Paul Bagus

(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…

A THEORETICAL AND EXPERIMENTAL INVESTIGATION OF MULTIPLET SPLITTING FOR CR and U SPECTRA GENERATED BY X-RAY PHOTOELECTRON SPECTROSCOPY.

Lead Institution

University of North Texas

Principal Investigator

Paul Bagus

Project type

Exploratory Research

We propose a broad theoretical and experimental study of the 2p level multiplet structures for CrIII, CrIV, and CrV in a variety of bonding environments. Recent advances in theoretical calculations…

A THEORETICAL AND EXPERIMENTAL INVESTIGATION OF MULTIPLET SPLITTING FOR TRANSITION METAL AND URANIUM SPECTRA GENERATED BY XPS AND XANES

Lead Institution

University of North Texas

Principal Investigator

Paul Bagus

Project type

Exploratory Research

Abstract updated 10/15/2005 This work involves developing strict ab initio many body models for the XPS of open shell metals, including the 3d transition metals and uranium. We have recently…

The Theoretical and Computational Analysis of Core-Level Spectroscopies

Lead Institution

University of North Texas

Principal Investigator

Paul Bagus

Project type

Scientific Partner

Understanding the electronic structure and the chemical bonding of materials is critical in order to be able to relate the properties of these materials to their origins in the chemistry and physics…

Probing Particle Mediated Growth: Towards a Predictive Understanding of Self-Assembly for Energy Applications

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Kevin Rosso

Project type

Large-Scale EMSL Research

This Science Theme proposal aims at developing a fundamental understanding of forces between nanoparticles in aqueous solution that underpin self-assembly of materials by oriented aggregation. This…

Mechanisms of Fe(II)-Catalyzed Transformation of Fe(III)-(Oxyhydr)oxides

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Kevin Rosso

Project type

Large-Scale EMSL Research

Interaction of aqueous Fe(II) with major Fe(III)-oxides and oxyhydroxides yields the enigmatic catalytically reactive "sorbed Fe(II)" species and apparent facile recrystallization of even…

Unraveling Mechanisms of Complex Associations of Organic Carbon with Iron Oxide Minerals during Redox Transformations

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Kevin Rosso

Project type

Exploratory Research

Fe(III)-oxide nanominerals are ubiquitous primary sorbents of organic carbon, organic acid exudates, and toxic metals in terrestrial, aquatic, and subsurface ecosystems. In soil ecosystems,…

Unraveling Redox Transformation Mechanisms of Ferrihydrite and Micronutrient Metal Incorporation at the Molecular Scale

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Kevin Rosso

Project type

Large-Scale EMSL Research

Understanding aquatic chemistry, the natural cycling and fractionation of elements, and energy flow in soils almost always involves, by necessity, attention to the governing influence of electron…

Projects