^*Corresponding Author

^‡Authors Contributed Equally

In Preparation

26

Ab Initio Simulations of Polariton Spectra under the Collective Coupling Regime

Braden M. Weight^, Aaron S. Rury, Yihan Shao^, and Pengfei Huo^*

25

Induced Chirality in Single-walled Carbon Nanotubes via sp³-hybridization Defects

Grace Tiffany, Amara Arshad, August Amb, Braden M. Weight, Aaron Forde, Brendan J. Gifford, Alexander Star, Sergei Tretiak^, Dmitri Kilin^, Svetlana Kilina^*

Preprints

24

Stochastic-Chebyshev Expansion Approach for the Simulation of Linear Polariton Spectroscopy under the Collective Coupling Regime

Braden M. Weight^* and Pengfei Huo^*
ChemRxiv, 2025, 10.26434/chemrxiv-2025-08f82

Publications

23

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Ab Initio Approaches to Simulate Molecular Polaritons: Properties and Quantum Dynamics

Braden M. Weight^* and Pengfei Huo^*
Interdisciplinary Reviews: Computational Molecular Science 15, 4 (2025): e70039

23

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Investigating Cavity Quantum Electrodynamics-Enabled Endo/Exo-Selectivities in a Diels-Alder Reaction

Jialong Wang, Braden M. Weight^, and Pengfei Huo^
J. Phys. Chem. A 2025, 129, 25, 5458-5468

21

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Ab initio Spin-Mapping Non-adiabatic Dynamics Simulations of Photochemistry

Braden M. Weight^, Deping Hu, Arkajit Mandal, and Pengfei Huo^
J. Chem. Phys. 162, 084105 (2025)

20

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Cavity Quantum Electrodynamics Enables para- and ortho-Selective Electrophilic Bromination of Nitrobenzene

Braden M. Weight^, Daniel J. Weix, Zachary J. Tonzetich, Todd D. Krauss, and Pengfei Huo^, J. Am. Chem. Soc. 2024, 146, 23, 16184–16193

19

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Reciprocal Asymptotically Decoupled Hamiltonian of Cavity Quantum Electrodynamics

Michael A.D. Taylor^, Braden M. Weight^, and Pengfei Huo^, Phys. Rev. B*109, 104305 (2024)

18

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A Diffusion Quantum Monte Carlo Approach to the Polaritonic Ground State

Braden M. Weight^, Sergei Tretiak, and Yu Zhang^
Phys. Rev. A Phys. Rev. A 109, 032804 (2024)

17

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Optically Active Defects in Carbon Nanotubes via Chlorination: Computational Insights

Braden M. Weight, Brenden J. Gifford, Grace Tiffany, Elva Henderson, Deyan Mihaylov, Dmitri Kilin, and Svetlana Kilina^*
RSC Appl. Interfaces, 2024, Advance Article

16

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Theory and Modeling of Light-matter Interactions in Chemistry: Current and Future

Braden M. Weight, Xinyang Li, and Yu Zhang^,
Phys. Chem. Chem. Phys.*, Invited Perspective, 2023

15

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Theoretical Advances in Polariton Chemistry and Molecular Cavity Quantum Electrodynamics

Arkajit Mandal^‡, Michael Taylor^‡, Braden M. Weight^‡, Eric Koessler^‡, Xinyang Li, and Pengfei Huo^
Chem. Rev. 2023, 2023, 123, 16, 9786-9879

14

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Investigating Molecular Exciton Polaritons Using Ab Initio Cavity Quantum Electrodynamics

Braden M. Weight^, Todd D. Krauss, Pengfei Huo^
J. Phys. Chem. Lett. 2023, 14, 25, 5901-5913

13

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On-the-Fly Nonadiabatic Dynamics Simulations of Single-Walled Carbon Nanotubes with Covalent Defects

Braden M. Weight, Andrew E. Sifain, Brendan J. Gifford, Han Htoon, and Sergei Tretiak^*
J. Phys. Chem. Lett. 2023, 14, 5, 1182-1191

12

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Signatures of Chemical Dopants in Simulated Resonance Raman Spectroscopy of Carbon Nanotubes

Braden M. Weight, Ming Zheng, and Sergei Tretiak^*
J. Phys. Chem. Lett. 2023, 14, 5, 1182-1191

11

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Quasi-diabatic propagation scheme for simulating polariton chemistry

Deping Hu^, Arkajit Mandal, Braden M. Weight, and Pengfei Huo^
J. Chem. Phys. 157, 194109 (2022)

10

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Photochemical spin-state control of binding configuration for tailoring organic color center emission in carbon nanotubes

Yu Zheng, Yulun Han, Braden M. Weight, Zhiwei Lin, Brendan J. Gifford, Ming Zheng, Dmitri Kilin, Svetlana Kilina, Stephen K. Doorn^, Han Htoon^, and Sergei Tretiak^*
Nat. Commun. 13, 4439 (2022)

9

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Impact of Graphene Quantum Dot Edge Morphologies on Their Optical Properties

Shahriar N. Khan, Braden M. Weight, Brendan J. Gifford, Sergei Tretiak^, and Alan Bishop^
J. Phys. Chem. Lett. 2022, 13, 25, 5801-5807

8

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Ab initio symmetric quasi-classical approach to investigate molecular Tully models

Braden M. Weight, Arkajit Mandal, and Pengfei Huo^*
J. Chem. Phys. 155, 084106 (2021)

7

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Coupling between Emissive Defects on Carbon Nanotubes: Modeling Insights

Braden M. Weight, Andrew E. Sifain, Brendan J. Gifford, Dmitri Kilin, Svetlana Kilina, and Sergei Tretiak^*
J. Phys. Chem. Lett. 2021, 12, 32, 7846-7853

6

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Interplay between Electrostatic Properties of Molecular Adducts and Their Positions at Carbon Nanotubes

Braden M. Weight, Brendan J. Gifford, Sergei Tretiak, and Svetlana Kilina^*
J. Phys. Chem. C 2021, 125, 8, 4785-4793

5

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Photoluminescence Dynamics Defined by Exciton Trapping Potential of Coupled Defect States in DNA-Functionalized Carbon Nanotubes

Yu Zheng, Braden M. Weight, Andrew C. Jones, Vigneshwaran Chandrasekaran, Brendan J. Gifford, Sergei Tretiak, Stephen K. Doorn^, and Han Htoon^
ACS Nano 2021, 15, 1, 923-933

4

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Hidden Fine Structure of Quantum Defects Revealed by Single Carbon Nanotube Magneto-Photoluminescence

Younghee Kim, Serguei V. Goupalov, Braden M. Weight, Brendan J. Gifford, Xiaowei He, Avishek Saha, Mijin Kim, Geyou Ao, YuHuang Wang, Ming Zheng, Sergei Tretiak, Stephen K. Doorn^, and Han Htoon^
ACS Nano 2020, 14, 3, 3451-3460

3

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Mod(n-m,3) Dependence of Defect-State Emission Bands in Aryl-Functionalized Carbon Nanotubes

Brendan J. Gifford, Avishek Saha, Braden M. Weight, Xiaowei He, Geyou Ao, Ming Zheng, Han Htoon, Svetlana Kilina, Stephen K. Doorn^, and Sergei Tretiak^
Nano Lett. 2019, 19, 12, 8503-8509

2

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Interplay between Conjugated Backbone Units and Side Alkyl Groups in Chirality Sensitive Interactions of Single Walled Carbon Nanotubes with Polyfluorenes

Brendan J. Gifford, Braden M. Weight, and Svetlana Kilina^*
J. Phys. Chem. C 2019, 123, 40, 24807-24817

1

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Structure and stability of charged colloid-nanoparticle mixtures

Braden M. Weight and Alan R. Denton^*
J. Chem. Phys. 148, 114904 (2018)