Computational / Theoretical
Penn State has a long tradition of strong theory and computational chemistry. Currently the research efforts span a range of expertise in basic theory, electronic structure calculations, and mesoscale modeling and cover most of the sub-disciplines within the Chemistry Department. Several of the computational groups have collaborations with experimentalists at Penn State. Theoffers a Graduate Minor in high performance computing applications.
People specializing in this area
Computer modeling of laser ablation and keV particle bombardment
Electronic structure theory. Computational spectroscopy, multi-scale models, response theory
Our research focuses on theoretical electronic structure methods and related methods for finding reaction mechanisms. This encompasses both
Our current main focus are methods for predicting general reaction mechanisms, ex nihilo, by combining first-principles derived predictors of chemical reactivity (based on our intrinsic atomic orbital methodology) with machine learning techniques and specially designed high-performance density functional methods developed in-house.
Chemical dynamics in solution
Statistical mechanics of unfolded proteins
Theory and computation of molecular and cellular processes
Molecular simulations of protein structure and dynamics. Collaborative theory with Will Noid.