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Theoretical and Computational Chemistry

Working Paper

A Theory for Cavity Modified Ground-State Reactivities via Electron-Photon Interactions

Arkajit Mandal, Michael Taylor, Pengfei Huo

Version 1 posted 02 March 2023

262

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1

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Theoretical and Computational Chemistry

Working Paper

Nuclear Gradient Expressions for Molecular Cavity Quantum Electrodynamics Simulations using Mixed Quantum-Classical Methods

Wanghuai Zhou, Deping Hu, Arkajit Mandal, Pengfei Huo

Version 1 posted 18 July 2022

236

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Theoretical and Computational Chemistry

Working Paper

Investigating Molecular Exciton-Polaritons using Many-body Electronic Structure Theory with Cavity Quantum Electrodynamics

Braden Weight, Todd Krauss, Pengfei Huo

Version 1 posted 09 January 2023

331

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Theoretical and Computational Chemistry

Working Paper

Ab Initio Molecular Cavity Quantum Electrodynamics Simulations Using Machine Learning Models

Deping Hu, Pengfei Huo

Version 1 posted 02 February 2023

205

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Theoretical and Computational Chemistry

Working Paper

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

Jialong Wang, Braden Weight, Pengfei Huo

Version 2 posted 12 April 2024

131

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Theoretical and Computational Chemistry

Review

Theoretical Advances in Polariton Chemistry and Molecular Cavity Quantum Electrodynamics

Arkajit Mandal, Michael Taylor, Braden Weight, Eric Koessler, Xinyang Li, Pengfei Huo

Version 1 posted 07 December 2022

1,017

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13

Citations

Theoretical and Computational Chemistry

Working Paper

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

Braden Weight, Daniel Weix, Zachary Tonzetich, Todd Krauss, Pengfei Huo

Version 2 posted 25 March 2024

539

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Refine Search

7 results in cavity QED in Keywords: cavity QED

A Theory for Cavity Modified Ground-State Reactivities via Electron-Photon Interactions

Nuclear Gradient Expressions for Molecular Cavity Quantum Electrodynamics Simulations using Mixed Quantum-Classical Methods

Investigating Molecular Exciton-Polaritons using Many-body Electronic Structure Theory with Cavity Quantum Electrodynamics

Ab Initio Molecular Cavity Quantum Electrodynamics Simulations Using Machine Learning Models

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

Theoretical Advances in Polariton Chemistry and Molecular Cavity Quantum Electrodynamics

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

7 results in Keywords: cavity QED