New theoretical developments and computational studies of complex processes in environmental chemistry, waste containment, and biochemistry
EMSL Project ID
9597
Abstract
The proposed project brings together projects from different fields that share common theoretical and computational challenges. The grand challenge of the project is represented by (1) the scale of the problem that requires cutting edge computational technology, (2) the development of modern methods to study complex interactions, and (3) development of universal tools inspired by the broad mix of collaborators. The project is divided up into theoretical development and computational studies where current methods and new developments will be used to study complex problems in (1) Environmental chemistry; (2) Waste containment; and (3) Biochemistry. The theoretical developments will be in adding self-interaction corrections, using density functionals including self-exchange, implementing hybrid OEP and Meta-GGA functionals, exploring the time-dependent DFT and GW approximation, and building QM/MM schemes. The projects include redox reactions at transition metal oxide surfaces, chemical reactions at the interface between transition metals and solvated environments, self-trapped excitons mediated diffusion in amorphous silica and zirconia, chemical processes of bioactive glasses, large-scale simulations of ?nontherm? processes due to excited states in insulators, and protein-protien interfaces in solvents. The objective is to better characterize complex processes by providing an accurate description of the local electronic structure in a wide range of molecular environments.
Project Details
Project type
Capability Research
Start Date
2005-10-01
End Date
2008-10-05
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
A converse approach to the calculation of NMR shielding tensors
Thonhauser T, D Ceresoli, AA Mostofi, NN Marzari, R Resta, and D Vanderbilt. 2009. "A converse approach to the calculation of NMR shielding tensors." Journal of Chemical Physics 131(101101):, doi:10.1063/1.3216028
NMR shifts for polycyclic aromatic hydrocarbons from first-principles
Thonhauser T, D Ceresoli, and NN Marzari. 2009. "NMR shifts for polycyclic aromatic hydrocarbons from first-principles." International Journal of Quantum Chemistry 109(3336):, doi:10.1002/qua.21941
A self-consistent Hubbard U density-functional theory approach to the addition-elimination reactions of hydrocarbons on bare FeO+
Kulik, H.J.; N. Marzari "A self-consistent Hubbard U density-functional theory approach to the addition-elimination reactions of hydrocarbons on bare FeO+" Journal of Chemical Physics, 129(13) 134314. DOI: 10.1063/1.2987444
Thermodynamic and Structural Features of Aqueous Ce(III)
DInescu, A.; Clark, A. E. "Thermodynamic and Structural Features of Aqueous Ce(III)" Journal of Physical Chemistry A 112:11198–11206. DOI: 10.1021/jp8076408
Density Functional and Basis Set Dependence of Hydrated Ln(III) Properties
Clark, A. E. "Density Functional and Basis Set Dependence of Hydrated Ln(III) Properties" Journal of Chemical Theory and Computation, 4:708-718. DOI: 10.1021/ct700317p
Characterization of the Structural and Electronic Properties of Crystalline Lithium Silicates
Du J, and LR Corrales. 2006. "Characterization of the structural and electronic properties of crystalline lithium silicates." Journal of Physical Chemistry B 110:22346-22352. doi:10.1021/jp056879s
Structure, dynamics, and electronic properties of lithium disilicate melt and glass
Du J, and LR Corrales. 2006. "Structure, Dynamics, and Electronic Properties of Lithium Disilicate Melt and Glass." Journal of Chemical Physics 125(11):114702/12. doi:10.1063/1.2345060
Static Dielectric Properties of Carbon Nanotubes from First Principles
Kozinsky B, and NN Marzari. 2006. "Static Dielectric Properties of Carbon Nanotubes from First Principles." Physical Review Letters 96:166801 1-4. doi:10.1103/PhysRevLett.96.166801