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List of works by Yi-Pei Li

Accurate Thermochemistry with Small Data Sets: A Bond Additivity Correction and Transfer Learning Approach

scientific article published on 27 June 2019

Analysis of the Reaction Mechanism and Catalytic Activity of Metal-Substituted Beta Zeolite for the Isomerization of Glucose to Fructose

Automated reaction kinetics and network exploration (Arkane): A statistical mechanics, thermodynamics, transition state theory, and master equation software

scientific article published in 2023

Experimental and Theoretical Study of n-Butanal Self-Condensation over Ti Species Supported on Silica

Improved Force-Field Parameters for QM/MM Simulations of the Energies of Adsorption for Molecules in Zeolites and a Free Rotor Correction to the Rigid Rotor Harmonic Oscillator Model for Adsorption Enthalpies

Learning to Optimize Molecular Geometries Using Reinforcement Learning

scientific article published on 20 January 2021

Self-Evolving Machine: A Continuously Improving Model for Molecular Thermochemistry

article

Theoretical Study of 4-(Hydroxymethyl)benzoic Acid Synthesis from Ethylene and 5-(Hydroxymethyl)furoic Acid Catalyzed by Sn-BEA

Thermodynamics of Anharmonic Systems: Uncoupled Mode Approximations for Molecules

scientific article

Unimolecular Reaction Pathways of a γ-Ketohydroperoxide from Combined Application of Automated Reaction Discovery Methods

scientific article published on 22 December 2017

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