Mark E. Tuckerman

Professor of Chemistry
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.

Phone: 212-998-8471
Office: Waverly Building, 24 Waverly Place, Room 1166E
Personal Homepage

Areas of Research/Interest
Theoretical chemistry: ab initio molecular dynamic simulations and statistical mechanics

Research Description
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.


"Locating landmarks on high-dimensional free energy surfaces".  M. Chen, T. -Q. Yu, and M. E. Tuckerman, Proc. Natl. Acad. Sci. 112:3235 (2015).

"Microscopic mechanisms of equilibrium melting of a solid".  A. Samanta, M. E. Tuckerman, T. -Q. Yu, and W. E, Science 346:729 (2014).

"How accurately do current force fields predict experimental peptide conformations?  An adiabatic free energy dynamics study".  A. T. Tzanov, M. A. Cuendet, and M. E. Tuckerman, J. Phys. Chem. B 118:6539 (2014).

"Ab initio molecular dynamics study of the aqueous HOO- ion".  Z. Ma, D. Anick, and M. E. Tuckerman, J. Phys. Chem. B  118:7937 (2014).

"Order-parameter-aided temperature-accelerated sampling for the exploration of crystal polymorphism and solid-liquid phase transitions".  T. -Q. Yu, P. -Y. Chen, M. Chen, A. Samanta, E. Vanden-Eijnden, and M. E. Tuckerman, J. Chem. Phys. 140:214109 (2014).

"Efficient calculation of free energy differences associated with isotopic substitution using path integral molecular dynamics".  O. Marsalek, P. -Y. Chen, R. Dupuis, M. Benoit, M. Meheut, Z. Bacic, and M. E. Tuckerman, J. Chem. Theor. Comput. 10:1440 (2013).

"Stochastic, resonance-free multiple time step algorithm for molecular dynamics with very large time steps".  B. Leimkuhler, D. T. Margul, and M. E. Tuckerman, Mol. Phys. 111:3579 (2013).

"Ab initio molecular dynamics study of water at constant pressure using converged basis sets and empirical dispersion corrections".  Z. Ma and M. E. Tuckerman, J. Chem. Phys. 137:044506 (2012).

"Heating and flooding:  A unified approach for rapid generation of free energy surfaces".  M. Chen, M. A. Cuendet, and M. E. Tuckerman, J. Chem. Phys. 137:024102 (2012).

"The mechanism of proton conduction in phosphoric acid".  L. Vilciauskas, M. E. Tuckerman, G. Bester, S. J. Paddison, and K. -D. Kreuer, Nature Chemistry 4:461 (2012).

"Improving the convergence of closed and open path integral molecular dynamics via higher order Trotter factorization schemes".  A. Perez and M. E. Tuckerman, J. Chem. Phys. 135:064104 (2011).

"On the connection between proton transport, structural diffusion, and reorientation of the hydrated hydroxide ion as a function of temperature", Z. Ma and M. E. Tuckerman , Chem. Phys. Lett. 511:117 (2011).

"On the Use of the SiC(100)-c(2 x 2) Surface as a Substrate for the Creation of Ordered Organic-Semiconductor Interfaces", Y. L. Zhang and M. E. Tuckerman, J. Phys. Chem. Lett. 2:1814 (2011).

"Temperature-Accelerated Method for Exploring Polymorphism in Molecular Crystals Based on Free Energy", T. Q. Yu and M. E. Tuckerman, Phys. Rev. Lett. 107:015701 (2011).

NSF Postdoctoral Fellowship for Advanced Scientific Computing (1995-1996); NSF Career Award (1999); Golden Dozen Award for Excellence in Teaching (2000); Whitehead Fellowship in biomedical and biological sciences (2000-2001); Alexander von Humboldt Stiftung Research Award (Friedrich Wilhelm Bessel Award) (2005)

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