electronic potential energy curves and excitation spectrum of the oxygen molecule
Jingang Guan, Fan Wang, Tom Ziegler, et al.
Page
of 11