Kinematics and dynamics of gas/organic surface energy exchange We have extensive experience in studies of collisions of gas phase species with organic self-assembled monolayers. Molecular beam scattering experiments in ultra high vacuum environments are complemented with molecular dynamics simulations of the same processes. The combination of experimental and computational approaches yields synergistic outcomes that add to our understanding of gas/surface…
Category: Laboratories of Computational Chemistry
Quantum Computational Chemistry
Analytical Potential Energy Surface Development We use high level ab initio quantum chemical data to derive analytical potential energy functions for use in molecular dynamics simulations.
Chemical Disaster Response
Method development for rapid and accurate physicochemical property estimates When responding to a chemical spill/release incident, first responders need accurate information about the spilled substance’s environmental fate and transport properties and toxicity, among other information. When this information is not available, computational methods can be employed to rapidly provide high-level estimates of fundamental physical/chemical properties of these substances. These property…
