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Projects/Programs

Displaying 1 - 24 of 24

Density Functional Tight Binding Methods

Ongoing
Density Functional Tight Binding (DFTB) methods have been shown to be capable of producing reliable molecular structures and energetics at a significantly

Explosives Decomposition Chemistry

Ongoing
High-energy materials are commonly used as military explosives and as advanced propellants. The detailed chemical reactions responsible for detonation

Prediction of Global Warming Potential

Ongoing
The global warming potential (GWP) of a number of compounds used by U.S. industry is not known or poorly known. Working with the EPA, a set of nearly 1,200

Reactivity of Nanoparticle Catalysts

Ongoing
Transition metal nanoparticle catalysts show great promise as the key enabling breakthrough for the realization of efficient and economical fuel cells. These

Solvation Free Energies

Ongoing
Measuring and maintaining water quality is increasingly becoming a significant global issue. As new chemicals are introduced into the water supply, development

Solvation Thermodynamics

Ongoing
Using data from REFPROP 8.0, thermodynamic quantities for the self-solvation of 76 pure fluids were computed. These quantities are valuable for comparison to

Theoretical Mass Spectrometry

Ongoing
Mass spectrometry is an important technique in analytical chemistry, essential in areas including drug development, criminal and agricultural forensics

Thermodynamics of ATP in Solution

Ongoing
Quantum chemical calculations have proven to be a reliable tool for the prediction of thermodynamics quantities, particularly for smaller organic species

Virtual Measurements

Ongoing
Compared with conventional, physical measurements, the cost of computational modeling continues to drop. This has driven many industries to incorporate