DCP Awards

FOCUS · K39 · ID: 2154546

Presentations

  • 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 →

  • 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 →

  • 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 →

  • 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 →

  • 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 →