Gu Group: Theoretical and Computational Chemistry

Gu Lab

Using quantum light to probe and manipulate molecules

Preprints

1
Topological Quantum Molecular Dynamics
Y. Xie, R. Liu, B. Gu*. arXiv:2505.11124

2025

57
Linked Product Approximation to the Global Electronic Overlap Matrix
Y. Xie, B. Gu*. J. Chem. Theory Comput. 2025, doi:https://pubs.acs.org/doi/10.1021/acs.jctc.5c00862
56
Extreme Confinement Effects on the Incorporated Dyes in Metal–Organic Frameworks
X. Xiao, Q. Hong, X. Yan, R. Liu, Y. Wu, C. Li, B. Gu, G. He*, and H. Chen*. Aggregate. 2025, doi:https://doi.org/10.1002/agt2.70093
55
Operando Raman characterization of unique electroinduced molecular tautomerization in zero-gap electrolyzers promotes CO2 reduction
L. Li, W. Ye, Q. Liu, R. Liu, X. Lu, T. Yao, L. Wang, B. Gu, L. Sun, W. Yang*. Proc. Natl. Acad. Sci. U.S.A. 2025, doi:https://www.pnas.org/doi/abs/10.1073/pnas.2418144122
54
Quantum Chemistry Density Matrix Renormalization Group in the Discrete Variable Representation
B. Gu*, J. Ren, J. Zhang. J. Chem. Theory Comput. 2025, doi:https://pubs.acs.org/doi/abs/10.1021/acs.jctc.5c00029
53
Exploiting Quantum Light–Matter Interaction for Probing and Controlling Molecules
Y. Xie, B. Gu*. J. Phys. Chem. Lett. 2025, doi:https://pubs.acs.org/doi/10.1021/acs.jpclett.4c03152
52
Machine Learned Structure-Property Correlation Between Nanohelices and Circular Dichroism
J. Wu, Y. Pu, J. Wang, B. Gu, X. Chen, H. Chen*. Adv. Optical Mater. 2025, doi:https://doi.org/10.1002/adom.202402595

2024

51
Toward Collective Chemistry under Strong Light-Matter Coupling
B. Gu*. J. Phys. Chem. Lett. 2024, doi:10.1021/acs.jpclett.4c02896
50
Nondirect-Product Local Diabatic Representation with Smolyak Sparse Grids
Y. Xie, Y. Yang, X. Zhu, A. Chen, B. Gu*. J. Chem. Theory Comput. 2024, doi:10.1021/acs.jctc.4c00673
49
Dynamically Tunable Circularly Polarized Selectivity in Plasmon-Enhanced Halide Perovskite Nanocrystal Glasses
Y. Jiao, Z. Li, N. Aihemaiti, J. Ding, B. Gu, S. Peng*. J. Phys. Chem. Lett. 2024, doi:10.1021/acs.jpclett.4c01878
48
Making Peace with Random Phases: Ab Initio Conical Intersection Quantum Dynamics in Random Gauges
X. Zhu and B. Gu*. J. Phys. Chem. Lett. 2024, doi:10.1021/acs.jpclett.4c01688
47
JCTC Early Career Board Selects
H. G. A. Burton, S. S. Dong, S. Ghosh, B. Gu, N. E. Jackson, D. Keefer, Y. Lu, J. I. Monroe, B. Peng, E. Pieri, P. R. Spackman, M. Vacher, S. Vuckovic, D. Williams-Young, Z. J. Yang, S. Yue, G. H. Zerze, T. Zhu. J. Chem. Theory Comput. 2024, doi:10.1021/acs.jctc.4c00787
46
Direct Probe of Conical Intersection Photochemistry by Time-Resolved X-ray Magnetic Circular Dichroism
S. Sun, B. Gu, H. Hu, L. Lu, D. Tang, V. Chernyak, X. Li, and S. Mukamel*. J. Am. Chem. Soc. 2024, doi:10.1021/jacs.4c03033
45
Diagrammatic representation and nonperturbative approximations of the exact time-convolutionless master equation
B. Gu. J. Chem. Phys. 2024, doi:10.1063/5.0187191
44
Generalized Optical Sum Rules for Light-Dressed Matter
B. Gu. J. Phys. Chem. Lett. 2024, doi:10.1021/acs.jpclett.4c00837
43
Chemical bond reorganization in intramolecular proton transfer revealed by ultrafast X-ray photoelectron spectroscopy
Y. Gu, H. Yong, B. Gu, S. Mukamel. Proc. Natl. Acad. Sci. U.S.A. 2024, doi:10.1073/pnas.2321343121
42
Nonadiabatic Conical Intersection Dynamics in the Local Diabatic Representation with Strang Splitting and Fourier Basis
B. Gu. J. Chem. Theory Comput. 2024, doi:10.1021/acs.jctc.3c01317

2023

41
Cavity Control of Molecular Spectroscopy and Photophysics
B. Gu, Y. Gu, V. Chernyak, and S. Mukamel
Acc. Chem. Res. 2023, 56,20 ,2753−2762
40
A Discrete-Variable Local Diabatic Representation of Conical Intersection Dynamics
B. Gu, J. Chem. Theory Comput. 2023, doi:10.1021/acs.jctc.3c00560
39
Floquet theory and computational method for the optical absorption of laser-dressed solids
V. Tiwari, B. Gu, I. Franco
Phys. Rev. B. 2023, 108, 064308
38
Manipulating Attosecond Charge Migration in Molecules by Optical Cavities
Y. Gu, B. Gu, S. Sun, H. Yong, V. Chernyak, S. Mukamel
J. Am. Chem. Soc. 2023, 145,27 ,14856−14864
37
Toward collective chemistry by strong light-matter coupling
B. Gu, 2023, arXiv:2306.08944
36
Photoelectron spectroscopy with entangled photons: enhanced temporal and spectral resolution
B. Gu, S. Sun, F. Chen, S. Mukamel, Proc. Natl. Acad. Sci. U.S.A. 2023, 120(21), e2300541120

Before Westlake

35
Attosecond Charge Migration in Molecules Imaged by Combined X-ray and Electron Diffraction
H Yong, S Sun, B. Gu, S Mukamel, J. Am. Chem. Soc. 2022, 144,45 ,20710−20716
34
Time-Evolving Chirality Loss in Molecular Photodissociation Monitored by X-ray Circular Dichroism Spectroscopy
Y Nam, D Cho, B. Gu, JR Rouxel, D Keefer, N Govind, S. Mukamel
J. Am. Chem. Soc. 2022, 144, 44,20400−20410
33
Monitoring Conical Intersection Dynamics by Entangled Two-Photon Absorption
F. Chen, B. Gu, S. Mukamel, ACS Photonics. 2022, 9, 6,1889−1894
32
Optical Cavity Manipulation and Nonlinear UV Molecular Spectroscopy of Conical Intersections in Pyrazine
D. Cho, B. Gu, S. Mukamel, J. Am. Chem. Soc. 2022, 144, 17,7758−7767
31
r Photoisomerization Transition State Manipulation by Entangled-Two-Photon-Absorption
B. Gu, D. Keefer, F. Aleotti, A. Nenov, M. Gavavelli, S. Mukamel,
Proc. Natl. Acad. Sci. U.S.A. 2021, 118(47), e2116868118
30
Wavepacket Control and Simulation Protocols for Entangled Two-Photon-Absorption of Molecules
B. Gu, D. Keefer, and S. Mukamel, J. Chem. Theory. Comput. 2021, 18, 1,406−414
29
Polariton Ring Current and Circular Dichroism Signals in Mg-porphyrin
S. Sun, B. Gu, S. Mukamel, Chem. Sci. 2022, 13,1037−1048
28
Photon Correlation Signals of Entangled-Photon-Excited Coupled-Cavity Polaritons
B. Gu, S. Mukamel, ACS Photonics. 2022, 9, 3,938−943
27
Manipulating Valence and Core Electronic Excitations of a Transition-Metal Complex Using UV/Vis and X-ray Cavities
B. Gu, S. M. Cavaletto, D. R. Nascimento, M. Khalil, N. Govind, and S. Mukamel, Chem. Sci. 2021, 12, 8088−8095
26
Investigations of Molecular Optical Properties Using Quantum Light and HOM Interferometry
A. Eshun, B. Gu, Oleg Varnavski, S. Asban, K. E. Dorfman, S. Mukamel, T. Goodson III, J. Am. Chem. Soc. 2021, 143, 9070−9081
25
Optical-Cavity Manipulation of Conical Intersections and Singlet Fission in Pentacene Dimers
B. Gu and S. Mukamel
J. Phys. Chem. Lett. 2021, 12, 2052−2056
24
Hong-Ou-Mandel interferometry and spectroscopy using entangled photons
K. E. Dorfman, S. Asban, B. Gu, and S. Mukamel, Communications Physics. 2021, 4, 1−7
23
Manipulating Core Excitations in Molecules by X-Ray Cavities
B. Gu, Nenov, A., Segatta, F., Garavelli, M. & Mukamel, S.,Phys. Rev. Lett. 2021, 126, 053201
22
Imaging Conical Intersection Dynamics during Azobenzene Photoisomerization by Ultrafast X-ray Diffraction
D. Keefer, F. Aleotti, J. Rouxel, F. Segatta, B. Gu, A. Nenov, M. Garavelli, and S. Mukamel,
Proc. Natl. Acad. Sci. U.S.A. 2021, 118, e2022037118
21
Manipulating Two-Photon-Absorption of Cavity Polaritons by Entangled Light
B. Gu and S. Mukamel, J. Phys. Chem. Lett. 2020, 11, 8177−8182
20
Cooperative conical intersection dynamics of two pyrazine molecules strongly coupled to an optical cavity
B. Gu and S. Mukamel, J. Phys. Chem. Lett. 2020, 11, 5555−5562
19
Toward the laser control of electronic decoherence
W. Hu, B. Gu and I. Franco, J. Chem. Phys. 2020, 152, 184305
18
Manipulating nonadiabatic conical intersection dynamics by optical cavities
B. Gu and S. Mukamel, Chem. Sci. 2020, 11, 1290−1298
17
Diagrammatic time-local master equation for open quantum systems
B. Gu, Phys. Rev. A. 2020, 101, 012121
16
When can quantum decoherence be mimicked through classical noise
B. Gu and I. Franco, J. Chem. Phys. 2019, 151, 014109
15
Electronic interactions do not affect electronic decoherence in the pure-dephasing limit
B. Gu and I. Franco, J. Chem. Phys. 2018, 149,174115
14
Optical Absorption Properties of Laser-Dressed Matter
B. Gu and I. Franco, Phys. Rev. A. 2018, 98, 063412
13
Lessons on electronic decoherence in molecules from exact modeling
W. Hu, B. Gu, I. Franco, J. Chem. Phys. 2018, 148,134304
12
Generalized theory of the timescale of molecular electronic decoherence in condensed phase
B. Gu, I. Franco, J. Phys. Chem. Lett. 2018, 9,773−778
11
Quantifying Early Time Quantum Decoherence Dynamics through Fluctuations
B. Gu, I. Franco, J. Phys. Chem. Lett. 2017, 8, 4289−4294
10
Partial hydrodynamic representation of quantum molecular dynamics
B. Gu and I. Franco, J. Chem. Phys. 2017, 146, 194104
9
When can time-dependent currents be reproduced by the Landauer steady-state approximation?
R. Carey, L. Chen, B. Gu and I. Franco, J. Chem. Phys. 2017, 146, 174101
8
Nuclear quantum effects on adsorption of H2 and isotopologues on metal ions
I. Savchenko, B. Gu, T. Heine, S. Garashchuk and J. Jakowski., Chem. Phys. Lett. 2017, 670, 64−70
7
Pillars of assembled pyridyl bis-urea macrocycles: A robust synthon to organize diiodotetrafluorobenzenes
B. Som, S. R. Salpage, J. Son, B. Gu, S. G. Karakalos, M. D. Smith and L. S. Shimizu
CrystEngComm. 2017, 19, 484−491
6
Quantum dynamics with Gaussian bases defined by the quantum trajectories
B. Gu and S. Garashchuk, J. Phys. Chem. A . 2016, 120, 3023−3031
5
Symmetrization of the nuclear wavefunctions defined by the quantum trajectory dynamics
B. Gu, V. Rassolov and S. Garashchuk, Theor. Chem. Acc. 2016, 135, 267
4
Determination of the collective modes from the quantum-mechanical time-correlation functions
B. Gu and S. Garashchuk, Theor. Chem. Acc. 2015, 134, 129
3
Estimation of quantum mechanical effects of atomic solids with quantum trajectory method with dissipation
B. Gu, R. J. Hinde, V. Rassolov and S. Garashchuk, J. Chem. Theory Comput. 2015, 11, 2891−2899
2
Calculation of the quantum-mechanical tunneling in bound potentials
S. Garashchuk, B. Gu and J. Mazzuca, J. Theory Chem. 2014, 240491
1
The Schrodinger equation with friction from the quantum trajectory perspective
S. Garashchuk, V. Dixit, B. Gu and J. Mazzuca, J. Chem. Phys. 2013, 138, 054107

† co-first author     corresponding author

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