Hylleraas Seminar, Michiko Atsumi and Abril Castro
Hylleraas Friday seminar, hosted in Oslo
Speaker 1: Michiko Atsumi
Title: Magnetic properties in UiO66 with adsorbed CO2
Abstract: The results for the geometric and magnetic properties of CO2 adsorbed on UiO66 are reported. Density-functional theory by VASP and Monte Carlo by RASPA were used to determined the positions of adsorbed CO2 molecules within the crystal unit cell. CO2 molecules are bound by hydrogen bonds to the UiO66 structure. Preliminary shielding tensors were computed at the CAS level as a first step to connect to experimental SSNMR spectra.
Speaker 2: Abril C. Castro
Title: Relativistic and Dynamic effects in Computational NMR Spectroscopy of transition-metal complexes (ReaDy-NMR)
Abstract: In this talk, I will present a short overview of ReaDy-NMR, a project that aims to establish a computational protocol for the rational calculation of NMR parameters in transition-metal complexes by accurately taking into consideration relativistic effects and conformational dynamics. A point of special interest, the hydride positions of the iridium polyhydride complex [Ir6(IMe)8(CO)2H14]2+, will be discussed by static and dynamic 1H-NMR chemical shift calculations. The proposed protocol involves the use of all-electron two- and four-component relativistic quantum methods and ab-initio molecular dynamics simulations for the inclusion of the relativistic and solvent effects, respectively.
The Hylleraas seminars alternate between Oslo (room Desolation Row) and Tromsø (room C302), and are broadcasted by video conference to the other place. It is possible to follow the seminars externally upon request.