Kaining Duanmu

Computational Chemical Dynamics of Complex Systems

Lead Institution

University of Minnesota

Principal Investigator

Donald Truhlar

Project type

Capability Research

The objective of this project is to develop and apply innovative high-performance computing techniques and simulation methods in order to address computationally challenging problems in chemical…

Computational Chemical Dynamics of Complex Systems

Lead Institution

University of Minnesota

Principal Investigator

Donald Truhlar

Project type

Large-Scale EMSL Research

The ultimate goal of this project is to develop and apply innovative user-friendly high-performance computing techniques and simulation methods for computational chemical dynamics of complex systems…

Reactivity and dynamics of complex systems

Lead Institution

University of Minnesota

Principal Investigator

Donald Truhlar

Project type

Large-Scale EMSL Research

The project involves an ongoing collaboration of 20+ researchers from University of Minnesota, University of South Carolina, Massachusetts Institute of Technology, and Pacific Northwest National…

MN15 and GAM+U: New Kohn-Sham Density Functionals with Broad
Accuracy for Multi-Reference and Single-Reference Systems, Noncovalent
Interactions, and Solid-state Properties

Lead Institution

University of Minnesota

Principal Investigator

Donald Truhlar

Kohn-Sham density functional theory is widely used; however, no currently available exchange-correlation functional can predict all chemical properties with chemical accuracy. We plan to develop new…

Fundamental Structure-Property Relationships Governing the Electrochemical Activity of Epitaxial Heterostructures

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Scott Chambers

Complex oxides have the widest range of properties of any class of materials explored to date. However, with many degrees of freedom come many possible outcomes. Consequently, controlled synthesis of…

Investigating Interfacial Interactions in Multivalent Battery Technologies

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Vijayakumar Murugesan

The specific aim of this project is to probe the structure-property relationships of energy storage materials based on multivalent ions (Mg2+, Ca2+ and Al3+) under dynamic electrochemical cycling…

A multi-pronged approach to characterizing amelogenin’s role in enamel formation

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Garry Buchko

Biomineralization is the process used by living organism to produce minerals with properties not always found in their equivalent inorganically produced counterparts. In vertebrates, mineralized…

Data Science Based Redox Molecule Design for Flow Batteries

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Amity Andersen

Data science methods using large data sets from experimental and computational sources are proposed to predict organic redox molecules that will greatly improve redox flow battery performance…

NMR and Computational Investigations of Advanced Battery Electrolyte Solution Structure

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Vijayakumar Murugesan

The detailed investigation of advanced battery electrolyte solution structure and interfacial interaction is critical to the ongoing development of both conventional and emerging energy storage…

Exploring Advanced Battery Electrolyte Solution Structure and Dynamics

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Vijayakumar Murugesan

The detailed investigation of advanced battery electrolyte solution structure and dynamics is critical to the ongoing development and capability expansion of alternative battery technologies for grid…

Projects