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Theoretical and Computational Chemistry

Working Paper

Mode-Selective Chemistry through Polaritonic Vibrational Strong Coupling

Xinyang Li, Arkajit Mandal, Pengfei Huo

Version 1 posted 12 April 2021

365

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Theoretical and Computational Chemistry

Working Paper

Incorporating Lindblad Decay Dynamics into Mixed Quantum-Classical Simulations

Eric Koessler, Arkajit Mandal, Pengfei Huo

Version 1 posted 20 May 2022

399

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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

229

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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

1,056

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13

Citations

Catalysis

Working Paper

Cavity Catalysis: Modifying Linear Free-energy Relationship under Cooperative Vibrational Strong Coupling

Jino GEORGE, Jyoti Lather, Thabassum Ahammad N. K., Jaibir Singh

Version 1 posted 09 July 2021

544

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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

643

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Theoretical and Computational Chemistry

Working Paper

Insights into the mechanisms of optical cavity-modified ground-state chemical reactions

Yaling Ke, Jeremy Richardson

Version 2 posted 16 May 2024

377

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Physical Chemistry

Working Paper

Sub-wavelength chemical imaging of a modified reaction due to vibrational strong coupling

Zachary Brawley, Ju Eun Yim, Sindhana Pannir-Sivajothi, Yong Rui Poh, Joel Yuen-Zhou, Matthew Sheldon

Version 1 posted 26 June 2023

542

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Resonance Theory and Quantum Dynamics Simulations of Vibrational Polariton Chemistry

Wenxiang Ying, Pengfei Huo

Version 2 posted 18 July 2023

511

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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

256

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Refine Search

22 results in Polariton chemistry in Keywords: Polariton chemistry

Mode-Selective Chemistry through Polaritonic Vibrational Strong Coupling

Incorporating Lindblad Decay Dynamics into Mixed Quantum-Classical Simulations

Ab Initio Molecular Cavity Quantum Electrodynamics Simulations Using Machine Learning Models

Theoretical Advances in Polariton Chemistry and Molecular Cavity Quantum Electrodynamics

Cavity Catalysis: Modifying Linear Free-energy Relationship under Cooperative Vibrational Strong Coupling

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

Insights into the mechanisms of optical cavity-modified ground-state chemical reactions

Sub-wavelength chemical imaging of a modified reaction due to vibrational strong coupling

Resonance Theory and Quantum Dynamics Simulations of Vibrational Polariton Chemistry

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

22 results in Keywords: Polariton chemistry