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UiO-66-NH2-catalyzed biodiesel production: mechanistic insights from molecular dynamics simulatio
Author: Wen, Dantong; Hao, Xiaohong; Zheng, Xiangsheng; Yu, Junjie
Journal: JOURNAL OF MOLECULAR MODELING. 2026; Vol. 32, Issue 5, pp. -. DOI: 10.1007/s00894-026-06712-9
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Electronic structure and tunability of pnictogen bonds in YH 3 and X-YH 3 (X = O, S; Y = N, P, As) system
Author: Meng, Weichen; Xue, Wenqing; li, Wenzuo; Liu, Shaoli
Journal: JOURNAL OF MOLECULAR MODELING. 2026; Vol. 32, Issue 5, pp. -. DOI: 10.1007/s00894-026-06715-6
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Theoretical study of potential energetic material PETN/DNTF eutectic explosive based on molecular dynamics metho
Author: Li, Xin-Yi; Liang, Zeng-You; Zhao, Jin-Qing; Yang, Shuai; Liu, Xing-Ming; Yang, Li; Du, Ji-Hang
Journal: JOURNAL OF MOLECULAR MODELING. 2026; Vol. 32, Issue 5, pp. -. DOI: 10.1007/s00894-026-06723-6
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Theoretical study of the ZrS2/PtSe2 heterojunction as an anode material for magnesium-ion batterie
Author: Dang, Jianmeng; Wang, Tao
Journal: JOURNAL OF MOLECULAR MODELING. 2026; Vol. 32, Issue 5, pp. -. DOI: 10.1007/s00894-026-06704-9
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The adduct models of aflatoxins with DNA and effects on DNA polymerase I
Author: Hu, Dongling; Chen, Shufeng; Liu, Hong; Cheng, Yan; Song, Yuting; Wang, Xinmin; Yu, Wentong; Hu, Kaixuan; Cao, Yujie; Zhang, Mengyu; Wang, Yuanfeiyi; Liang, Li; Hu, Jianping
Journal: JOURNAL OF MOLECULAR MODELING. 2026; Vol. 32, Issue 5, pp. -. DOI: 10.1007/s00894-026-06673-z
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Structural, mechanical and optical properties of pristine and oxygen-doped lithium-based compound
Author: Bai, Chenqi; Zhao, Yongxiao; Gu, Senze; Wang, Danling; Guo, Jiayi; Hu, Danni; Wang, Yu; Xu, Lina; Xiao, Hongping; Fang, Guoyong
Journal: JOURNAL OF MOLECULAR MODELING. 2026; Vol. 32, Issue 5, pp. -. DOI: 10.1007/s00894-026-06717-4
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Structural evolution and superconductivity of arsenic under high pressur
Author: Luo, Lan-Xi; Li, Wen-Guang; Liu, Zheng-Tang; Ren, Juan
Journal: JOURNAL OF MOLECULAR MODELING. 2026; Vol. 32, Issue 5, pp. -. DOI: 10.1007/s00894-026-06709-4
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HopWD-DTA: a novel framework for drug-target affinity prediction fusing multi-hop neighborhoods and deep feature
Author: Liu, Xingyu; Zhou, Maoyuan; Huang, Xiaorui; Zhang, Jirui; Li, Jiaxing; Wang, Zhenghui; Lei, Lixin; Han, Kaitai; Moghadam, Nasrollah; Ganjidoust, Hossein; Guo, Qianjin
Journal: JOURNAL OF MOLECULAR MODELING. 2026; Vol. 32, Issue 5, pp. -. DOI: 10.1007/s00894-026-06706-7
