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Journal of Molecular Modeling|December 16, 2024
Electronic, structural and nonlinear optical investigation of manganese carbonyl complexes of isatin derivatives by DFTSevil Şener, Nursel Acar-SelçukiJournal of Molecular Modeling|December 12, 2024
Chemical feature-based machine learning model for predicting photophysical properties of BODIPY compounds: density functional theory and quantitative structure-property relationship modelingGerardo M Casanola-Martin, Jing Wang, Jian-Ge Zhou, et al.Journal of Molecular Modeling|December 11, 2023
Strain-induced effects on the optoelectronic properties of ZrSe2/HfSe2 heterostructuresXingbin Wei, Lu Yang, Shihang Sun, et al.Journal of Molecular Modeling|January 6, 2024
Mechanistic studies of HF/BF3-catalyzed anthracene polymerization to prepare mesophase pitchXi Fan, Qiang Ren, Haiping Shen, et al.Journal of Molecular Modeling|December 26, 2023
Computational innovation of in situ metallic elements with zirconia as a novel possible carrier for chemotherapeutic medicationAli Abdullah Issa, Hiba H Ibraheem, Doaa S El-SayedJournal of Molecular Modeling|December 30, 2023
Quantification of hydrogen bond energy based on equations using spectroscopic, structural, QTAIM-based, and NBO-based descriptors which calibrated by the molecular tailoring approachAndrei V Afonin, Danuta Rusinska-RoszakJournal of Molecular Modeling|January 2, 2024
Molecular dynamics simulation and performance analysis of polyimide/aramid blendsChang Ma, Zhongyu Li, Xiongying Duan, et al.Journal of Molecular Modeling|November 30, 2023
Effect of doping and defects on the optoelectronic properties of ZrSe2 based on the first principleShihang Sun, Lu Yang, Jinlin Bao, et al.Journal of Molecular Modeling|November 25, 2023
The chemical recognition of hydrogen fluoride via B24N24 nanocage: quantum chemical approachAide Wang, Jinde Cui, Linhan Zhang, et al.Journal of Molecular Modeling|November 24, 2023
Structures, cold pressure lines, and electronic properties of cubic Al2O and AlO: First-principles calculationsNing-Chao Zhang, Shi-Yi Wang, Peng Wang, et al.Pageof 696