Mark Tuckerman

Professor of Chemistry and Mathematics
Department of Chemistry and Courant Institute of Mathematical Sciences, NYU


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.

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.

Selected Publications:

  • 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​