DCP Awards

FOCUS · K39 · ID: 2154546

Presentations

  • 2023 JCP-DCP Future of Chemical Physics Lecture. Talk Title: Towards a big-data ecosystem for quantum chemistry research of solvated molecular systems

    ORAL · Invited

    –

    Publication: A. Gale, E. Hruska, and F. Liu*, Quantum Chemistry for Molecules at Extreme Pressure on Graphical
    Processing Units: Implementation of Extreme Pressure Polarizable Continuum Model, J. Chem. Phys.
    154, 244103 (2021)

    E. Hruska, A. Gale, X. Huang,U F. Liu*, AutoSolvate: A Toolkit for Automating Quantum Chemistry
    Design and Discovery of Solvated Molecules, J. Chem. Phys. 156, 12801 (2022)

    E. Hruska, A. Gale, F. Liu*, Bridging the experiment-calculation divide: machine learning corrections
    to redox potential calculations in implicit and explicit solvent models, J. Chem. Theory Comput. 18,
    1096 (2022)

    F. Ren, F. Liu* Impacts of Polarizable Continuum Models on the SCF Convergence and DFT Delocalization
    Error of Large Molecules J. Chem. Phys. 57, 184106 (2022)

    X. Chen, P. Li, E. Hruska, F. Liu* Δ-Machine Learning for Quantum Chemistry Prediction of Solutionphase
    Molecular Properties at the Ground and Excited States. Phys. Chem. Chem. Phys. 25, 13417
    (2023)

    F. Ren, F. Liu* Data-Driven Insights into the Fluorescence of Asphaltene Aggregates Using Extended
    Frenkel Exciton Model ChemRxiv Preprint https://doi.org/10.26434/chemrxiv-2023-sbbhc (2023)

    Presenters

    • Fang Liu

      Emory University

    Authors

    • Fang Liu

      Emory University

    View abstract →

  • 2023 APS Fellow. Talk Title: Picocavity-enhanced ultraresolved molecular spectroscopy and microscopy

    ORAL

    –

    Publication: - A. Roslawska, T. Neuman, B. Doppagne, A. G. Borisov, M. Romeo, F. Scheurer, J. Aizpurua, and G. Schull, Phys. Rev. X 12, 011012 (2022).
    - Niklas Friedrich, Anna Roslawska, Xabier Arrieta, Michelangelo Romeo, Eric Le Moal, Fabrice Scheurer, Javier Aizpurua, Andrei Borissov, Tomas Neuman, Guillaume Schull, "Fluorescent single-molecule STM probe".

    Presenters

    • Javier Aizpurua

      Donostia International Physics Center

    Authors

    • Javier Aizpurua

      Donostia International Physics Center

    • Andrei Borissov

      Université Paris Saclay

    • Ruben Esteban

      Center for materials Physics (CSIC-UPV/EHU)

    • Tomas Neuman

      Institute of Physics of the Czech Academy of Sciences

    • Xabier Arrieta

      Center for materials Physics (CSIC-UPV/EHU)

    • Guillaume Schull

      University of Strasbourg

    View abstract →

  • Prize Talk: Earle K. Plyler Prize for Molecular Spectroscopy & Dynamics. Talk Title: X-ray laser probing of ultrafast surface catalysis and the anomalous properties of water

    ORAL · Invited

    –

    Publication: (1) Liquid-liquid Phase Separation in Supercooled Water from Ultrafast Heating of Low Density Amorphous Ice
    K. Amann-Winkel, K. H. Kim, N. Giovambattista, M. L. Parada,, A. Späh, F. Perakis, H. Pathak, C Yang, D. Mariedahl, T. Eklund, T. J. Lane, S. You, S. Jeong, M. Weston, J. H. Lee, I. Eom, M. Kim, J. Park, S. H. Chun, P. H. Poole and A. Nilsson
    Nature Comm. 14, 442 (2023).
    (2) Atom-Specific Probing of Electron Dynamics in an Atomic Adsorbate by Time Resolved X-ray Spectroscopy
    S. Schreck, E. Diesen, M. Dell'Angela, C. Liu, M. Weston, F. Capotondi, H. Ogasawara, J. LaRue, R. Costantini, M. Beye, P. S. Miedema, J. H. Halldin, J. Gladh, B. Liu, H-Y. Wang, F. Perakis, F. Cavalca, S. Koroidov, P. Amann, E. Pedersoli, D. Naumenko, I. Nikolov, L. Raimondi, F. Abild-Pedersen, T. F. Heinz, J. Voss, A. C. Luntz, A. Nilsson
    Phys. Rev. Lett. 129, 276001 (2022).
    (3) Experimental Observation of the Liquid-Liquid Transition in Bulk Supercooled Water under Pressure
    K. H. Kim, K. Amann-Winkel, N. Giovambattista, A. Späh, F. Perakis, H. Pathak, M. L. Parada, C Yang, D. Mariedahl, T. Eklund, T. J. Lane, S. You, S. Jeong, M. Weston, J. H. Lee, I. Eom, M. Kim, J. Park, S. H. Chun, P. H. Poole and A. Nilsson
    Science 370, 978 (2020).
    (4) Maxima in the Thermodynamic Response and Correlation Functions of Deeply Supercooled Water
    K. H. Kim, A. Späh, H. Pathak, F. Perakis, D. Mariedahl, K. Amann-Winkel, J. A. Sellberg, J. H. Lee, S. Kim, J. Park, K. H. Nam, T. Katayama and A. Nilsson
    Science 358, 1589 (2017).
    (5) Probing the Transition State Region in Catalytic CO Oxidation on Ru
    H. Öström, H. Öberg, H. Xin, J. LaRue, M. Beye, M. Dell'Angela, J. Gladh, M. L. Ng, J. A. Sellberg, S. Kaya, G. Mercurio, D. Nordlund, M. Hantschmann, F. Hieke, D. Kühn, W. F. Schlotter, G. L. Dakovski, J. J. Turner, M. P. Minitti, A. Mitra, S. P. Moeller, A. Föhlisch, M. Wolf, W. Wurth, M. Persson, J. K. Nørskov, F. Abild-Pedersen, H. Ogasawara, L. G. M Pettersson, A. Nilsson
    Science 347, 978 (2015).
    (6) Ultrafast X-ray probing of water structure below the homogeneous ice nucleation temperature
    J. A. Sellberg, C. Huang, T. A. McQueen, N. D. Loh, H. Laksmono, D. Schlesinger, R. G. Sierra, D. Nordlund, C. Y. Hampton, D. Starodub, D. P. DePonte, M. Beye, C. Chen, A. V. Martin, A. Barty, K. T. Wikfeldt, T. M. Weiss, C. Caronna, J. Feldkamp, L. B. Skinner, M. M. Seibert, M. Messerschmidt, G. J.Williams, S. Boutet, L. G. M. Pettersson, M. J. Bogan and A. Nilsson
    Nature 510, 381 (2014).
    (10) Real-Time Observation of Surface Bond Breaking with an X-ray Laser
    M. Dell'Angela, T. Anniyev, M. Beye, R. Coffee, A. Föhlisch, J. Gladh, T. Katayama, S. Kaya, O. Krupin, A. Møgelhøj, D. Nordlund, J. K. Nørskov, H. Öberg, H. Ogasawara, H. Öström, L. G. M. Pettersson, W. F. Schlotter, J. A. Sellberg, F. Sorgenfrei, J. Turner, M. Wolf, W. Wurth, A. Nilsson
    Science 339, 1302 (2013).

    Presenters

    • Anders R Nilsson

      Stockholm University

    Authors

    • Anders R Nilsson

      Stockholm University

    View abstract →

  • Prize Talk: Justin Jankunas Doctoral Dissertation Award Finalists: Developing a Quantum Chemical Toolbox for Accurate Modeling of K-edges and Beyond

    ORAL · Invited

    –

    Presenters

    • Leonardo dos Anjos Cunha

      Center for Computational Quantum Chemistry, Flatiron Institute, Center for Computational Quantum Physics, Flatiron Institute

    Authors

    • Leonardo dos Anjos Cunha

      Center for Computational Quantum Chemistry, Flatiron Institute, Center for Computational Quantum Physics, Flatiron Institute

    • Richard Kang

      Cornell University, University of California, Berkeley

    • Kevin Carter-Fenk

      University of California, Berkeley

    • Juan E Arias-Martinez

      University of California, Berkeley

    • Diptarka Hait

      Stanford University

    • Subhayan Roychoudhury

      Lawrence Berkeley National Laboratory

    • David Prendergast

      Lawrence Berkeley National Laboratory

    • Martin P Head-Gordon

      University of California, Berkeley

    View abstract →

  • Prize Talk: Justin Jankunas Doctoral Dissertation Award (Finalists). Talk Title: Exciton-Vibration Dynamics Using Real-Time Path Integrals

    ORAL · Invited

    –

    Publication: 1. S. Kundu and N. Makri, "PathSum: A C++ and Fortran suite of fully quantum mechanical real-time path integral methods for (multi-)system + bath dynamics", J. Chem. Phys. 158, 224801 (2023)

    2. S. Kundu, R. Dani and N. Makri, "Tight Inner Ring Architecture and Quantum Motion of Nuclei Enable Efficient Energy Transfer in Bacterial Light Harvesting", Sci. Adv. 8, eadd0023 (2022).

    3. S. Kundu, R. Dani and N. Makri, "B800-to-B850 Relaxation of Excitation Energy in Bacterial Light Harvesting: All-State, All-Mode Path Integral Simulations", J. Chem. Phys. 157, 015101 (2022).

    4. S. Kundu and N. Makri, "Small Matrix Quantum Classical Path Integral", J. Phys. Chem. Lett. 13, 3492-3498 (2022)

    5. S. Kundu, P. P. Roy, G. R. Fleming and N. Makri, "Franck-Condon and Herzberg-Teller signatures in molecular absorption and emission spectra", J. Phys. Chem. B, 126, 2899-2911 (2022)

    6. P. P. Roy, S. Kundu, J. Valdiviezo, G. Bullard, James T. Fletcher, Rui Liu, S. J. Yang, P. Zhang, D. N. Beratan, M. J. Therien, N. Makri and G. R. Fleming, Synthetic control of exciton dynamics in bioinspired cofacial porphyrin dimers, J. Am. Chem. Soc. 144, 14, 6298–6310 (2022).

    7. S. Kundu and N. Makri, "Electronic-vibrational density evolution in a perylene bisimide dimer: mechanistic insights into excitation energy transfer", Phys. Chem. Chem. Phys. 23, 15503-15514 (2021).

    8. S. Kundu and N. Makri, "Real-time path integral simulation of exciton-vibration dynamics in light harvesting bacteriochlorophyll aggregates", J. Phys. Chem. Lett. 11, 8783-8789 (2020).

    9. S. Kundu and N. Makri, "Time evolution of bath properties in spin-boson dynamics", J. Phys. Chem. B 125, 8137–8151 (2021)

    10. S. Kundu and N. Makri, "Modular path integral for discrete systems with non-diagonal couplings", J. Chem. Phys. 151, 074110 (2019).

    Presenters

    • Sohang Kundu

      Columbia University

    Authors

    • Sohang Kundu

      Columbia University

    View abstract →