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Mark Tuckerman

Prof Of Chemistry And Mathematics

    1990 …2020

    Research output per year

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    Research Output

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    Dynamical spatial warping: A novel method for the conformational sampling of biophysical structure

    Minary, P., Tuckerman, M. E. & Martyna, G. J., 2007, In : SIAM Journal on Scientific Computing. 30, 4, p. 2055-2083 29 p.

    Research output: Contribution to journalArticle

    Dynamic friction on rigid and flexible bonds

    Berne, B. J., Tuckerman, M. E., Straub, J. E. & Bug, A. L. R., 1990, In : The Journal of Chemical Physics. 93, 7, p. 5084-5095 12 p.

    Research output: Contribution to journalArticle

    Effect of N-HS amide-thiolate hydrogen bonding on bond lengths in rubredoxin models [(CH3)3NCH2CONH2] 2[M(S2-o-xyl)2]

    Chung, W. P., Dewan, J. C., Tuckerman, M. & Walters, M. A., Aug 1999, In : Inorganica Chimica Acta. 291, 1-2, p. 388-394 7 p.

    Research output: Contribution to journalArticle

    Efficient and general algorithms for path integral Car-Parrinello molecular dynamics

    Tuckerman, M. E., 1996, In : Journal of Chemical Physics. 104, 14, p. 5579-5588 10 p.

    Research output: Contribution to journalArticle

    Efficient and precise solvation free energies via alchemical adiabatic molecular dynamics

    Abrams, J. B., Rosso, L. & Tuckerman, M. E., 2006, In : Journal of Chemical Physics. 125, 7, 074115.

    Research output: Contribution to journalArticle

    Efficient calculation of free energy differences associated with isotopic substitution using path-integral molecular dynamics

    Marsalek, O., Chen, P. Y., Dupuis, R., Benoit, M., Méheut, M., Bačić, Z. & Tuckerman, M. E., Apr 8 2014, In : Journal of chemical theory and computation. 10, 4, p. 1440-1453 14 p.

    Research output: Contribution to journalArticle

    Efficient evaluation of nonlocal pseudopotentials via euler exponential spline interpolation

    Lee, H. S., Tuckerman, M. E. & Martyna, G. J., Sep 5 2005, In : ChemPhysChem. 6, 9, p. 1827-1835 9 p.

    Research output: Contribution to journalArticle

    Efficient molecular dynamics and hybrid Monte Carlo algorithms for path integrals

    Tuckerman, M. E., Berne, B. J., Martyna, G. J. & Klein, M. L., 1993, In : The Journal of Chemical Physics. 99, 4, p. 2796-2808 13 p.

    Research output: Contribution to journalArticle

    Elucidating the Proton Transport Pathways in Liquid Imidazole with First-Principles Molecular Dynamics

    Long, Z., Atsango, A. O., Napoli, J. A., Markland, T. E. & Tuckerman, M. E., Aug 6 2020, In : Journal of Physical Chemistry Letters. 11, 15, p. 6156-6163 8 p.

    Research output: Contribution to journalArticle

    Endpoint-restricted adiabatic free energy dynamics approach for the exploration of biomolecular conformational equilibria

    Cuendet, M. A., Margul, D. T., Schneider, E., Vogt-Maranto, L. & Tuckerman, M. E., Aug 21 2018, In : Journal of Chemical Physics. 149, 7, 072316.

    Research output: Contribution to journalArticle

    Enhanced conformational sampling of peptides via reduced side-chain and solvent masses

    Lin, I. C. & Tuckerman, M. E., Dec 9 2010, In : Journal of Physical Chemistry B. 114, 48, p. 15935-15940 6 p.

    Research output: Contribution to journalArticle

    Enol tautomers of Watson-Crick base pair models are metastable because of nuclear quantum effects

    Pérez, A., Tuckerman, M. E., Hjalmarson, H. P. & Von Lilienfeld, O. A., Aug 25 2010, In : Journal of the American Chemical Society. 132, 33, p. 11510-11515 6 p.

    Research output: Contribution to journalArticle

    Explicit reversible integrators for extended systems dynamics

    Martyna, G. J., Tuckerman, M. E., Tobias, D. J. & Klein, M. L., Apr 10 1996, In : Molecular Physics. 87, 5, p. 1117-1157 41 p.

    Research output: Contribution to journalArticle

    Exploiting multiple levels of parallelism in molecular dynamics based calculations via modern techniques and software paradigms on distributed memory computers

    Tuckerman, M. E., Yarne, D. A., Samuelson, S. O., Hughes, A. L. & Martyna, G. J., Jun 9 2000, In : Computer Physics Communications. 128, 1, p. 333-376 44 p.

    Research output: Contribution to journalArticle

    Failure of perturbative DFT-Derived STM images of organic molecules on semiconductor surfaces

    Hayes, R. L. & Tuckerman, M. E., Sep 9 2010, In : Journal of Physical Chemistry C. 114, 35, p. 15102-15108 7 p.

    Research output: Contribution to journalArticle

    Finding Free-Energy Landmarks of Chemical Reactions

    Shiga, M. & Tuckerman, M. E., Nov 1 2018, In : Journal of Physical Chemistry Letters. 9, 21, p. 6207-6214 8 p.

    Research output: Contribution to journalArticle

    Fine-grained parallelization of the Car-Parrinello ab initio molecular dynamics method on the IBM Blue Gene/L supercomputer

    Bohm, E., Bhatele, A., Kalé, L. V., Tuckerman, M. E., Kumar, S., Gunnels, J. A. & Martyna, G. J., 2008, In : IBM Journal of Research and Development. 52, 1-2, p. 159-176 18 p.

    Research output: Contribution to journalArticle

    First-principles calculation of the 17O NMR parameters of a calcium aluminosilicate glass

    Benoit, M., Profeta, M., Mauri, F., Pickard, C. J. & Tuckerman, M. E., Apr 7 2005, In : Journal of Physical Chemistry B. 109, 13, p. 6052-6060 9 p.

    Research output: Contribution to journalArticle

    First principles molecular dynamics study of proton dynamics and transport in phosphoric acid/imidazole (2:1) system

    Vilčiauskas, L., Tuckerman, M. E., Melchior, J. P., Bester, G. & Kreuer, K. D., 2013, In : Solid State Ionics. 252, p. 34-39 6 p.

    Research output: Contribution to journalArticle

    Free energy reconstruction from metadynamics or adiabatic free energy dynamics simulations

    Cuendet, M. A. & Tuckerman, M. E., Aug 12 2014, In : Journal of chemical theory and computation. 10, 8, p. 2975-2986 12 p.

    Research output: Contribution to journalArticle

    From classical to quantum and back: A Hamiltonian scheme for adaptive multiresolution classical/path-integral simulations

    Kreis, K., Tuckerman, M. E., Donadio, D., Kremer, K. & Potestio, R., Jul 12 2016, In : Journal of chemical theory and computation. 12, 7, p. 3030-3039 10 p.

    Research output: Contribution to journalArticle

    From classical to quantum and back: Hamiltonian adaptive resolution path integral, ring polymer, and centroid molecular dynamics

    Kreis, K., Kremer, K., Potestio, R. & Tuckerman, M. E., Dec 28 2017, In : Journal of Chemical Physics. 147, 24, 244104.

    Research output: Contribution to journalArticle

    Generalized Gaussian moment thermostatting: A new continuous dynamical approach to the canonical ensemble

    Liu, Y. & Tuckerman, M. E., Jan 22 2000, In : Journal of Chemical Physics. 112, 4, p. 1685-1700 16 p.

    Research output: Contribution to journalArticle

    Heating and flooding: A unified approach for rapid generation of free energy surfaces

    Chen, M., Cuendet, M. A. & Tuckerman, M. E., Jul 14 2012, In : Journal of Chemical Physics. 137, 2, 024102.

    Research output: Contribution to journalArticle

    Heavy-atom skeleton quantization and proton tunneling in "intermediate-barrier" hydrogen bonds

    Tuckerman, M. E. & Marx, D., May 21 2001, In : Physical Review Letters. 86, 21, p. 4946-4949 4 p.

    Research output: Contribution to journalArticle

    How accurately do current force fields predict experimental peptide conformations? An adiabatic free energy dynamics study

    Tzanov, A. T., Cuendet, M. A. & Tuckerman, M. E., Jun 19 2014, In : Journal of Physical Chemistry B. 118, 24, p. 6539-6552 14 p.

    Research output: Contribution to journalArticle

    Hydroxide anion at the air-water interface

    Mundy, C. J., Kuo, I. F. W., Tuckerman, M. E., Lee, H. S. & Tobias, D. J., 2009, In : Chemical Physics Letters. 481, 1-3, p. 2-8 7 p.

    Research output: Contribution to journalArticle

    Hydroxide Ion Diffusion in Anion-Exchange Membranes at Low Hydration: Insights from Ab Initio Molecular Dynamics

    Zelovich, T., Vogt-Maranto, L., Hickner, M. A., Paddison, S. J., Bae, C., Dekel, D. R. & Tuckerman, M. E., Aug 13 2019, In : Chemistry of Materials. 31, 15, p. 5778-5787 10 p.

    Research output: Contribution to journalArticle

    Impact of the Condensed-Phase Environment on the Translation-Rotation Eigenstates and Spectra of a Hydrogen Molecule in Clathrate Hydrates

    Powers, A., Marsalek, O., Xu, M., Ulivi, L., Colognesi, D., Tuckerman, M. E. & Bačić, Z., Jan 21 2016, In : Journal of Physical Chemistry Letters. 7, 2, p. 308-313 6 p.

    Research output: Contribution to journalArticle

    Importance of a Fully Anharmonic Treatment of Equilibrium Isotope Fractionation Properties of Dissolved Ionic Species As Evidenced by Li+(aq)

    Dupuis, R., Benoit, M., Tuckerman, M. E. & Méheut, M., Jul 18 2017, In : Accounts of Chemical Research. 50, 7, p. 1597-1605 9 p.

    Research output: Contribution to journalArticle

    Integrating the Car-Parrinello equations. I. Basic integration techniques

    Tuckerman, M. E. & Parrinello, M., 1994, In : The Journal of Chemical Physics. 101, 2, p. 1302-1315 14 p.

    Research output: Contribution to journalArticle

    Integrating the Car-Parrinello equations. II. Multiple time scale techniques

    Tuckerman, M. E. & Parrinello, M., 1994, In : The Journal of Chemical Physics. 101, 2, p. 1316-1329 14 p.

    Research output: Contribution to journalArticle

    Integrating the Car-Parrinello equations. III. Techniques for ultrasoft pseudopotentials

    Hutter, J., Tuckerman, M. & Parrinello, M., 1995, In : The Journal of Chemical Physics. 102, 2, p. 859-871 13 p.

    Research output: Contribution to journalArticle

    Isostructural Cocrystals of 1,3,5-Trinitrobenzene Assembled by Halogen Bonding

    Bennion, J. C., Vogt, L., Tuckerman, M. E. & Matzger, A. J., Aug 3 2016, In : Crystal Growth and Design. 16, 8, p. 4688-4693 6 p.

    Research output: Contribution to journalArticle

    Liquid Structure and Transport Properties of the Deep Eutectic Solvent Ethaline

    Zhang, Y., Poe, D., Heroux, L., Squire, H., Doherty, B. W., Long, Z., Dadmun, M., Gurkan, B., Tuckerman, M. E. & Maginn, E. J., Jun 25 2020, In : Journal of Physical Chemistry B. 124, 25, p. 5251-5264 14 p.

    Research output: Contribution to journalArticle

    Locating landmarks on high-dimensional free energy surfaces

    Chen, M., Yu, T. Q. & Tuckerman, M. E., Mar 17 2015, In : Proceedings of the National Academy of Sciences of the United States of America. 112, 11, p. 3235-3240 6 p.

    Research output: Contribution to journalArticle

    Long range interactions on wires: A reciprocal space based formalism

    Mináry, P., Morrone, J. A., Yame, D. A., Tuckerman, M. E. & Martyna, G. J., Dec 15 2004, In : Journal of Chemical Physics. 121, 23, p. 11949-11956 8 p., 8.

    Research output: Contribution to journalArticle

    Long time molecular dynamics for enhanced conformational sampling in biomolecular systems

    Minary, P., Tuckerman, M. E. & Martyna, G. J., Oct 8 2004, In : Physical Review Letters. 93, 15, p. 150201-1-150201-4

    Research output: Contribution to journalArticle

    Mapping the backbone dihedral free-energy surfaces in small peptides in solution using adiabatic free-energy dynamics

    Rosso, L., Abrams, J. B. & Tuckerman, M. E., Mar 10 2005, In : Journal of Physical Chemistry B. 109, 9, p. 4162-4167 6 p.

    Research output: Contribution to journalArticle

    Measure-preserving integrators for molecular dynamics in the isothermal-isobaric ensemble derived from the Liouville operator

    Yu, T. Q., Alejandre, J., López-Rendón, R., Martyna, G. J. & Tuckerman, M. E., May 12 2010, In : Chemical Physics. 370, 1-3, p. 294-305 12 p.

    Research output: Contribution to journalArticle

    Melt Crystallization for Paracetamol Polymorphism

    Shtukenberg, A. G., Tan, M., Vogt-Maranto, L., Chan, E. J., Xu, W., Yang, J., Tuckerman, M. E., Hu, C. T. & Kahr, B., Jul 3 2019, In : Crystal Growth and Design. 19, 7, p. 4070-4080 11 p.

    Research output: Contribution to journalArticle

    Mesoscale Simulations of Anion Exchange Membranes Based on Quaternary Ammonium Tethered Triblock Copolymers

    Sepehr, F., Liu, H., Luo, X., Bae, C., Tuckerman, M. E., Hickner, M. A. & Paddison, S. J., Jun 13 2017, In : Macromolecules. 50, 11, p. 4397-4405 9 p.

    Research output: Contribution to journalArticle

    Microscopic mechanisms of equilibrium melting of a solid

    Samanta, A., Tuckerman, M. E., Yu, T. Q. & Weinan E, E., Nov 7 2014, In : Science. 346, 6210, p. 729-732 4 p.

    Research output: Contribution to journalArticle

    Modified nonequilibrium molecular dynamics for fluid flows with energy conservation

    Tuckerman, M. E., Mundy, C. J., Balasubramanian, S. & Klein, M. L., Apr 1 1997, In : Journal of Chemical Physics. 106, 13, p. 5615-5621 7 p.

    Research output: Contribution to journalArticle