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Nature Communications|February 24, 2026
Machine learning guided resolution of mechanical trade-off in polymer composites via stress adaptive interfaceHao Wang, Ji Cheng, Zhangyu Wu, et al.Chemical Communications (Cambridge, England)|September 8, 2010
Mystery of the transformation from amorphous calcium phosphate to hydroxyapatiteHaihua Pan, Xiang Yang Liu, Ruikang Tang, et al.Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|April 30, 2016
Excited-State Intramolecular Proton Transfer in a Blue Fluorescence Chromophore Induces Dual EmissionDan Wu, Wei-Wei Guo, Xiang-Yang Liu, et al.Physical Chemistry Chemical Physics : PCCP|January 12, 2021
Ultrafast channel I and channel II charge generation processes at a nonfullerene donor-acceptor PTB7:PDI interface is crucial for its excellent photovoltaic performanceKai Li, Dong-Hui Xu, Xin Wang, et al.Journal of Computational Chemistry|August 2, 2017
Theoretical studies of spin state-specific [2 + 2] and [5 + 2] photocycloaddition reactions of n-(1-penten-5-yl)maleimideXiang-Yang Liu, Pin Xiao, Wei-Hai Fang, et al.The Journal of Chemical Physics|November 23, 2015
Photodissociation dynamics of CH3C(O)SH in argon matrix: A QM/MM nonadiabatic dynamics simulationShu-Hua Xia, Xiang-Yang Liu, Qiu Fang, et al.Molecules (Basel, Switzerland)|June 2, 2021
"On-The-Fly" Non-Adiabatic Dynamics Simulations on Photoinduced Ring-Closing Reaction of a Nucleoside-Based Diarylethene PhotoswitchDong-Hui Xu, Laicai Li, Xiang-Yang Liu, et al.Journal of Chemical Theory and Computation|September 4, 2025
Excited-State Wave Functions and Energies Predicted by Machine Learning Based on Graph Neural NetworksXiang-Yang Liu, Dongyi Xiao, Wei-Hai Fang, et al.The Journal of Physical Chemistry. A|March 26, 2015
Excited-state ring-opening mechanism of cyclic ketones: a MS-CASPT2//CASSCF studyShu-Hua Xia, Xiang-Yang Liu, Qiu Fang, et al.The Science of the Total Environment|January 9, 2022
Diverse-shaped tin dioxide nanoparticles within a plastic waste-derived three-dimensional porous carbon framework for super stable lithium-ion storageJiakang Min, Xiaodong Xu, J Justin Koh, et al.Pageof 71