Showing results (41-50 of 92) with videos related to
Sort By:
Pageof 10
The Journal of Physical Chemistry. A|October 6, 2007
A density functional study of the various forms of UN4O12 containing uranyl nitrateJoel J Berard, Grigory A Shamov, Georg SchreckenbachPhysical Chemistry Chemical Physics : PCCP|September 15, 2021
Prediction of beryllium clusters (Be; n = 3-25) from first principlesBehnaz Abyaz, Zabiollah Mahdavifar, Georg Schreckenbach, et al.Dalton Transactions (Cambridge, England : 2003)|June 15, 2022
Chemical bonding in actinyl(V/VI) dipyriamethyrin complexes for the actinide series from americium to californium: a computational investigationAbigail Jennifer G, Yang Gao, Georg Schreckenbach, et al.Journal of Chemical Theory and Computation|December 1, 2015
Performance of the Empirical Dispersion Corrections to Density Functional Theory: Thermodynamics of Hydrocarbon Isomerizations and Olefin Monomer Insertion ReactionsGrigory A Shamov, Peter H M Budzelaar, Georg SchreckenbachInorganic Chemistry|April 27, 2023
Periodic Trends in the Stabilization of Actinyls in Their Higher Oxidation States Using Pyrrophen LigandsAbigail Jennifer G, Yang Gao, Georg Schreckenbach, et al.Journal of Chemical Theory and Computation|May 21, 2026
How Do Virtual Orbitals Influence Charge-Transfer Excitations in ΔSCF Calculations? Insights from Constricted Variational DFTDavid Samuvel Michael, José Ramón Gárate Ruiz, Georg SchreckenbachJournal of Chemical Theory and Computation|December 1, 2015
Stability of Hydrocarbons of the Polyhedrane Family Containing Bridged CH Groups: A Case of Failure of the Colle-Salvetti Correlation Density FunctionalsGrigory A Shamov, Georg Schreckenbach, Peter H M BudzelaarInorganic Chemistry|February 7, 2023
Understanding the Coordination Chemistry of AmIII/CmIII in the DOTA Cavity: Insights from Energetics and Electronic Structure TheoryYang Gao, Abigail Jennifer G, Elumalai Varathan, et al.Journal of Computational Chemistry|August 1, 2012
Relationship between dye-iodine binding and cell voltage in dye-sensitized solar cells: a quantum-mechanical lookAbu Md Asaduzzaman, Guy A G Chappellaz, Georg SchreckenbachInorganic Chemistry|February 15, 2017
Interfacial Interaction of Titania Nanoparticles and Ligated Uranyl Species: A Relativistic DFT InvestigationHong-Bo Zhao, Ming Zheng, Georg Schreckenbach, et al.Pageof 10