Showing results (131-140 of 167) with videos related to
Sort By:
Pageof 17
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 TheoryDmitry 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 termsMichael 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 theoryTom 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 DyesHristina 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 BarriersDavid 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 nitrobenzeneMu-Hyun Baik, Cynthia K Schauer, Tom ZieglerThe Journal of Chemical Physics|September 1, 2006
Time-dependent density functional study of the electronic potential energy curves and excitation spectrum of the oxygen moleculeJingang Guan, Fan Wang, Tom Ziegler, et al.Dalton Transactions (Cambridge, England : 2003)|June 14, 2024
Molecular engineering of 3-arylated tetrazo[1,2-b]indazoles: divergent synthesis and structure-property relationshipsAsmae Bousfiha, Oumaima Abidi, Louis Lemetayer, et al.Inorganic Chemistry|April 25, 2008
Magnetic circular dichroism of phthalocyanine (m=mg, zn) and tetraazaporphyrin (m=mg, zn, ni) metal complexes. A computational study based on time-dependent density functional theoryG A Peralta, Michael Seth, Hristina Zhekova, et al.Pageof 17