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. The Institute for Computational Science offers a Graduate Minor in high performance computing applications.

People specializing in this area

Listing of personnel in the Penn State Chemistry Department including name and research topics
Name Research Topic
Garrison, Barbara

Computer modeling of laser ablation and keV particle bombardment

Jensen, Lasse

Electronic structure theory. Computational spectroscopy, multi-scale models, response theory

Knizia, Gerald

Our research focuses on theoretical electronic structure methods and related methods for finding reaction mechanisms. This encompasses both

  • New theoretical concepts of first-principles quantum chemistry methods, and their practical implementation in high-performance computational chemistry programs  (Knizia is one of the main authors of Molpro, a widely used quantum chemistry package) and
  • Interpretative methods for analyzing and interpreting chemical reaction mechanisms and reactive species with unusual bonding scenarios. To this end we develop IboView, a freely available program for chemical analysis.

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.

Maroncelli, Mark

Chemical dynamics in solution

Noid, William

Statistical mechanics of unfolded proteins

O'Brien, Edward

Theory and computation of molecular and cellular processes

Showalter, Scott

Molecular simulations of protein structure and dynamics. Collaborative theory with Will Noid.

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