Publications
Selected publications:
"Failure of Perturbative DFT-Derived STM Images of Organic Molecules on Semiconductor Surfaces." R. L. Hayes and M. E. Tuckerman, J. Phys. Chem. C 114, 15102 (2010).
"Ab initio molecular dynamics simulations investigating proton transfer in perfluorosulfonic acid functionalized carbon nanotubes." B. F. Habenicht, S. J. Paddison, M. E. Tuckerman, Phys. Chem. Chem. Phys. 12 8728 (2010).
"The structure and proton transport mechanisms in the superprotonic phase of CsH2PO4: An ab initio molecular dynamics study." H. -S. Lee and M. E. Tuckerman, J. Phys. Chem. C 112, 9917 (2008).
"Efficient and Direct Generation of Multidimensional Free Energy Surfaces via Adiabatic Dynamics without Coordinate Transformations." J. B. Abrams and M. E. Tuckerman, J. Phys. Chem. B 112, 15742 (2008).
"Dynamical spatial warping: A novel method for the conformational sampling of biophysical structure." P. Minary, M. E. Tuckerman, G. J. Martyna, SIAM J. Sci. Comput. 30, 2055 (2007).
"Role of surface dimer dynamics in creating ordered organic-semiconductor interfaces." R. L. Hayes and M. E. Tuckerman, J. Am. Chem. Soc. 129, 12172 (2007).
"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).
"Reaction mechanism of cis-1,3-butadiene addition to the Si(100)-2 x 1 surface." P. Minary and M. E. Tuckerman, J. Am. Chem. Soc. 127, 1110 (2005).