Gu Group: Theoretical and Computational Chemistry

Gu Lab

Using quantum light to probe and manipulate molecules

2024

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
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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
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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
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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
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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
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
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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
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16
When can quantum decoherence be mimicked through classical noise
B. Gu and I. Franco, J. Chem. Phys. 2019, 151, 014109
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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
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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
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

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