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Mark Tuckerman

Prof Of Chemistry And Mathematics

    1990 …2020

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    Ab initio molecular dynamics simulation of the solvation and transport of H3O+ and OH- ions in water

    Tuckerman, M., Laasonen, K., Sprik, M. & Parrinello, M., 1995, In : Journal of physical chemistry. 99, 16, p. 5749-5752 4 p.

    Research output: Contribution to journalArticle

    Ab initio molecular dynamics simulation of the solvation and transport of hydronium and hydroxyl ions in water

    Tuckerman, M., Laasonen, K., Sprik, M. & Parrinello, M., 1995, In : The Journal of Chemical Physics. 103, 1, p. 150-161 12 p.

    Research output: Contribution to journalArticle

    Ab initio molecular dynamics simulation of the structure and proton transport dynamics of methanol-water solutions

    Morrone, J. A., Haslinger, K. E. & Tuckerman, M. E., Mar 2 2006, In : Journal of Physical Chemistry B. 110, 8, p. 3712-3720 9 p.

    Research output: Contribution to journalArticle

    Ab initio molecular dynamics simulations

    Tuckerman, M. E., Ungar, P. J., Von Rosenvinge, T. & Klein, M. L., Aug 1 1996, In : Journal of physical chemistry. 100, 31, p. 12878-12887 10 p.

    Research output: Contribution to journalArticle

    Ab initio molecular dynamics simulations investigating proton transfer in perfluorosulfonic acid functionalized carbon nanotubes

    Habenicht, B. F., Paddison, S. J. & Tuckerman, M. E., Aug 21 2010, In : Physical Chemistry Chemical Physics. 12, 31, p. 8728-8732 5 p.

    Research output: Contribution to journalArticle

    Ab initio molecular dynamics studies of the liquid-vapor interface of an HC1 solution

    Lee, H. S. & Tuckerman, M. E., Mar 12 2009, In : Journal of Physical Chemistry A. 113, 10, p. 2144-2151 8 p.

    Research output: Contribution to journalArticle

    Ab initio molecular dynamics study of crystal hydrates of HCl including path integral results

    Von Rosenvinge, T., Tuckerman, M. E. & Klein, M. L., 1997, In : Faraday discussions. 106, p. 273-289 17 p.

    Research output: Contribution to journalArticle

    Ab initio molecular dynamics study of crystalline nitric acid trihydrate

    Sullivan, D. M., Bagchi, K., Tuckerman, M. E. & Klein, M. L., Oct 28 1999, In : Journal of Physical Chemistry A. 103, 43, p. 8678-8683 6 p.

    Research output: Contribution to journalArticle

    Ab Initio Molecular Dynamics Study of Hydroxide Diffusion Mechanisms in Nanoconfined Structural Mimics of Anion Exchange Membranes

    Zelovich, T., Long, Z., Hickner, M., Paddison, S. J., Bae, C. & Tuckerman, M. E., Feb 28 2019, In : Journal of Physical Chemistry C. 123, 8, p. 4638-4653 16 p.

    Research output: Contribution to journalArticle

    Ab initio molecular dynamics study of proton mobility in liquid methanol

    Morrone, J. A. & Tuckerman, M. E., Sep 1 2002, In : Journal of Chemical Physics. 117, 9, p. 4403-4413 11 p.

    Research output: Contribution to journalArticle

    Ab initio molecular dynamics study of solid nitromethane

    Tuckerman, M. E. & Klein, M. L., Feb 6 1998, In : Chemical Physics Letters. 283, 3-4, p. 147-151 5 p.

    Research output: Contribution to journalArticle

    Ab initio molecular dynamics study of the aqueous HOO- ion

    Ma, Z., Anick, D. & Tuckerman, M. E., Jul 17 2014, In : Journal of Physical Chemistry B. 118, 28, p. 7937-7945 9 p.

    Research output: Contribution to journalArticle

    Ab initio molecular dynamics with discrete variable representation basis sets: Techniques and application to liquid water

    Lee, H. S. & Tuckerman, M. E., Apr 27 2006, In : Journal of Physical Chemistry A. 110, 16, p. 5549-5560 12 p.

    Research output: Contribution to journalArticle

    Ab initio simulations of water and water ions

    Tuckerman, M. E., Laasonen, K., Sprik, M. & Parrinello, M., 1994, In : Journal of Physics: Condensed Matter. 6, 23A, p. A93-A100 010.

    Research output: Contribution to journalArticle

    Advanced Potential Energy Surfaces for Molecular Simulation

    Albaugh, A., Boateng, H. A., Bradshaw, R. T., Demerdash, O. N., Dziedzic, J., Mao, Y., Margul, D. T., Swails, J., Zeng, Q., Case, D. A., Eastman, P., Wang, L. P., Essex, J. W., Head-Gordon, M., Pande, V. S., Ponder, J. W., Shao, Y., Skylaris, C. K., Todorov, I. T., Tuckerman, M. E. & 1 others, Head-Gordon, T., Sep 22 2016, In : Journal of Physical Chemistry B. 120, 37, p. 9811-9832 22 p.

    Research output: Contribution to journalArticle

    Alchemical variations of intermolecular energies according to molecular grand-canonical ensemble density functional theory

    Anatole Von Lilienfeld, O. & Tuckerman, M. E., May 2007, In : Journal of chemical theory and computation. 3, 3, p. 1083-1090 8 p.

    Research output: Contribution to journalArticle

    Algorithms and novel applications based on the isokinetic ensemble. I. Biophysical and path integral molecular dynamics

    Minary, P., Martyna, G. J. & Tuckerman, M. E., Feb 8 2003, In : Journal of Chemical Physics. 118, 6, p. 2510-2526 17 p.

    Research output: Contribution to journalArticle

    Algorithms and novel applications based on the isokinetic ensemble. II. Ab initio molecular dynamics

    Minary, P., Martyna, G. J. & Tuckerman, M. E., Feb 8 2003, In : Journal of Chemical Physics. 118, 6, p. 2527-2538 12 p.

    Research output: Contribution to journalArticle

    A Liouville-operator derived measure-preserving integrator for molecular dynamics simulations in the isothermal-isobaric ensemble

    Tuckerman, M. E., Alejandre, J., López-Rendón, R., Jochim, A. L. & Martyna, G. J., May 12 2006, In : Journal of Physics A: Mathematical and General. 39, 19, p. 5629-5651 23 p.

    Research output: Contribution to journalArticle

    A molecular dynamics simulation of the HIV-1 protease complexes with C60, and fullerene-based anti-viral agents

    Mi, H., Schuster, D. I., Wilson, SR. & Tuckerman, M., 1999, In : Proceedings of the Electrochemical Society. 99, p. 256

    Research output: Contribution to journalArticle

    An ab initio path integral molecular dynamics study of double proton transfer in the formic acid dimer

    Miura, S., Tuckerman, M. E. & Klein, M. L., 1998, In : Journal of Chemical Physics. 109, 13, p. 5290-5299 10 p.

    Research output: Contribution to journalArticle

    An adiabatic molecular dynamics method for the calculation of free energy profiles

    Rosso, L. & Tuckerman, M. E., Jan 1 2002, In : Molecular Simulation. 28, 1-2, p. 91-112 22 p.

    Research output: Contribution to journalArticle

    An empirical valence bond model for proton transfer in water

    Sagnella, D. E. & Tuckerman, M. E., Feb 1 1998, In : Journal of Chemical Physics. 108, 5, p. 2073-2083 11 p.

    Research output: Contribution to journalArticle

    A new reciprocal space based treatment of long range interactions on surfaces

    Mináry, P., Tuckerman, M. E., Pihakari, K. A. & Martyna, G. J., Apr 1 2002, In : Journal of Chemical Physics. 116, 13, p. 5351-5362 12 p.

    Research output: Contribution to journalArticle

    A polarizable multistate empirical valence bond model for proton transport in aqueous solution

    Brancato, G. & Tuckerman, M. E., Jun 8 2005, In : Journal of Chemical Physics. 122, 22, 224507.

    Research output: Contribution to journalArticle

    Aqueous basic solutions: Hydroxide solvation, structural diffusion, and comparison to the hydrated proton

    Marx, D., Chandra, A. & Tuckerman, M. E., Apr 14 2010, In : Chemical reviews. 110, 4, p. 2174-2216 43 p.

    Research output: Contribution to journalArticle

    A reciprocal space based method for treating long range interactions in ab initio and force-field-based calculations in clusters

    Martyna, G. J. & Tuckerman, M. E., Feb 8 1999, In : Journal of Chemical Physics. 110, 2-12, p. 2810-2821 12 p.

    Research output: Contribution to journalArticle

    A simple quantum mechanical/molecular mechanical (QM/MM) model for methanol

    Morrone, J. A. & Tuckerman, M. E., Mar 14 2003, In : Chemical Physics Letters. 370, 3-4, p. 406-411 6 p.

    Research output: Contribution to journalArticle

    Bypassing the Kohn-Sham equations with machine learning

    Brockherde, F., Vogt, L., Li, L., Tuckerman, M. E., Burke, K. & Müller, K. R., Dec 1 2017, In : Nature communications. 8, 1, 872.

    Research output: Contribution to journalArticle

    Combining Iteration-Free Polarization with Large Time Step Stochastic-Isokinetic Integration

    Albaugh, A., Tuckerman, M. E. & Head-Gordon, T., Apr 9 2019, In : Journal of chemical theory and computation. 15, 4, p. 2195-2205 11 p.

    Research output: Contribution to journalArticle

    Comparison of rate theories for generalized Langevin dynamics

    Tucker, S. C., Tuckerman, M. E., Berne, B. J. & Pollak, E., 1991, In : Journal of Chemical Physics. 95, 8, p. 5809-5826 18 p.

    Research output: Contribution to journalArticle

    Comparison of the Performance of Machine Learning Models in Representing High-Dimensional Free Energy Surfaces and Generating Observables

    Cendagorta, J. R., Tolpin, J., Schneider, E., Topper, R. Q. & Tuckerman, M. E., May 7 2020, In : Journal of Physical Chemistry B. 124, 18, p. 3647-3660 14 p.

    Research output: Contribution to journalArticle

    Concerted Hydrogen-Bond Dynamics in the Transport Mechanism of the Hydrated Proton: A First-Principles Molecular Dynamics Study

    Berkelbach, T. C., Lee, H. S. & Tuckerman, M. E., Nov 30 2009, In : Physical Review Letters. 103, 23, 238302.

    Research output: Contribution to journalArticle

    Concerted proton-electron transfer to dioxygen in water

    Snir, O., Wang, Y., Tuckerman, M. E., Geletii, Y. V. & Weinstock, I. A., Aug 25 2010, In : Journal of the American Chemical Society. 132, 33, p. 11678-11691 14 p.

    Research output: Contribution to journalArticle

    Constant pressure ab initio molecular dynamics with discrete variable representation basis sets

    Ma, Z. & Tuckerman, M., Nov 14 2010, In : Journal of Chemical Physics. 133, 18, 184110.

    Research output: Contribution to journalArticle

    Constrained isothermal-isobaric molecular dynamics with full atomic virial

    Ciccotti, G., Martyna, G. J., Melchionna, S. & Tuckerman, M. E., Jul 19 2001, In : Journal of Physical Chemistry B. 105, 28, p. 6710-6715 6 p.

    Research output: Contribution to journalArticle

    Disorderly Conduct of Benzamide IV: Crystallographic and Computational Analysis of High Entropy Polymorphs of Small Molecules

    Fellah, N., Shtukenberg, A. G., Chan, E. J., Vogt-Maranto, L., Xu, W., Li, C., Tuckerman, M. E., Kahr, B. & Ward, M. D., Apr 1 2020, In : Crystal Growth and Design. 20, 4, p. 2670-2682 13 p.

    Research output: Contribution to journalArticle