Mark Tuckerman received his B.S. degree from the University of California, Berkeley and his Ph.D. degree at Columbia University. He was trained as a Postdoctoral Fellow at IBM Forschungs-laboratorium at Zürich, Switzerland, and an NSF Fellow at the Department of Chemistry at the University of Pennsylvania.
研究领域
"Theoretical chemistry: ab initio molecular dynamic simulations and statistical mechanics"Professor Tuckerman’s research focuses on modeling and simulation studies of structure and dynamics of materials. Efforts in his group include algorithm development for prediction of molecular crystal structures and their polymorphs and application of first principles molecular dynamics in the study of proton transport in hydrogen bonded media."Modern theoretical methods combined with advanced scientific computing have transformed our ability to perform modeling and simulation studies of key processes in chemistry, nanoscience, and biology that generate realistic results with full atomic resolution. The research efforts in my group are focused on advancing this emerging capability and applying it to chemically important problems. Currently, we are investigating how protons are transported through various hydrogen-bonded media (water, liquid and solid acids, acid hydrates, and doped salt crystals) with an eye toward understanding and designing materials for proton-exchange membranes in fuel cells. These studies employ the method of ab initio molecular dynamics, in which the finite-temperature dynamics of a system is generated via electronic structure calculations performed “on the fly”. Using this approach, we are also studying how organic molecules attach to semiconducting surfaces. Finally, we are developing ! new approaches for conformational sampling in complex systems such as biomolecules and crystalline polymorphs."
近期论文
A. T. Tzanov, M. A. Cuendet, and M. E. Tuckerman (2014) \
