Research in computational and theoretical chemistry at NYU is at the forefront of the development of novel approaches for investigating complex phenomena in chemically and biologically important systems at the molecular level and the application of these approaches to a wide variety of problems. Specific research areas include new methods in electronic structure and ab initio molecular dynamics, new conformational sampling techniques for biological systems; studies of proton transport phenomena, including design of proton conducting materials; molecular dynamics investigations of large protein-DNA regulatory complexes, multi-scale modeling of metalloenzyme catalysis and biomolecular recognition; investigation and design of useful chemical processes on solid surfaces; detailed studies of quantum dynamics of vibrations, tunneling, and vibrational frequency shifts in hydrogen-bonded and van der Waals complexes, and quantum dynamics of reactions in the gas phase. 

Much of the research is interdisciplinary and focused on interfacing mathematics with biology, chemistry with computer science, and chemistry with physics and materials science. The various research groups develop state-of-the-art software tools and maintain, along with the university, top-level computational facilities.

Zlatko Bacic
Suse Broyde
Paul J. Gans
Jules W. Moskowitz
Tamar Schlick 
Mark Tuckerman
Yingkai Zhang
John Zhang