Wibe De Jong

Interfacial Interactions of DMMP with Titanium Oxide Surfaces

Lead Institution

Lawrence Berkeley National Laboratory

Principal Investigator

Wibe De Jong

The scope of this EMSL 5% proposal is to calculate the interaction energies between dimethyl methylphosphonate (DMMP) and a hydrolyzed titanium oxide surface (Ti11O40H36) for 10 different geometries…

Biology in Space and Time (BioSaT) Research Campaign

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Scott Baker

Significant research effort is currently aimed at developing cost effective plant biomass deconstruction for biofuel production. Moreover, the recalcitrance of plant cell walls to rapid degradation…

Reliable Relativistic Quantum Chemistry Calculations for Molecules with Heavy Elements

Lead Institution

Lawrence Berkeley National Laboratory

Principal Investigator

Wibe De Jong

Project type

Capability Research

We propose to perform ab initio electronic structure calculations based on wavefunction theory and density functional theory (DFT). The calculations will include a proper treatment of relativistic…

99Tc NMR Study of Tc(V) Solids

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Herman Cho

Project type

Capability Research

Because of the wide variety of conditions and complexing agents found in radioactive wastes, technetium potentially exists in a multitude of interesting and novel chemical forms, both solid and…

Capture and Reduction of Metal Ions out of the
Environment by Biomolecular Systems

Lead Institution

Universidade Federal de Pernambuco

Principal Investigator

Roberto Lins Neto

Project type

Grand Challenge

The use of microbes and/or microbial components has been proven to be an efficient strategy for in situ environmental remediation technologies. The requested allocation of computer time is for…

(gc3-2002)Reliable Electronic Structure Calculations for Heavy Element Chemistry: Molecules Containing Actinides, Lanthanides, and Transition Metals

Lead Institution

Lawrence Berkeley National Laboratory

Principal Investigator

Wibe De Jong

Project type

Capability Research

We propose to perform ab initio electronic structure calculations based on molecular orbital theory and density functional theory with the proper treatment of relativistic effects to study complexes…

Development of 1st principles dynamics with exact exchange and spin-orbit ZORA

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Eric Bylaska

Project type

Large-Scale EMSL Research

1st principles methods of dynamical simulation will be developed that can treat the complex chemistry of actinide elements. In developing new solvers, emphasis will be placed on methods that will…

High Accuracy Modeling of Frequency Dependent Polarizabilities: Exploring the Cutting Edge Limits of NWChem

Lead Institution

Lawrence Berkeley National Laboratory

Principal Investigator

Wibe De Jong

To demonstrate the value of this new NWChem capability we propose to calculate the frequency dependent and static dipole polarizability for a selected series of very large molecular systems using…

Large-scale computational modeling of the chemical behavior of actinide elements at interfaces

Lead Institution

Lawrence Berkeley National Laboratory

Principal Investigator

Wibe De Jong

Project type

Capability Research

High performance parallel computational resources and scalable software has enabled computational chemistry to model actinides at various interfaces, in the presence of multiple ligands in solution,…

Study of the electronic structure of ditechnetium heptaoxide (Tc2O7) by solid-state NMR spectroscopy and ab initio computational methods.

Lead Institution

Argonne National Laboratory

Principal Investigator

Alfred Sattelberger

Project type

Exploratory Research

The electronic structure of ditechnetium heptaoxide (Tc2O7) will be studied by solid-state NMR spectroscopy in combination with ab initio computational methods. Electric field gradient and shielding…

Obtaining accurate energetics for gas-phase bimolecular nucleophilic substitution (SN2) reactions.

Lead Institution

Texas Technical University

Principal Investigator

William Hase

Project type

Limited Scope

There is considerable interest in understanding the atomic-level dynamics of gas-phase bimolecular nucleophilic substitution (SN2) reactions of the type X- + CH3Y â??…

(gc3565)Reliable Electronic Structure Prediction of Molecular Properties

Lead Institution

University of Alabama

Principal Investigator

David Dixon

Project type

Capability Research

The area of environmental chemical science is dominated by issues of scaling in space and time. The goal of environmental science is to understand the current state of the environment based on our…

Large-scale computational modeling of the chemical transformation of actinide elements at interfaces

Lead Institution

Lawrence Berkeley National Laboratory

Principal Investigator

Wibe De Jong

Project type

Large-Scale EMSL Research

Subsurface migration of radioactive waste resulting from nuclear energy and weapons production is a critical issue to the U.S. Department of Energy (DOE), and the safe and cost-effective disposal of…

Projects