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Chemical Engineering & Processing Portal

Programs and Projects
Understanding Protein Solution Phase Behavior via Coarse-Grained Modeling

Much of our knowledge of protein folding comes from experiments on polypeptides in dilute solutions or from theoretical models of isolated … more

Connecting Thermodynamic and Dynamic Properties of Bulk and Confined Fluids

It is well known that the physical properties of a fluid can change profoundly, and often non-trivially, when placed in a confined environment. … more

Affect of Partial Charge Calculation Method on Adsorption Thermodynamics

In classical molecular simulations, electrostatic contributions to the potential energy are typically accounted for by assigning partial charges … more

Physical Properties of Liquid Precursors

In striving to adhere to Moore's Law, the semiconductor industry is designing and using new metal-organic compounds. Precursor compounds deliver a … more

Far-infrared Spectroscopy of Biomolecules

Far-infrared (or terahertz/THz, ca. 25 to 300 micron wavelength) femtosecond pulsed laser and Fourier-transform infrared methods are employed to … more

NIST Standard Reference Simulation Website

The Standard Reference Simulation Website is an ongoing project whose aim is to provide well-documented simulation results for a variety of … more

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