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The transition state theoretical model of molecular diffusion in DAC-type zeolit
Author: Zhao, Haiming; Zhang, Yimeng; Yang, Xiaofeng
Journal: MOLECULAR SIMULATION. 2026; Vol. 52, Issue 4, pp. 294-304. DOI: 10.1080/08927022.2026.2629966
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Prediction of viscosity of magnesium chloride solution: molecular dynamics insights into ion clustering and transport propertie
Author: Wang, Jingxin; Chen, Hang; Song, Xingfu
Journal: MOLECULAR SIMULATION. 2026; Vol. 52, Issue 4, pp. 305-324. DOI: 10.1080/08927022.2026.2629969
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Water splitting and hydrogen evolution from the reaction of UO molecule with nH2O (n=1, 2) in the gas phase: a computational stud
Author: Yang, Hu; He, Yuxuan; Qin, Jianwei; Pu, Zhen; Li, Fang
Journal: MOLECULAR SIMULATION. 2026; Vol. , Issue , pp. -. DOI: 10.1080/08927022.2026.2648728
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Reactive force field (ReaxFF) molecular dynamics simulations and graph neural networks (GNN) prediction on antioxidant mechanisms of phenolic antioxidants in TMPTO lubricating oi
Author: Song, Wenjing; Liu, Xiaohan; Chen, Fengfei; Sun, Yingxin; Yin, Jiabin; Han, Sheng
Journal: MOLECULAR SIMULATION. 2026; Vol. , Issue , pp. -. DOI: 10.1080/08927022.2026.2649552
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Molecular dynamics simulation-based analysis of the bonding performance of PU-CR modified asphalt sealant under immersion and drying condition
Author: Wang, Xiaodong; Yang, Nan; Sun, Quansheng; Wang, Bingheng; Guan, Yuxiang
Journal: MOLECULAR SIMULATION. 2026; Vol. , Issue , pp. -. DOI: 10.1080/08927022.2026.2655252
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Molecular simulation study on the occurrence mode of water-soluble sodium in slit pores of bituminous coa
Author: Wen, Quanbao; Liu, Shengyu; Guo, Jianying
Journal: MOLECULAR SIMULATION. 2026; Vol. , Issue , pp. -. DOI: 10.1080/08927022.2026.2659916
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Rigid-body molecular dynamics based on grid-based quantum charge density from frozen density matrice
Author: Xie, Bo; Zhang, Liguo; Zhang, Baichuan; Wang, Guodong; Luo, Jianxu
Journal: MOLECULAR SIMULATION. 2026; Vol. , Issue , pp. -. DOI: 10.1080/08927022.2026.2640048
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C-S-H model evolution and its interface behaviour based on molecular dynamics metho
Author: Lei, Yingdong; Li, Gang; Wang, Aiqin; Yang, Yi; Yang, Kaizhi
Journal: MOLECULAR SIMULATION. 2026; Vol. , Issue , pp. -. DOI: 10.1080/08927022.2026.2629970
