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Journal of Chemical Information and Modeling|October 13, 2025
Exploring the Effectiveness of Three-Dimensional Molecular Representations in Caco-2 Permeability PredictionPing Boon Ng, Yunpeng LuThe Journal of Chemical Physics|January 6, 2026
An 8-dimensional symmetry-adapted neural network potential energy surface for H2 dissociative chemisorption on hexagonal boron nitride ortho site with explicit surface atom motionDaniil Kargin, Yunpeng LuNanoscale|September 5, 2024
A controllable interlayer shielding effect in twisted multilayer graphene quantum dotsXian Wang, Yunpeng LuJournal of Chemical Information and Modeling|August 15, 2023
Evaluating the Use of Graph Neural Networks and Transfer Learning for Oral Bioavailability PredictionSherwin S S Ng, Yunpeng LuThe Journal of Chemical Physics|June 20, 2025
Tunable layer-specific polarizability in twisted multilayer graphene flakes capped with hexagonal boron nitrideXian Wang, Wenfeng Guang, Yunpeng LuThe Journal of Chemical Physics|July 13, 2011
Full-dimensional time-dependent wave packet dynamics of H2 + D2 reactionHongwei Song, Yunpeng Lu, Soo-Y LeeThe Journal of Chemical Physics|March 27, 2012
Fully converged integral cross sections of collision induced dissociation, four-center, and single exchange reactions, and accuracy of the centrifugal sudden approximation in H2 + D2 reactionHongwei Song, Yunpeng Lu, Soo-Y LeeACS Omega|September 5, 2022
LGB-Stack: Stacked Generalization with LightGBM for Highly Accurate Predictions of Polymer BandgapKai Leong Goh, Atsushi Goto, Yunpeng LuThe Science of the Total Environment|August 16, 2023
In-situ retention of nitrogen, phosphorus in agricultural drainage and soil nutrients by biochar at different temperatures and the effects on soil microbial responseYufei Zhao, Yunpeng Lu, Haifeng Zhuang, et al.The Journal of Chemical Physics|January 18, 2006
A full dimensional time-dependent wave packet study for the H4 four-center, collision induced dissociation, and single exchange reactions: reaction probabilities for J=0Yunpeng Lu, Soo-Y Lee, Dong H ZhangPageof 8