Can theory and computation be made into truly predictive tools for characterizing and engineering the structural, dynamic, and reactive properties of complex materials of chemical and biological importance? Our faculty are exploring every imaginable approach to this grand challenge, from cutting edge quantum theory to massive simulations employing clever and efficient methodologies. Theorists interact strongly with NYU’s world-famous Courant Institute, and the ECNU-NYU Computational Chemistry Center brings together scientists from around the world in collaborative work. For more information please visit the Simons Center for Computational Physical Chemistry at NYU.
Faculty conducting research in this are include: