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Mark Tuckerman

Prof Of Chemistry And Mathematics

    1990 …2020

    Research output per year

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    Research Output

    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

    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

    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

    Machine learning transforms how microstates are sampled

    Tuckerman, M. E., Sep 6 2019, In : Science. 365, 6457, p. 982-983 2 p.

    Research output: Contribution to journalShort survey

    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

    2018

    Endpoint-restricted adiabatic free energy dynamics approach for the exploration of biomolecular conformational equilibria

    Cuendet, M. A., Margul, D. T., Schneider, E., Vogt-Maranto, L. & Tuckerman, M. E., Aug 21 2018, In : Journal of Chemical Physics. 149, 7, 072316.

    Research output: Contribution to journalArticle

    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

    2017

    Bypassing the Kohn-Sham equations with machine learning

    Brockherde, F., Vogt, L., Li, L., Tuckerman, M. E., Burke, K. & Müller, K. R., Dec 1 2017, In : Nature communications. 8, 1, 872.

    Research output: Contribution to journalArticle

    From classical to quantum and back: Hamiltonian adaptive resolution path integral, ring polymer, and centroid molecular dynamics

    Kreis, K., Kremer, K., Potestio, R. & Tuckerman, M. E., Dec 28 2017, In : Journal of Chemical Physics. 147, 24, 244104.

    Research output: Contribution to journalArticle

    Importance of a Fully Anharmonic Treatment of Equilibrium Isotope Fractionation Properties of Dissolved Ionic Species As Evidenced by Li+(aq)

    Dupuis, R., Benoit, M., Tuckerman, M. E. & Méheut, M., Jul 18 2017, In : Accounts of Chemical Research. 50, 7, p. 1597-1605 9 p.

    Research output: Contribution to journalArticle

    Mesoscale Simulations of Anion Exchange Membranes Based on Quaternary Ammonium Tethered Triblock Copolymers

    Sepehr, F., Liu, H., Luo, X., Bae, C., Tuckerman, M. E., Hickner, M. A. & Paddison, S. J., Jun 13 2017, In : Macromolecules. 50, 11, p. 4397-4405 9 p.

    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

    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

    2016

    Advanced Potential Energy Surfaces for Molecular Simulation

    Albaugh, A., Boateng, H. A., Bradshaw, R. T., Demerdash, O. N., Dziedzic, J., Mao, Y., Margul, D. T., Swails, J., Zeng, Q., Case, D. A., Eastman, P., Wang, L. P., Essex, J. W., Head-Gordon, M., Pande, V. S., Ponder, J. W., Shao, Y., Skylaris, C. K., Todorov, I. T., Tuckerman, M. E. & 1 others, Head-Gordon, T., Sep 22 2016, In : Journal of Physical Chemistry B. 120, 37, p. 9811-9832 22 p.

    Research output: Contribution to journalArticle

    From classical to quantum and back: A Hamiltonian scheme for adaptive multiresolution classical/path-integral simulations

    Kreis, K., Tuckerman, M. E., Donadio, D., Kremer, K. & Potestio, R., Jul 12 2016, In : Journal of chemical theory and computation. 12, 7, p. 3030-3039 10 p.

    Research output: Contribution to journalArticle

    Impact of the Condensed-Phase Environment on the Translation-Rotation Eigenstates and Spectra of a Hydrogen Molecule in Clathrate Hydrates

    Powers, A., Marsalek, O., Xu, M., Ulivi, L., Colognesi, D., Tuckerman, M. E. & Bačić, Z., Jan 21 2016, In : Journal of Physical Chemistry Letters. 7, 2, p. 308-313 6 p.

    Research output: Contribution to journalArticle

    Isostructural Cocrystals of 1,3,5-Trinitrobenzene Assembled by Halogen Bonding

    Bennion, J. C., Vogt, L., Tuckerman, M. E. & Matzger, A. J., Aug 3 2016, In : Crystal Growth and Design. 16, 8, p. 4688-4693 6 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

    2015

    Locating landmarks on high-dimensional free energy surfaces

    Chen, M., Yu, T. Q. & Tuckerman, M. E., Mar 17 2015, In : Proceedings of the National Academy of Sciences of the United States of America. 112, 11, p. 3235-3240 6 p.

    Research output: Contribution to journalArticle

    2014

    Ab initio molecular dynamics study of the aqueous HOO- ion

    Ma, Z., Anick, D. & Tuckerman, M. E., Jul 17 2014, In : Journal of Physical Chemistry B. 118, 28, p. 7937-7945 9 p.

    Research output: Contribution to journalArticle

    Computational techniques for density functional based molecular dynamics calculations in plane-wave and localized basis sets

    Tzanov, A. T. & Tuckerman, M., 2014, Many-electron approaches in physics, chemistry and mathematics. Berlin: Springer, p. 261-283

    Research output: Chapter in Book/Report/Conference proceedingChapter (peer-reviewed)

    Efficient calculation of free energy differences associated with isotopic substitution using path-integral molecular dynamics

    Marsalek, O., Chen, P. Y., Dupuis, R., Benoit, M., Méheut, M., Bačić, Z. & Tuckerman, M. E., Apr 8 2014, In : Journal of chemical theory and computation. 10, 4, p. 1440-1453 14 p.

    Research output: Contribution to journalArticle

    Free energy reconstruction from metadynamics or adiabatic free energy dynamics simulations

    Cuendet, M. A. & Tuckerman, M. E., Aug 12 2014, In : Journal of chemical theory and computation. 10, 8, p. 2975-2986 12 p.

    Research output: Contribution to journalArticle

    How accurately do current force fields predict experimental peptide conformations? An adiabatic free energy dynamics study

    Tzanov, A. T., Cuendet, M. A. & Tuckerman, M. E., Jun 19 2014, In : Journal of Physical Chemistry B. 118, 24, p. 6539-6552 14 p.

    Research output: Contribution to journalArticle

    Microscopic mechanisms of equilibrium melting of a solid

    Samanta, A., Tuckerman, M. E., Yu, T. Q. & Weinan E, E., Nov 7 2014, In : Science. 346, 6210, p. 729-732 4 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

    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

    2013

    First principles molecular dynamics study of proton dynamics and transport in phosphoric acid/imidazole (2:1) system

    Vilčiauskas, L., Tuckerman, M. E., Melchior, J. P., Bester, G. & Kreuer, K. D., 2013, In : Solid State Ionics. 252, p. 34-39 6 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

    2012

    Ab Initio Molecular Dynamics Studies of Conjugated Dienes on Semiconductor Surfaces

    Tuckerman, M. E. & Zhang, Y., Mar 20 2012, Functionalization of Semiconductor Surfaces. John Wiley and Sons, p. 233-276 44 p.

    Research output: Chapter in Book/Report/Conference proceedingChapter

    Heating and flooding: A unified approach for rapid generation of free energy surfaces

    Chen, M., Cuendet, M. A. & Tuckerman, M. E., Jul 14 2012, In : Journal of Chemical Physics. 137, 2, 024102.

    Research output: Contribution to journalArticle

    Macromolecular systems understood through multiscale and enhanced sampling techniques

    Ortoleva, P. J., Keyes, T. & Tuckerman, M., Jul 26 2012, In : Journal of Physical Chemistry B. 116, 29, p. 8335-8336 2 p.

    Research output: Contribution to journalShort survey

    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