个人简介

B.S., University of California at Berkeley; Ph.D., Columbia University; Postdoctoral fellow, IBM Forschungs-laboratorium, Zürich, Switzerland; NSF Postdoctoral fellow, Department of Chemistry, University of Pennsylvania, Philadelphia, PA.

研究领域

Theoretical chemistry: ab initio molecular dynamic simulations and statistical mechanics

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

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A. T. Tzanov, M. A. Cuendet, and M. E. Tuckerman (2014) "How Accurately Do Current Force Fields Predict Experimental Peptide Conformations? An Adiabatic Free Energy Dynamics Study". J. Phys. Chem. B118(24) 6589-6552. Chen M., Yu T. Q., and Tuckerman M. E. (2015), Locating landmarks on high-dimensional free energy surfaces, Proc. Natl. Acad Sci., 112, 11, 3235-3240. Yu, T. Q., Chen, P. Y., Chen, M., Samanta, A., Vanden-Eijnden, E., & Tuckerman, M. (2014). Order-parameter-aided temperature-accelerated sampling for the exploration of crystal polymorphism and solid-liquid phase transitions. The Journal of chemical physics, 140(21), 214109. Samanta A., Tuckerman M. E., Yu T. Q., Weinan E. (2014), Microscopic Mechanisms of Equilibrium Melting of a Solid, Science, 346, 729-732. Samanta A., Chen M., Yu T. Q., Tucherman M. E., and Weinan E. (2014), Sampling saddle points on a free energy surface, J. Chem. Phys., 140, 164109, DOI: 10.1063/1.4869980. Ondrej Marsalek, Pei-Yang Chen, Romain Dupuis, Magali Benoit, Merlin Méheut, Zlatko Bačić, and Mark E. Tuckerman​(2014), Efficient Calculation of Free Energy Differences Associated with Isotopic Substitution Using Path-Integral Molecular Dynamics, J. Chem. Theory Comput., 2014, 10 (4), 1440–1453​, DOI:10.1021/ct400911m​