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:

Personal Homepage: http://homepages.nyu.edu/~mt33/

Research Interests:

Theoretical chemistry: ab initio molecular dynamic simulations and statistical mechanics

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)

Selected Works:

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).

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

3. “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).

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

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

6. “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).

7. “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).

8. "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).

9. “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).

10. "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).

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

12. "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).

13. “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).

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