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Theoretical and Computational Chemistry

Working Paper

Nanosecond Photodynamics Simulations of a Cis-Trans Isomerization Are Enabled by Machine Learning

Jingbai Li, Patrick Reiser, André Eberhard, Pascal Friederich, Steven Lopez

Version 1 posted 05 October 2020

644

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1

Citations

Organic Chemistry

Working Paper

Multiconfigurational Static and Dynamic Calculations Explain Tricyclo[4,2,0,02,5]octa-3,7-diene Photochemistry

Jingbai Li, Steven Lopez

Version 1 posted 01 June 2020

442

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Organic Chemistry

Working Paper

Multiconfigurational calculations and photodynamics describe norbornadiene photochemistry

Federico Hernandez, Jordan Cox, Jingbai Li, Rachel Crespo-Otero, Steven Lopez

Version 2 posted 23 November 2022

434

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Theoretical and Computational Chemistry

Working Paper

Excited-state distortions control the reactivities and regioselectivities of photochemical 4π-electrocyclizations of fluorobenzenes

Jingbai Li, Steven Lopez

Version 1 posted 03 December 2021

192

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1

Citations

Theoretical and Computational Chemistry

Review

Machine learning accelerated photodynamics simulations

Jingbai Li, Steven Lopez

Version 1 posted 23 May 2023

574

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Physical Chemistry

Working Paper

A Theoretical Stereoselectivity Model of Photochemical Denitrogenations of Diazoalkanes Towards Strained 1,3-Dihalogenated Bicyclobutanes

Jingbai Li, Rachel Stein, Steven Lopez

Version 1 posted 03 December 2020

348

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Organic Chemistry

Working Paper

Machine-learning photodynamics simulations uncover the role of substituent effects on the photochemical formation of cubanes

Jingbai Li, Rachel Stein, Daniel Adrion, Steven Lopez

Version 1 posted 29 July 2021

417

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Organic Chemistry

Working Paper

Machine learning photodynamics reveals the role of solvent and pressure on the [2+2]- cycloadditions toward cubanes

Jingbai Li, Steven Lopez

Version 1 posted 22 September 2023

285

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Theoretical and Computational Chemistry

Working Paper

Machine learning photodynamics beyond the Frenkel exciton model: Intermolecular vibrations trigger ultrafast singlet fission in pentacene crystal

Zhendong Li, Federico Hernández, Christian Salguero, Steven Lopez, Rachel Crespo-Otero, Jingbai Li

Version 1 posted 22 April 2024

357

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Theoretical and Computational Chemistry

Working Paper

OpenQP: A Quantum Chemical Platform Featuring MRSF-TDDFT with an Emphasis on Open-source Ecosystem

Vladimir Mironov, Konstantin Komarov, Jingbai Li, Igor Gerasimov, Hiroya Nakata, Mohsen Mazaheri, Kazuya Ishimura, Woojin Park, Alireza Lashkaripour, Minseok Oh, Miquel Huix-Rotllant, Seunghoon Lee, Cheol Ho Choi

Version 1 posted 26 August 2024

205

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Refine Search

10 results in Jingbai Li in Authors: Jingbai Li

Nanosecond Photodynamics Simulations of a Cis-Trans Isomerization Are Enabled by Machine Learning

Multiconfigurational Static and Dynamic Calculations Explain Tricyclo[4,2,0,02,5]octa-3,7-diene Photochemistry

Multiconfigurational calculations and photodynamics describe norbornadiene photochemistry

Excited-state distortions control the reactivities and regioselectivities of photochemical 4π-electrocyclizations of fluorobenzenes

Machine learning accelerated photodynamics simulations

A Theoretical Stereoselectivity Model of Photochemical Denitrogenations of Diazoalkanes Towards Strained 1,3-Dihalogenated Bicyclobutanes

Machine-learning photodynamics simulations uncover the role of substituent effects on the photochemical formation of cubanes

Machine learning photodynamics reveals the role of solvent and pressure on the [2+2]- cycloadditions toward cubanes

Machine learning photodynamics beyond the Frenkel exciton model: Intermolecular vibrations trigger ultrafast singlet fission in pentacene crystal

OpenQP: A Quantum Chemical Platform Featuring MRSF-TDDFT with an Emphasis on Open-source Ecosystem

10 results in Authors: Jingbai Li