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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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    2003

    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 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

    Molecular dynamics study of the connection between flap closing and binding of fullerene-based inhibitors of the HIV-1 protease

    Zhu, Z., Schuster, D. I. & Tuckerman, M. E., Feb 11 2003, In : Biochemistry. 42, 5, p. 1326-1333 8 p.

    Research output: Contribution to journalArticle

    2002

    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

    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

    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

    On the use of the adiabatic molecular dynamics technique in the calculation of free energy profiles

    Rosso, L., Mináry, P., Zhu, Z. & Tuckerman, M. E., Mar 15 2002, In : Journal of Chemical Physics. 116, 11, p. 4389-4402 14 p.

    Research output: Contribution to journalArticle

    Stress concentration in a pipeline with surface hollow in the form of a semiellipsoid of revolution

    Tuckerman, M. E., Marx, D. & Parrinello, M., 2002, In : Materials Science. 38, 2, p. 198-206 9 p.

    Research output: Contribution to journalArticle

    The nature and transport mechanism of hydrated hydroxide ions in aqueous solution

    Tuckerman, M. E., Marx, D. & Parrinello, M., Jun 27 2002, In : Nature. 417, 6892, p. 925-929 5 p.

    Research output: Contribution to journalArticle

    Using novel variable transformations to enhance conformational sampling in molecular dynamics

    Zhu, Z., Tuckerman, M. E., Samuelson, S. O. & Martyna, G. J., Mar 11 2002, In : Physical Review Letters. 88, 10, p. 1002011-1002014 4 p., 100201.

    Research output: Contribution to journalArticle

    2001

    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

    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

    Non-Hamiltonian molecular dynamics: Generalizing Hamiltonian phase space principles to non-Hamiltonian systems

    Tuckerman, M. E., Liu, Y., Ciccotti, G. & Martyna, G. J., Jul 22 2001, In : Journal of Chemical Physics. 115, 4, p. 1678-1702 25 p.

    Research output: Contribution to journalArticle

    Protonic defects in hydrogen bonded liquids: Structure and dynamics in ammonia and comparison with water

    Liu, Y. & Tuckerman, M. E., Jul 19 2001, In : Journal of Physical Chemistry B. 105, 28, p. 6598-6610 13 p.

    Research output: Contribution to journalArticle

    Structural properties of molten silicates from ab initio molecular-dynamics simulations: Comparison between CaO-Al2O3-SiO2 and SiO2

    Benoit, M., Ispas, S. & Tuckerman, M. E., Dec 1 2001, In : Physical Review B - Condensed Matter and Materials Physics. 64, 22, p. 2242051-22420510 20178460 p., 224205.

    Research output: Contribution to journalArticle

    2000

    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

    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

    Nonequilibrium molecular dynamics

    Mundy, C. J., Balasubramanian, S., Bagchi, K., Tuckerman, M. E., Martyna, G. J. & Klein, M. L., 2000, In : Reviews in Computational Chemistry. 14, p. 291-397 107 p.

    Research output: Contribution to journalArticle

    Solvated excess protons in water: Quantum effects on the hydration structure

    Marx, D., Tuckerman, M. E. & Parrinello, M., 2000, In : Journal of Physics: Condensed Matter. 12, 8 A, p. A153-A159

    Research output: Contribution to journalArticle

    Structural and dynamical behavior of an azide anion in water from ab initio molecular dynamics calculations

    Yarne, D. A., Tuckerman, M. E. & Klein, M. L., Aug 15 2000, In : Chemical Physics. 258, 2-3, p. 163-169 7 p.

    Research output: Contribution to journalArticle

    Understanding Modern Molecular Dynamics: Techniques and Applications

    Tuckerman, M. E. & Martyna, G. J., Jan 20 2000, In : Journal of Physical Chemistry B. 104, 2, p. 159-178 20 p.

    Research output: Contribution to journalArticle

    1999

    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

    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

    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

    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

    Molecular dynamics algorithms for path integrals at constant pressure

    Martyna, G. J., Hughes, A. & Tuckerman, M. E., Feb 15 1999, In : Journal of Chemical Physics. 110, 7, p. 3275-3290 16 p.

    Research output: Contribution to journalArticle

    On the classical statistical mechanics of non-Hamiltonian systems

    Tuckerman, M. E., Mundy, C. J. & Martyna, G. J., Jan 15 1999, In : Europhysics Letters. 45, 2, p. 149-155 7 p.

    Research output: Contribution to journalArticle

    Quantum dynamics via adiabatic ab initio centroid molecular dynamics

    Marx, D., Tuckerman, M. E. & Martyna, G. J., May 1999, In : Computer Physics Communications. 118, 2, p. 166-184 19 p.

    Research output: Contribution to journalArticle

    Simulation studies of liquid ammonia by classical ab initio, classical, and path-integral molecular dynamics

    Diraison, M., Martyna, G. J. & Tuckerman, M. E., Jul 15 1999, In : Journal of Chemical Physics. 111, 3, p. 1096-1103 8 p.

    Research output: Contribution to journalArticle

    The nature of the hydrated excess proton in water

    Marx, D., Tuckerman, M. E., Hutter, J. & Parrinello, M., Feb 18 1999, In : Nature. 397, 6720, p. 601-604 4 p.

    Research output: Contribution to journalArticle

    1998

    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

    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 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

    Quantum nuclear ab Initio molecular dynamics study of water wires

    Mei, H. S., Tuckerman, M. E., Sagnella, D. E. & Klein, M. L., Dec 10 1998, In : Journal of Physical Chemistry B. 102, 50, p. 10446-10458 13 p.

    Research output: Contribution to journalArticle

    1997

    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

    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

    On the quantum nature of the shared proton in hydrogen bonds

    Tuckerman, M. E., Marx, D., Klein, M. L. & Parrinello, M., Feb 7 1997, In : Science. 275, 5301, p. 817-820 4 p.

    Research output: Contribution to journalArticle

    Toward a statistical thermodynamics of steady states

    Tuckerman, M. E., Mundy, C. J. & Klein, M. L., 1997, In : Physical Review Letters. 78, 11, p. 2042-2045 4 p.

    Research output: Contribution to journalArticle

    1996

    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

    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

    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

    1995

    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

    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