print logo

Christian Gjermestad and David Tozer

Christian Gjermestad

CO2 fixation via Mg-mediated hydride transfer

The transfer of a hydride to the carbon of CO2 is a possible first step towards utilization of carbon dioxide as a chemical feedstock. In this study selected organomagnesium compounds and their propensity for hydride transfer were studied using quantum mechanical modeling and mass spectrometry and it is suggested that Mg may assist in lowering the energy barrier for hydride transfers.

 

David Tozer

Density functionals from density scaling 

Abstract see below.

Density functionals from density scaling 

Daniel J Sharpe1 , Mel Levy2 , David J Tozer1

1Department of Chemistry, Durham University, South Road, Durham, DH1 3LE, UK

2Department of Chemistry, Duke University, Durham, North Carolina 27708 USA; Department of Physics, North Carolina A&T State University, Greensboro, North Carolina 27411 USA; Department of Chemistry and Quantum Theory Group, Tulane University, New Orleans, Lousiana 70118 USA

Levy and Zahariev [Phys. Rev. Lett. 113 113002 (2014)] have proposed a new approach for performing density functional theory calculations, termed direct energy Kohn-Sham (DEKS) theory. In this approach, the electronic energy equals the sum of orbital energies, obtained from Kohn-Sham-like orbital equations involving a shifted Hartree-exchange-correlation potential. However, little is known about how to model this shifted potential.

In this talk, I will demonstrate how density scaling homogeneity considerations can be used to facilitate DEKS calculations on a series of atoms and molecules, providing insight into the modeling of this potential. [1]

[1] D. J. Sharpe, M. Levy, and D. J. Tozer, J. Chem. Theory Comput. Submitted (2017) 

The Hylleraas seminars alternate between Oslo and Tromsø in room V205 (Oslo) and ROOM #1.441 (LEVEL 4) Teorifagbygget, House 1 (Tromsø).

The seminars alternate beetween our two Universities and is broadcasted by video to the other place.

Published Nov. 7, 2017 3:21 PM - Last modified Nov. 7, 2017 3:21 PM