Dr. Andrew Rohskopf

I am interested in predicting how molecules move and interact, and how these interactions influence chemical, material, or biological phenomena.

We need better materials and molecules for improved energy systems, medicines for curing cancer/disease, and countless other technological advances. Accurately predicting the behavior of atoms and molecules is the only way to rationally engineer next-generation materials, but lots of work at the intersection of physics and computer science is required to achieve this predictive capability in a way that can practically be used by engineers.

Research interests:

1. Fundamental science of molecular systems such as mechanisms of energy/mass transport, chemical reactions, phase changes, and protein/drug interactions.
2. Improving the speed & accuracy of molecular simulations by producing quantum-accurate potential energy surfaces and charge densities to better describe interactions between atoms, and bridging the theory-experiment gap in chemical/materials science.
3. Software development to enable widespread use of predictive simulations by applying software engineering best practices to interface simulation codes with ML/UQ methods, along with better algorithms to improve performance on modern supercomputers.

See my codes and more info on my website.