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Physical Chemistry

Working Paper

Mapping Electronic Decoherence Pathways in Molecules

Ignacio Gustin, Chang Kim, David McCamant, Ignacio Franco

Version 2 posted 14 November 2023

268

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Theoretical and Computational Chemistry

Working Paper

TD-DMRG coupled with n-mode representation potentials for the excited state radiationless decay rate: formalism and application to azulene

Jiajun Ren, Yuanheng Wang, Weitang Li, Tong Jiang, Zhigang Shuai

Version 1 posted 17 August 2021

346

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Physical Chemistry

Working Paper

Molecular Polaritons Generated from Strong Coupling between CdSe Nanoplatelets and a Dielectric Optical Cavity

Liangyu Qiu, Arkajit Mandal, Ovishek Morshed, Mahilet T. Meidenbauer, William Girten, Pengfei Huo, A. Nickolas Vamivakas, Todd D. Krauss

Version 2 posted 12 April 2021

635

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Theoretical and Computational Chemistry

Working Paper

Evaluating the Anharmonicity Contributions to the Molecular Excited State Internal Conversion Rates with Finite Temperature TD-DMRG

Yuanheng Wang, Jiajun Ren, Zhigang Shuai

Version 2 posted 28 May 2021

435

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Physical Chemistry

Working Paper

Dynamics and Spectroscopy of Molecular Ensembles in a Lossy Microcavity

Inga Ulusoy, Oriol Vendrell

Version 2 posted 03 July 2020

516

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Theoretical and Computational Chemistry

Working Paper

Generalized Nonequilibrium Fermi’s Golden Rule and Its Semiclassical Approximations for Electronic Transitions between Multiple States

Xiang Sun, Xiaofang Zhang, Zengkui Liu

Version 1 posted 05 October 2023

229

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Earth, Space, and Environmental Chemistry

Review

Beyond Conventional DFT: Advanced Quantum Dynamical Methods for Understanding Degradation of Per- and Polyfluoroalkyl Substances (PFAS)

Sohag Biswas, Bryan Wong

Version 1 posted 18 August 2023

192

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Theoretical and Computational Chemistry

Working Paper

Controlling the Nonadiabatic Dynamics of the Charge-Transfer Process with Chirped-Pulses: Insights from a Double-Pump Time-Resolved Fluorescence Spectroscopy Scheme.

Jia Hao Soh, Thomas L.C. Jansen, Elisa Palacino-González

Version 2 posted 22 November 2023

244

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Theoretical and Computational Chemistry

Working Paper

Combining state-of-the-art quantum chemistry and machine learning make gold standard potential energy surfaces accessible for medium-sized molecules

Apurba Nandi, Peter R. Nagy

Version 1 posted 12 December 2023

151

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Physical Chemistry

Working Paper

Field Programmable Gate Arrays (FPGAs) for Enhancing the Speed and Energy Efficiency of Quantum Dynamics Simulations

Jose Rodriguez-Borbon, Amin Kalantar, Sharma Yamijala, M. Belen Oviedo, Wallid Najar, Bryan Wong

Version 1 posted 13 March 2020

841

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23 results in quantum dynamics in Keywords: quantum dynamics

Mapping Electronic Decoherence Pathways in Molecules

TD-DMRG coupled with n-mode representation potentials for the excited state radiationless decay rate: formalism and application to azulene

Molecular Polaritons Generated from Strong Coupling between CdSe Nanoplatelets and a Dielectric Optical Cavity

Evaluating the Anharmonicity Contributions to the Molecular Excited State Internal Conversion Rates with Finite Temperature TD-DMRG

Dynamics and Spectroscopy of Molecular Ensembles in a Lossy Microcavity

Generalized Nonequilibrium Fermi’s Golden Rule and Its Semiclassical Approximations for Electronic Transitions between Multiple States

Beyond Conventional DFT: Advanced Quantum Dynamical Methods for Understanding Degradation of Per- and Polyfluoroalkyl Substances (PFAS)

Controlling the Nonadiabatic Dynamics of the Charge-Transfer Process with Chirped-Pulses: Insights from a Double-Pump Time-Resolved Fluorescence Spectroscopy Scheme.

Combining state-of-the-art quantum chemistry and machine learning make gold standard potential energy surfaces accessible for medium-sized molecules

Field Programmable Gate Arrays (FPGAs) for Enhancing the Speed and Energy Efficiency of Quantum Dynamics Simulations

23 results in Keywords: quantum dynamics