Computational and Theoretical Chemistry
Computational and theoretical chemistry is a very wide-ranging subfield of chemistry focused on the development and application of computational methods and theories for the description of matter at various scales (from the microscopic to the macroscopic) and in different phases and their mixtures. Computation and theory often play a synergistic role, with the former providing a means to simulate and design new chemicals (e.g., pharmaceuticals, fuels, and biomolecules) and materials (e.g., catalysts, solar absorbers, and qubits), and the latter providing the framework for new computations as well as analytic relationships between key chemical properties of interest.
Affiliated Faculty
Kade Head-Marsden
Computational and physical chemistry, open quantum systems, quantum computations and algorithms, electronic structure calculations.
Jay Ponder
Computational chemistry, molecular dynamics simulation, force fields, biomolecular structure, drug design, electrostatics in biology
Rob Wexler
Computational chemistry and physical chemistry, computational and theoretical materials chemistry, sustainable energy and environmental remediation, data science and machine learning.
