Professor of Chemistry And Mathematics; Chemistry Department Chair
B.S. in Physics, University of California at Berkeley
Ph.D. in Physics, Columbia University
Postdoctoral Fellow, IBM Forschungs-laboratorium, Zürich, Switzerland
NSF Postdoctoral Fellow, Department of Chemistry, University of Pennsylvania, Philadelphia, PA.
Theoretical chemistry: molecular dynamics and ab initio molecular dynamics simulations; enhanced sampling algorithms; crystal structure prediction; statistical mechanics.
Courant Institute of Mathematical Sciences (CIMS)
NYU-EDNU Center for Computational Chemistry at NYU Shanghai
Associate Editor, SIAM Journal on Multiscale Modeling
Advisory Editor, Theoretical Chemistry Accounts
Editorial Advisory Board, Journal of Physical Chemistry
Editorial Advisory Board, Journal of Chemical Theory and Computation
Editorial Advisory Board, Journal of Chemical Physics
American Chemical Society
American Association for the Advancement of Science
Society for Industrial and Applied Mathematics (SIAM)
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)
Japan Society for the Promotion of Science Fellowship, Japan Atomic Energy Agency, (June, 2014)
Sentinels of Science Award in Physics and Astronomy from Publons, (October, 2016)
“Ab initio molecular dynamics study of hydroxide diffusion mechanisms in nanoconfined structural mimics of anion exchange membranes.” T. Zelovich, Z. Long, M. A. Hickner, S. J. Paddison, C. Bae, and M. E. Tuckerman J. Phys. Chem. C 123, 4683 (2019).
“Finding free-energy landmarks of chemical reactions.” M. Shiga and M. E. Tuckerman J. Phys. Chem. Lett. 9, 6207 (2018).
“Endpoint-restricted adiabatic free energy dynamics approach for the exploration of biomolecular conformational equilibria.” M. A. Cuendet, D. T. Margul, E. Schneider, L. Vogt-Maranto, and M. E. Tuckerman J. Chem. Phys. 149, 072316 (2018).
“Unusual proton transfer kinetics in water at the temperature of maximum density.” E. Silletta, M. E.Tuckerman, and A. Jerschow Phys. Rev. Lett. 121, 076001 (2018).
“An open-chain imaginary-time path-integral sampling approach to the calculation of approximate symmetrized quantum time correlation functions”. J. Chem. Phys. 148, 102341 (2018).
“Molecular dynamics based enhanced sampling of collective variables with very large time steps”. P.-Y. Chen and M. E. Tuckerman J. Chem. Phys. 148, 024106 (2018).
“From classical to quantum and back: Hamiltonian adaptive resolution path integral, ring polymer, and centroid molecular dynamics”. K. Kreis, K. Kremer, R. Potestio, and M. E. Tuckerman J. Chem. Phys. 147, 244104 (2017).
“Stochastic artificial neural networks for the representation of high-dimensional free energy surfaces”.L. Dai, E. Schneider, R. Q. Topper, C. Drechsel-Grau, and M. E. Tuckerman Phys. Rev. Lett. 119, 150601 (2017).
“Bypassing the Kohn-Sham equations with machine learning”. F. Brockherde, L. Vogt, L. Li, M. E. Tuckerman, K. Burke, K. -R. M¨uller, Nature Comm. 8, 872 (2017).
“Powder Diffraction and Crystal Structure Prediction Identify Four New Coumarin Polymorphs”. A.G. Shtukenberg, Q. Zhu, D. J. Carter, L. Vogt, J. Hoja, E. Schneider, H. Song, B. Pokroy, I. Polischuk,A. Tkatchenko, A. R. Oganov, A. L. Rohl, M. E. Tuckerman, and B. Kahr, Chem. Sci. 8, 4926 (2017).
“Importance of a fully anharmonic treatment of equilibrium isotopic fractionation of dissolved ions and the case of Li+(aq)”. R. Dupuis, M. Benoit, M. E. Tuckerman, and M. Meheut, Acc. Chem. Res.50, 1597 (2017).
“Mesoscale simulations of anion exchange membranes based on quaternary ammonium tethered triblock copolymers”. S. Fatemeh, L. Hongjun, L. Xubo, C. S. Bae, M. E. Tuckerman, M. A. Hickner, and S.J. Paddison, Macromolecules 50, 4397 (2017).
“Competing quantum effects in the free energy profiles and diffusion rates of hydrogen and deuterium molecules through clathrate hydrates”. J. R. Cendagorta, A. Powers, T. J. H. Hele, O. Marsalek, Z.Bacic, and M. E.Tuckerman Phys. Chem. Chem. Phys. 18, 32169 (2016).
“Advanced potential energy surfaces for molecular simulation”. A. Albaugh, H. A. Boateng, R. T. Bradshaw, O. N. Demerdash, J. Dziedzic, Y. Mao, D. T. Margul, J. Swails, Q. Zeng, D. A. Case, P. Eastman, J. W. Essex, M. Head-Gorgon, V.S. Pande, J. W. Ponder, Y. Shao, C.-K. Skylaris, I. T.Todorov, M. E. Tuckerman, and T. Head-Gordon J. Phys. Chem. B 120, 9811 (2016).
“Isostructural Cocrystals of 1,3,5-Trinitrobenzene Assembled by Halogen Bonding.” J. C. Bennion, L. Vogt, M. E. Tuckerman, A. J. Matzger Cryst. Growth & Design 16, 4688 (2016).
"Report on the sixth blind test of organic crystal structure prediction methods.” A. M. Reilly, R. I. Copper, C. S. Adjiman, S. Bhattacharya, A. D. Boese, J. G. Brandenburg, P. J. Bygrave, R. Bylsma, J. Campbell, R. Car, D. H. Case, R. Chadha, J. C. Cole, K. Cosburn, H. M. Cuppen, F. Curtis, G. M. Day, R. A. DiStasio, Jr., A. Dzyabchenko, B. P. van Eijck, D. Elking, J. A. van den Ende, J. C. Facelli, M. B. Ferraro, L. Fusti-Molnar, L. M. Ghiringhelli, H. Goto, S. Grimme, R. Guo, D. W. M. Hofmann, J. Hoja, R. K. Hylton, J. Iuzzolino, W. Jankiewicz, D. T. de Jong, J. Kendrick, N. J. J. de Klerk, H. -Y. Ko, L. N. Kuleshova, X. Li, S. Lohani, F. J. J. Leusen, A. M. Lund, J. Lv, Y. Ma, N. Marom, A. Masunov, P. McCabe, D. P. McMahon, H. Meekes, M. P. Metz, A. J. Misquitta, S. Mohamed, B. Monserrat, R. J. Needs, M. A. Neumann, J. Nyman, S. Obata, H. Oberhofer, A. Oganov, A. M. Orendt, G. I. Pagola, C. C. Pantelides, C. J. Pickard, R. Podeszwa, L. S. Price, S. L. Price, A. Pulido, M. Read, K. Reuter, E. Schneider, C. Schober, G. P. Shields, P. Singh, I.J. Sugden, K. Szalewicz, C. R. Taylor, A. Tkatchenko, M. E. Tuckerman, F. Vacarro, M. Vasileiadis,A. Vazquez-Mayagoitia, L. Vogt, Y. Wang, R. E. Watson, G. A. de Wlis, J. Yang, Q. Zhu, C. R. Groom Acta Cryst. B72, 439 (2016).
“Exploring polymorphism of benzene and naphthalene with free energy based enhanced molecular dynamics.” E. Schneider, L. Vogt, and M. E. Tuckerman, Acta Cryst. B72, 542 (2016).
“From classical to quantum and back: Hamiltonian adaptive coupling of classical and path integral models of atoms.” K. Kreis, M. E. Tuckerman, D. Donadio, K. Kremer, and R. Potestio J. Chem.Theor. Comput. 12, 3030 (2016).
“A stochastic, resonance-free multiple time-step algorithm for polarizable models that permits very large time steps” D. Margul and M. E. Tuckerman, J. Chem. Theor. Comput. 12, 2170 (2016).
“Resorcinol crystallization from the melt: A new ambient phase and new “riddles”.” Q. Zhu, A. Shtukenberg, D. Carter, T. -Q. Yu, J. Yang, M. Chen. P. Raiteri, A. R. Oganov, B. Pokroy, I. Polishchuk, P. J. Bygrave, G. M. Day, A. L. Rohl, M. E. Tuckerman, B. Kahr, J. Am. Chem. Soc. 138, 4881 (2016).
“Impact of the condensed-phase environment on the translation-rotation eigenstates and spectra of a hydrogen molecule in clathrate hydrates.” A. Powers, O. Marsalek, M. Xu, L. Ulivi, D. Colognesi, M.E. Tuckerman, and Z. Bacic, J. Phys. Chem. Lett. 7, 308 (2016).
"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).
Books Authored
Statistical Mechanics: Theory and Molecular Simulation, M. E. Tuckerman, Oxford University Press (2010)