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The Journal of Chemical Physics|August 24, 2010
On the calculation of charge transfer transitions with standard density functionals using constrained variational density functional theoryTom Ziegler, Mykhaylo KrykunovJournal of Chemical Theory and Computation|November 20, 2015
Self-consistent Formulation of Constricted Variational Density Functional Theory with Orbital Relaxation. Implementation and ApplicationsMykhaylo Krykunov, Tom ZieglerJournal of Chemical Theory and Computation|November 26, 2015
Accurate Theoretical Description of the (1)La and (1)Lb Excited States in Acenes Using the All Order Constricted Variational Density Functional Theory Method and the Local Density ApproximationMykhaylo Krykunov, Stefan Grimme, Tom ZieglerJournal of Chemical Theory and Computation|November 18, 2015
Applications of Time-Dependent and Time-Independent Density Functional Theory to Electronic Transitions in Tetrahedral d(0) Metal OxidesIssaka Seidu, Mykhaylo Krykunov, Tom ZieglerThe Journal of Physical Chemistry. A|October 17, 2014
Applications of time-dependent and time-independent density functional theory to Rydberg transitionsIssaka Seidu, Mykhaylo Krykunov, Tom ZieglerJournal of Chemical Theory and Computation|November 26, 2015
The Application of Constricted Variational Density Functional Theory to Excitations Involving Electron Transitions from Occupied Lone-Pair Orbitals to Virtual π* OrbitalsTom Ziegler, Mykhaylo Krykunov, John CullenJournal of Chemical Theory and Computation|November 21, 2015
Derivation of the RPA (Random Phase Approximation) Equation of ATDDFT (Adiabatic Time Dependent Density Functional Ground State Response Theory) from an Excited State Variational Approach Based on the Ground State FunctionalTom Ziegler, Mykhaylo Krykunov, Jochen AutschbachThe Journal of Chemical Physics|April 3, 2012
The implementation of a self-consistent constricted variational density functional theory for the description of excited statesTom Ziegler, Mykhaylo Krykunov, John CullenThe Journal of Chemical Physics|May 17, 2014
Introducing constricted variational density functional theory in its relaxed self-consistent formulation (RSCF-CV-DFT) as an alternative to adiabatic time dependent density functional theory for studies of charge transfer transitionsMykhaylo Krykunov, Mike Seth, Tom ZieglerThe Journal of Physical Chemistry. A|September 8, 2009
Implementation of a hybrid DFT method for calculating NMR shieldings using Slater-type orbitals with spin-orbital coupling included. Applications to 187Os, 195Pt, and 13C in heavy-metal complexesMykhaylo Krykunov, Tom Ziegler, Erik van LenthePageof 12