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Journal of Computational Chemistry|August 15, 2024
Clustering one million molecular structures on GPU within secondsJunyong Gao, Mincong Wu, Jun Liao, et al.Journal of Computational Chemistry|August 14, 2024
Modeling adsorption reactions of ammonium perchlorate on rutile and anatase surfacesJerimiah A Zamora, Armando de Rezende, Reed Nieman, et al.Journal of Computational Chemistry|July 3, 2024
Computational predictions of cocrystal formation: A benchmark study of 28 assemblies comparing five methods from high-throughput to advanced modelsRobert Fox, Joaquin Klug, Damien Thompson, et al.Journal of Computational Chemistry|June 26, 2024
Predicting redox potentials by graph-based machine learning methodsLinlin Jia, Éric Brémond, Larissa Zaida, et al.Journal of Computational Chemistry|June 14, 2024
Magnetic properties of CrMnGen (n = 3-20) clustersKai Wang, Jun Zhao, Junji Guo, et al.Journal of Computational Chemistry|November 15, 2023
A Q-learning method based on coarse-to-fine potential energy surface for locating transition state and reaction pathwayWenjun Xu, Yanling Zhao, Jialu Chen, et al.Journal of Computational Chemistry|October 20, 2023
Predictions of photophysical properties of phosphorescent platinum(II) complexes based on ensemble machine learning approachShuai Wang, ChiYung Yam, Shuguang Chen, et al.Journal of Computational Chemistry|April 16, 2024
Theoretical study of PdNi and PdCu clusters embedded on graphene modified by monovacancy and nitrogen dopingE A Ortiz-Vázquez, F Montejo-Alvaro, H Cruz-Martínez, et al.Journal of Computational Chemistry|March 22, 2024
Opto-electronic and thermophysical characteristics of A2TlAgF6 (A = Rb, Cs) for green technology applicationsSamah Al-Qaisi, Nazia Iram, Saidi Samah, et al.Journal of Computational Chemistry|March 22, 2024
A new chapter in the never ending story of cycloadditions: The puzzling case of SO2 and acetyleneZoi Salta, Oscar N Ventura, Nadjib Rais, et al.Pageof 593