Publications

A full publication list can be found in Google Scholar.

Non-Equilibrium Properties of Matter

Quantum Decoherence 

  • W. Hu, B. Gu, I. Franco, “Lessons on electronic decoherence in molecules from exact modeling”, J Chem Phys, 148, 134304 (2018)
  • Bing Gu and Ignacio Franco,Generalized theory of the timescale of molecular electronic decoherence in condensed phase”,  J. Phys. Chem. Lett.  in press, 2018
  • Bing Gu and Ignacio Franco, Quantifying Early-Time Quantum Decoherence Dynamics Through Fluctuations”, J. Phys. Chem. Lett., DOI:10.1021/acs.jpclett.7b01817

High-Dimensional Quantum Dynamics

  • B. Gu and I. Franco, Partial hydrodynamic representation of quantum molecular dynamics, J. Chem. Phys. 146, 194104 (2017)
  • B. Gu and S. Garashchuk, “Quantum dynamics with Gaussian bases defined by the quantum trajectories” J. Phys. Chem. A, 2016, 120, 3023-3031

Quantum Transport, Molecular Electronics

  • When can time-dependent currents be reproduced by the Landauer steady-state approximation?
    Rachel Carey, Liping Chen, Bing Gu, Ignacio Franco, J. Chem. Phys. 146, 174101 (2017)

Nuclear Quantum Effects 

  • Nuclear quantum effects on adsorption of H2 and isotopologues on metal ions
    Ievgeniia Savchenko, Bing Gu, Thomas Heine, Sophya Garashchuk, Jacek Jakowski, Chem. Phys. Lett., 670, 64-70 (2017)
  • Symmetrization of the nuclear wavefunctions defined by the quantum trajectory dynamics
    Bing Gu, V. Rassolov and Sophya Garashchuk, Theor. Chem. Acc. (2016) 135: 267
  • Molecular dynamics of large systems with quantum corrections for the nuclei
    Bing Gu and Sophya Garashchuk, AIP Conf. Proc. 1702, 090014 (2015)
  • Determination of the collective modes from the quantum-mechanical time-correlation functions
    Bing Gu and Sophya Garashchuk, Theor. Chem. Acc. 2015, 134:129
  • Estimation of quantum mechanical effects of atomic solids with quantum trajectory method with dissipation
    Bing Gu, Robert J. Hinde, Vitaly Rassolov, Sophya Garashchuk, J. Chem. Theory Comput., 2015, 11 (7), pp
    2891-2899
  • Calculation of the quantum-mechanical tunneling in bound potentials
    S. Garashchuk, B Gu, and J. Mazzuca, J. Theory Chem., 2014, 240491 (2014)
  • The Schrodinger equation with friction from the quantum trajectory perspective
    Sophya Garashchuk, Vaibhav Dixit, Bing Gu and James Mazzuca, J. Chem. Phys. 138, 054107 (2013)

Collaborations with Experimentalists

  • Pillars of Assembled Pyridyl Bis-Urea Macrocycles: A Robust Synthon to Organize Diiodotetrafluorobenzenes
    Som, Bozumeh, Salpage, Sahan R. and Son, Juno and Gu, Bing and Karakalos, Stavros G. and Smith, Mark D. and Shimizu, Linda S., CrystEngComm, 2017,19, 484-491