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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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    2010

    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

    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

    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

    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

    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

    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

    The effects of the hydrophobic environment on proton mobility in perfluorosulfonic acid systems: An ab initio molecular dynamics study

    Habenicht, B. F., Paddison, S. J. & Tuckerman, M. E., Aug 14 2010, In : Journal of Materials Chemistry. 20, 30, p. 6342-6351 10 p.

    Research output: Contribution to journalArticle

    2009

    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

    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

    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

    Proton transport in triflic acid hydrates studied via path integral car-parrinello molecular dynamics

    Hayes, R. L., Paddison, S. J. & Tuckerman, M. E., Dec 31 2009, In : Journal of Physical Chemistry B. 113, 52, p. 16574-16589 16 p.

    Research output: Contribution to journalArticle

    2008

    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

    2007

    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

    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

    Role of surface dimer dynamics in creating ordered organic-semiconductor interfaces

    Hayes, R. L. & Tuckerman, M. E., Oct 10 2007, In : Journal of the American Chemical Society. 129, 40, p. 12172-12180 9 p.

    Research output: Contribution to journalArticle

    2006

    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 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

    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

    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

    Molecular dynamics simulations of aqueous solutions of ethanolamines

    López-Rendón, R., Mora, M. A., Alejandre, J. & Tuckerman, M. E., Aug 3 2006, In : Journal of Physical Chemistry B. 110, 30, p. 14652-14658 7 p.

    Research output: Contribution to journalArticle

    Molecular grand-canonical ensemble density functional theory and exploration of chemical space

    Von Lilienfeld, O. A. & Tuckerman, M. E., 2006, In : Journal of Chemical Physics. 125, 15, 154104.

    Research output: Contribution to journalArticle

    Revisiting the structure of (LiCH 3) n aggregates using Car-Parrinello molecular dynamics

    Gérard, H., De La Lande, A., Maddaluno, J., Parisel, O. & Tuckerman, M. E., Apr 13 2006, In : Journal of Physical Chemistry A. 110, 14, p. 4787-4794 8 p.

    Research output: Contribution to journalArticle

    Structure and dynamics of OH - (aq)

    Tuckerman, M. E., Chandra, A. & Marx, D., Feb 2006, In : Accounts of Chemical Research. 39, 2, p. 151-158 8 p.

    Research output: Contribution to journalArticle

    Unexpected deacetylation mechanism suggested by a density functional theory QM/MM study of histone-deacetylase-like protein

    Corminboeuf, C., Hu, P., Tuckerman, M. E. & Zhang, Y., Apr 12 2006, In : Journal of the American Chemical Society. 128, 14, p. 4530-4531 2 p.

    Research output: Contribution to journalArticle

    2005

    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

    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

    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

    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

    Reaction mechanism of cis-1,3-butadiene addition to the Si(100)-2 x 1 surface

    Minary, P. & Tuckerman, M. E., Feb 2 2005, In : Journal of the American Chemical Society. 127, 4, p. 1110-1111 2 p.

    Research output: Contribution to journalArticle

    2004

    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

    On-the-fly localization of electronic orbitals in Car-Parrinello molecular dynamics

    Iftimie, R., Thomas, J. W. & Tuckerman, M. E., Feb 1 2004, In : Journal of Chemical Physics. 120, 5, p. 2169-2181 13 p.

    Research output: Contribution to journalArticle

    Reaction pathway of the [4 + 2] diels-alder adduct formation on Si(100)-2x1

    Minary, P. & Tuckerman, M. E., Nov 3 2004, In : Journal of the American Chemical Society. 126, 43, p. 13920-13921 2 p.

    Research output: Contribution to journalArticle

    Scalable fine-grained parallelization of plane-wave-based ab initio molecular dynamics for large supercomputers

    Vadali, R. V., Shi, Y., Kumar, S., Kale, L. V., Tuckerman, M. E. & Martyna, G. J., Dec 2004, In : Journal of Computational Chemistry. 25, 16, p. 2006-2022 17 p.

    Research output: Contribution to journalArticle

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