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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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    Water Layering Affects Hydroxide Diffusion in Functionalized Nanoconfined Environments

    Zelovich, T. & Tuckerman, M. E., Jul 2 2020, In : Journal of Physical Chemistry Letters. 11, 13, p. 5087-5091 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

    Unusual Proton Transfer Kinetics in Water at the Temperature of Maximum Density

    Silletta, E. V., Tuckerman, M. E. & Jerschow, A., Aug 13 2018, In : Physical Review Letters. 121, 7, 076001.

    Research output: Contribution to journalArticle

    Unified Efficient Thermostat Scheme for the Canonical Ensemble with Holonomic or Isokinetic Constraints via Molecular Dynamics

    Zhang, Z., Liu, X., Yan, K., Tuckerman, M. E. & Liu, J., May 22 2019, In : Journal of Physical Chemistry A. 123, 28, p. 6056-6079 24 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

    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

    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

    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

    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

    The mechanism of proton conduction in phosphoric acid

    Vilčiauskas, L., Tuckerman, M. E., Bester, G., Paddison, S. J. & Kreuer, K. D., Jun 2012, In : Nature chemistry. 4, 6, p. 461-466 6 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

    Temperature-accelerated method for exploring polymorphism in molecular crystals based on free energy

    Yu, T. Q. & Tuckerman, M. E., Jun 29 2011, In : Physical Review Letters. 107, 1, 015701.

    Research output: Contribution to journalArticle

    Synthesis of Aromatic Anion Exchange Membranes by Friedel-Crafts Bromoalkylation and Cross-Linking of Polystyrene Block Copolymers

    Jeon, J. Y., Park, S., Han, J., Maurya, S., Mohanty, A. D., Tian, D., Saikia, N., Hickner, M. A., Ryu, C. Y., Tuckerman, M. E., Paddison, S. J., Kim, Y. S. & Bae, C., Mar 12 2019, In : Macromolecules. 52, 5, p. 2139-2147 9 p.

    Research output: Contribution to journalArticle

    Symplectic reversible integrators: Predictor-corrector methods

    Martyna, G. J. & Tuckerman, M. E., 1995, In : The Journal of Chemical Physics. 102, 20, p. 8071-8077 7 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

    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

    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

    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

    Stochastic Neural Network Approach for Learning High-Dimensional Free Energy Surfaces

    Schneider, E., Dai, L., Topper, R. Q., Drechsel-Grau, C. & Tuckerman, M. E., Oct 11 2017, In : Physical Review Letters. 119, 15, 150601.

    Research output: Contribution to journalArticle

    Stochastic molecular dynamics in systems with multiple time scales and memory friction

    Tuckerman, M. E. & Berne, B. J., 1991, In : The Journal of Chemical Physics. 95, 6, p. 4389-4396 8 p.

    Research output: Contribution to journalArticle

    Stochastic, resonance-free multiple time-step algorithm for molecular dynamics with very large time steps

    Leimkuhler, B., Margul, D. T. & Tuckerman, M. E., Dec 1 2013, In : Molecular Physics. 111, 22-23, p. 3579-3594 16 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

    Open Access

    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

    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

    Sampling saddle points on a free energy surface

    Samanta, A., Chen, M., Yu, T. Q., Tuckerman, M. & Weinan, E., Apr 28 2014, In : Journal of Chemical Physics. 140, 16, 164109.

    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

    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

    Reversible multiple time scale molecular dynamics

    Tuckerman, M., Berne, B. J. & Martyna, G. J., 1992, In : The Journal of Chemical Physics. 97, 3, p. 1990-2001 12 p.

    Research output: Contribution to journalArticle

    Resorcinol Crystallization from the Melt: A New Ambient Phase and New "Riddles"

    Zhu, Q., Shtukenberg, A. G., Carter, D. J., Yu, T. Q., Yang, J., Chen, M., Raiteri, P., Oganov, A. R., Pokroy, B., Polishchuk, I., Bygrave, P. J., Day, G. M., Rohl, A. L., Tuckerman, M. E. & Kahr, B., Apr 27 2016, In : Journal of the American Chemical Society. 138, 14, p. 4881-4889 9 p.

    Research output: Contribution to journalArticle

    Report on the sixth blind test of organic crystal structure prediction methods

    Reilly, A. M., Cooper, R. I., Adjiman, C. S., Bhattacharya, S., Boese, A. D., Brandenburg, J. G., Bygrave, P. J., Bylsma, R., Campbell, J. E., Car, R., Case, D. H., Chadha, R., Cole, J. C., Cosburn, K., Cuppen, H. M., Curtis, F., Day, G. M., DiStasio, R. A., Dzyabchenko, A., Van Eijck, B. P. & 72 others, Elking, D. M., Van Den Ende, J. A., Facelli, J. C., Ferraro, M. B., Fusti-Molnar, L., Gatsiou, C. A., Gee, T. S., De Gelder, R., Ghiringhelli, L. M., Goto, H., Grimme, S., Guo, R., Hofmann, D. W. M., Hoja, J., Hylton, R. K., Iuzzolino, L., Jankiewicz, W., De Jong, D. T., Kendrick, J., De Klerk, N. J. J., Ko, H. Y., Kuleshova, L. N., Li, X., Lohani, S., Leusen, F. J. J., Lund, A. M., Lv, J., Ma, Y., Marom, N., Masunov, A. E., McCabe, P., McMahon, D. P., Meekes, H., Metz, M. P., Misquitta, A. J., Mohamed, S., Monserrat, B., Needs, R. J., Neumann, M. A., Nyman, J., Obata, S., Oberhofer, H., Oganov, A. R., Orendt, A. M., Pagola, G. I., Pantelides, C. C., Pickard, C. J., Podeszwa, R., Price, L. S., Price, S. L., Pulido, A., Read, M. G., Reuter, K., Schneider, E., Schober, C., Shields, G. P., Singh, P., Sugden, I. J., Szalewicz, K., Taylor, C. R., Tkatchenko, A., Tuckerman, M. E., Vacarro, F., Vasileiadis, M., Vazquez-Mayagoitia, A., Vogt, L., Wang, Y., Watson, R. E., De Wijs, G. A., Yang, J., Zhu, Q. & Groom, C. R., Aug 1 2016, In : Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials. 72, 4, p. 439-459 21 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

    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

    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

    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

    Proton transport in triflic acid pentahydrate studied via Ab initio path integral molecular dynamics

    Hayes, R. L., Paddison, S. J. & Tuckerman, M. E., Jun 16 2011, In : Journal of Physical Chemistry A. 115, 23, p. 6112-6124 13 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

    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

    Preface: Special Topic on Nuclear Quantum Effects

    Tuckerman, M. & Ceperley, D., Mar 14 2018, In : Journal of Chemical Physics. 148, 10, 102001.

    Research output: Contribution to journalArticle

    Powder diffraction and crystal structure prediction identify four new coumarin polymorphs

    Shtukenberg, A. G., Zhu, Q., Carter, D. J., Vogt, L., Hoja, J., Schneider, E., Song, H., Pokroy, B., Polishchuk, I., Tkatchenko, A., Oganov, A. R., Rohl, A. L., Tuckerman, M. E. & Kahr, B., 2017, In : Chemical Science. 8, 7, p. 4926-4940 15 p.

    Research output: Contribution to journalArticle

    Order-parameter-aided temperature-accelerated sampling for the exploration of crystal polymorphism and solid-liquid phase transitions

    Yu, T. Q., Chen, P. Y., Chen, M., Samanta, A., Vanden-Eijnden, E. & Tuckerman, M., Jun 7 2014, In : Journal of Chemical Physics. 140, 21, 214109.

    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

    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

    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