Yi‐Pei Li

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Evgeny Epifanovsky, Andrew T. B. Gilbert, Xintian Feng et al. · The Journal of Chemical Physics · 2021 · 1.3K citations · Full text

Natural Sciences, Chemistry, Physics +17

Evaluating Scalable Uncertainty Estimation Methods for Deep Learning-Based Molecular Property Prediction

Gabriele Scalia, Colin A. Grambow, Barbara Pernici et al. · Journal of Chemical Information and Modeling · 2020 · 233 citations · Full text

Computing, Computer Science, Computational Chemistry +16

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

Yi‐Pei Li, Joseph Gomes, Shaama Mallikarjun Sharada et al. · The Journal of Physical Chemistry C · 2014 · 194 citations · Full text

Natural Sciences, Chemistry, Physics +17

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

Yi‐Pei Li, Martin Head‐Gordon, Alexis T. Bell · ACS Catalysis · 2014 · 167 citations · Full text

Natural Sciences, Chemical Engineering, Chemistry +15

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

Colin A. Grambow, Yi‐Pei Li, William H. Green · The Journal of Physical Chemistry A · 2019 · 119 citations · Full text

Natural Sciences, Chemistry, Computational Chemistry +16