Program for Session 19c

Tuesday 16th August AM: Ground Floor / Small Theatre

19c (Oral): Modeling Transition Metal Compounds: Oxides, Sulfides, and Interfaces
Session chaired by Rossitza Pentcheva, Ronald Cohen & Nora de Leeuw

09:30  Keynote: Atomistic Approaches to Determine Redox Reaction Mechanisms of U, Np, and Pu on Mineral Surfaces
Becker U, Shuller L, Renock D & Ewing R
09:45  Invited: Failure of Density Functional Theory for Ground State Calculations on TiO2
Steinle-Neumann G, Vlcek V, Holbig E & Wu X
10:00  Keynote: Dynamical Correlations in Transition Metal Compounds
Kunes J
10:15  Pressure Induced Phase Transitions in MnTiO3: Insights from First Principles
Quiroga C & Pentcheva R
10:30  Importance of Correlation Effects in First-Principles Simulations of Iron at High-Pressure
Pourovskii L, Glazyrin K, Dubrovinsky LS, Tasnadi F, Ekholm M, Katsnelson M, Ruban AV & Abrikosov I

Tuesday 16th August PM: Floor 4 / Poster Area

19c (Poster): Modeling Transition Metal Compounds: Oxides, Sulfides, and Interfaces

4053  Towards Modelling Biogenic Magnetite
Monnington A, Cooke D & Freeman C
4054  Geochemical Modeling for Boron Removal by a Permeable Reactive Barrier Using Magnesium Oxide
Tokoro C, Kurami J, Moriyama S & Sasaki K
4055  Component and Structure of Manganese Dominant Mineral of Co-rich Crusts from West Pacific
Zhao L, Yang H & Zhao X