Chemistry at New York University

Mark E. Tuckerman

Associate 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.

Email: mark.tuckerman@nyu.edu
Phone:  212-998-8471
Personal Homepage:  http://homepages.nyu.edu/~mt33/

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 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.

Select Publications:

  1. “Connecting salvation shell structure to proton transport kinetics in hydrogen-bonded networks via population correlation functions.”  A. Chandra, M. E. Tuckerman and D. Marx, Phys. Rev. Lett. (in press).

 

  1. “Role of surface dimer dynamics in creating ordered organic-semiconductor interfaces.”  R. L. Hayes and M. E. Tuckerman, J. Am. Chem. Soc. (in press).

 

  1. “Structure of liquid water at ambient temperature from ab initio molecular dynamics performed in the complete basis set limit.”  H. S. Lee and M. E. Tuckerman, J. Chem. Phys. 125:154507 (2006).

 

  1. “Efficient and precise solvation free enegies via alchemical adiabatic molecular dynamics.”  J. B. Abrams and M. E. Tuckerman, J. Chem. Phys. 125:074115 (2006).

 

  1. “Structure and dynamics of OH-(aq)”.  M. E. Tuckerman, A. Chandra and D. Marx, Acc. Chem. Res. 39:151 (2006).

 

  1. “Ab initio molecular dynamics with discrete variable representation basis sets:  Techniques and application to liquid water.”  H. S. Lee and M. E. Tuckerman, J. Phys. Chem. A 110:5549 (2006).

 

  1. “The molecular origin of the ‘continuous’ infrared absorption in aqueous solutions of acids:  A computational approach”.  R. Iftimie and M. E. Tuckerman, Angew. Chem. Intl. Ed. 45:1144 (2006).

 

  1. "Mechanism of cis 1,3-butadiene addition reaction to the Si(100)-2x1 surface", P. Minary and M. E. Tuckerman, J. Am. Chem. Soc. 127:1110 (2005).

 

  1. “Ab initio molecular dynamics:  Concepts, recent developments, and future trends.” R. Iftimie, P. Minary, and M. E. Tuckerman, Proc. Natl. Acad. Sci. 102:6654 (2005).

 

  1. "Molecular dynamics investigation of the connection between flap-closing and binding of fullerene-based inhibitors of the HIV-1 protease", Z. Zhu, D. I. Schuster and M. E. Tuckerman, Biochem. 42:1326 (2003).

 

  1. "The nature and transport mechanism of hydrated hydroxide in aqueous solution", M. E. Tuckerman, D. Marx and M. Parrinello, Nature 417:925 (2002).

 

  1. "Using novel variable transformations to enhance conformational sampling in molecular dynamics" Z. W. Zhu, M. E. Tuckerman, S. O. Samuelson and G. J. Martyna, Phys. Rev. Lett. 88:100201 (2002).

 

  1. “On the use of the adiabatic molecular dynamics technique in the calculation of free energy profiles.” L. Rosso, P. Minary, Z. W. Zhu and M. E. Tuckerman, J. Chem. Phys. 116:4389 (2002).

Fellowships/Honors: 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)