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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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    2018

    Finding Free-Energy Landmarks of Chemical Reactions

    Shiga, M. & Tuckerman, M. E., Nov 1 2018, In : Journal of Physical Chemistry Letters. 9, 21, p. 6207-6214 8 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

    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

    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

    2019

    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

    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

    Hydroxide Ion Diffusion in Anion-Exchange Membranes at Low Hydration: Insights from Ab Initio Molecular Dynamics

    Zelovich, T., Vogt-Maranto, L., Hickner, M. A., Paddison, S. J., Bae, C., Dekel, D. R. & Tuckerman, M. E., Aug 13 2019, In : Chemistry of Materials. 31, 15, p. 5778-5787 10 p.

    Research output: Contribution to journalArticle

    Melt Crystallization for Paracetamol Polymorphism

    Shtukenberg, A. G., Tan, M., Vogt-Maranto, L., Chan, E. J., Xu, W., Yang, J., Tuckerman, M. E., Hu, C. T. & Kahr, B., Jul 3 2019, In : Crystal Growth and Design. 19, 7, p. 4070-4080 11 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

    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

    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

    2020

    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

    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

    Elucidating the Proton Transport Pathways in Liquid Imidazole with First-Principles Molecular Dynamics

    Long, Z., Atsango, A. O., Napoli, J. A., Markland, T. E. & Tuckerman, M. E., Aug 6 2020, In : Journal of Physical Chemistry Letters. 11, 15, p. 6156-6163 8 p.

    Research output: Contribution to journalArticle

    Liquid Structure and Transport Properties of the Deep Eutectic Solvent Ethaline

    Zhang, Y., Poe, D., Heroux, L., Squire, H., Doherty, B. W., Long, Z., Dadmun, M., Gurkan, B., Tuckerman, M. E. & Maginn, E. J., Jun 25 2020, In : Journal of Physical Chemistry B. 124, 25, p. 5251-5264 14 p.

    Research output: Contribution to journalArticle

    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