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Mark Tuckerman

Prof Of Chemistry And Mathematics

    1990 …2020

    Research output per year

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    Molecular dynamics algorithm for condensed systems with multiple time scales

    Tuckerman, M. E., Martyna, G. J. & Berne, B. J., 1990, In : The Journal of Chemical Physics. 93, 2, p. 1287-1291 5 p.

    Research output: Contribution to journalArticle

    Molecular dynamics algorithm for multiple time scales: Systems with disparate masses

    Tuckerman, M. E., Berne, B. J. & Rossi, A., 1991, In : The Journal of Chemical Physics. 94, 2, p. 1465-1469 5 p.

    Research output: Contribution to journalArticle

    Molecular dynamics algorithm for multiple time scales: Systems with long range forces

    Tuckerman, M. E., Berne, B. J. & Martyna, G. J., 1991, In : The Journal of Chemical Physics. 94, 10, p. 6811-6815 5 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

    Molecular dynamics based enhanced sampling of collective variables with very large time steps

    Chen, P. Y. & Tuckerman, M. E., Jan 14 2018, In : Journal of Chemical Physics. 148, 2, 024106.

    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 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

    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

    Multiple time scale simulation of a flexible model of CO2

    Tuckerman, M. E. & Langel, W., 1994, In : The Journal of Chemical Physics. 100, 9, p. 6368-6371 4 p.

    Research output: Contribution to journalArticle

    Neural-Network-Based Path Collective Variables for Enhanced Sampling of Phase Transformations

    Rogal, J., Schneider, E. & Tuckerman, M. E., Dec 13 2019, In : Physical Review Letters. 123, 24, 245701.

    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

    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

    Nosé-Hoover chains: The canonical ensemble via continuous dynamics

    Martyna, G. J., Klein, M. L. & Tuckerman, M., 1992, In : The Journal of Chemical Physics. 97, 4, p. 2635-2643 9 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

    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

    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 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

    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

    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

    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

    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

    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

    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

    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

    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

    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

    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

    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

    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

    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

    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

    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

    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

    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

    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

    Open Access

    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

    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

    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 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

    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

    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

    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

    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