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Journal 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 25, 2015
Introduction of a New Theory for the Calculation of Magnetic Coupling Based on Spin-Flip Constricted Variational Density Functional Theory. Application to Trinuclear Copper Complexes which Model the Native Intermediate in Multicopper OxidasesHristina Zhekova, Michel Seth, Tom ZieglerThe Journal of Physical Chemistry. A|February 13, 2008
Bond orbitals from chemical valence theoryArtur Michalak, Mariusz Mitoraj, Tom ZieglerJournal 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 AutschbachChemical Science|June 24, 2021
Reappraising Schmidpeter's bis(iminophosphoranyl)phosphides: coordination to transition metals and bonding analysisAdrien T Normand, E Daiann Sosa Carrizo, Corentin Magnoux, et al.Journal of Chemical Theory and Computation|November 27, 2015
A Combined Charge and Energy Decomposition Scheme for Bond AnalysisMariusz P Mitoraj, Artur Michalak, Tom ZieglerJournal of the American Chemical Society|April 17, 2003
A theoretical study of the large Hg-Hg spin-spin coupling constants in Hg(2)(2+), Hg(3)(2+), and Hg(2)(2+)-crown ether complexesJochen Autschbach, Ciprian D Igna, Tom ZieglerThe Journal of Physical Chemistry. A|July 13, 2006
The influence of solvation and finite temperatures on theWittig reaction: A theoretical studyMichael Seth, Hans Martin Senn, Tom ZieglerThe Journal of Chemical Physics|November 18, 2011
Calculation of the exchange coupling constants of copper binuclear systems based on spin-flip constricted variational density functional theoryHristina R Zhekova, Michael Seth, Tom ZieglerJournal of the American Chemical Society|January 20, 2005
On the origin of optical activity in tris-diamine complexes of Co(III) and Rh(III): a simple model based on time-dependent density function theoryFrancisco Elias Jorge, Jochen Autschbach, Tom ZieglerPageof 17