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Molecular Simulation

IF2
Papers86
Citations4586
Journal Papers 86
Publication Date
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Effect of hydrogen on dislocation dynamics and vacancy formation in Fe-C systems: insights into fracture mechanisms from molecular dynamics simulations
deleteMolecular Simulation
IF2
delete2026-07-03
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PREAI
deleteSingh, Rajwinder; Martinez, Carlos; Medraj, Mamoun
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Effect of misalignment of Cu direct bonding on mechanical properties: a molecular dynamics study
deleteMolecular Simulation
IF2
delete2026-06-13
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deleteWu, Cheng-Da; Tan, Wei
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Molecular dynamics simulation of the effect of irradiation defects on the mechanical properties of gold
deleteMolecular Simulation
IF2
delete2026-06-13
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PREAI
deleteTang, Jinyao; Wang, Dongwei; Zhang, Zihao; Wang, Peng; Li, Huaqiao; Zhao, Yang
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Plausibility of transition metals (Cr and Mo) doped aluminium nitride nanotubes as electrode materials for GABA sensors: A DFT inquisition
deleteMolecular Simulation
IF2
delete2026-06-13
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PREAI
deleteAhammad, Noor; Rahman, Aoly Ur; Khan, Bonganur; Alam, Md Masud; Sikder, Md. Kabir Uddin
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Laminar flow behavior of water through microscale pores of cementitious materials simulated by molecular dynamics method
deleteMolecular Simulation
IF2
delete2026-06-13
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deleteWu, Biao; Zhao, Kuangyi; Chen, Li; Gui, Qiang; Hou, Dongwei; Xu, Yuran; Zhang, Yunpeng; Wei, Sen
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Classical molecular dynamics study of the melting process of hexagonal Gallium Nitride monolayer: free-standing, zigzag nanoribbon and armchair nanoribbon
deleteMolecular Simulation
IF2
delete2026-06-13
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PREAI
deleteNguyen, Hang T. T.
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Comparative in silico investigation of costunolide and dehydrocostus lactone as potential PTEN modulators: DFT, molecular docking and molecular dynamics approaches
deleteMolecular Simulation
IF2
delete2026-06-13
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deleteYonar, Dilek
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Study on the microscopic mechanism of oil displacement by modified nanoparticles based on molecular dynamics
deleteMolecular Simulation
IF2
delete2026-06-13
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PREAI
deleteLiu, Feng; Yang, Kai; Zheng, Qian; Liu, Jin; Wang, Bin; Yan, Jing Ruo; Tian, Tao; Liu, Li
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Molecular simulation study on the occurrence mode of water-soluble sodium in slit pores of bituminous coal
deleteMolecular Simulation
IF2
delete2026-05-24
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deleteWen, Quanbao; Liu, Shengyu; Guo, Jianying
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In silico screening, ADMET analysis, MD simulations, and MM/PBSA binding free energy identify new inhibitor molecules for viroporin E
deleteMolecular Simulation
IF2
delete2026-05-24
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deleteLeon-Magdaleno, Jorge Samuel; Hernandez-Meza, Juan Manuel; Garduno-Juarez, Ramon
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Computational discovery of Allium sativum phytochemicals as dihydropteroate synthase inhibitors for combating Escherichia coli infections
deleteMolecular Simulation
IF2
delete2026-05-24
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deleteAlkhorayef, Nada; Alotaibi, Bader S.; Alnomasy, Sultan F.; Alkhalil, Samia S.; Alshammari, Mohammed S.; Almufarriji, Fawaz M.
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Nanoscale investigation on liquid bridge behaviours of clay minerals: a MD study
deleteMolecular Simulation
IF2
delete2026-05-24
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deleteLiu, Xiangyang; He, Zhenyu
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Atomic-scale insights into diameter- and defect-dependent strengthening mechanisms of CuNi@CNT nanocomposites
deleteMolecular Simulation
IF2
delete2026-05-24
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deletePingale, Ajay D.; Gautam, Diplesh; Owhal, Ayush; Thakur, Lalit; Kundalwal, Shailesh I.
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Exploring the influence of water molecules on modulating the functional dynamics of amicyanin: a computational investigation
deleteMolecular Simulation
IF2
delete2026-05-24
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deleteRavi Sankar, Archan; Gnanasekaran, Ramachandran
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Multiscale atomistic insights into interactions between PMMA and environmentally relevant β-blockers in an aqueous environment
deleteMolecular Simulation
IF2
delete2026-05-24
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PREAI
deleteKrunic, Dusica; Armakovic, Stevan; Yang, Yang; Bilic, Andrijana; Pelemis, Svetlana; Armakovic, Sanja J.
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Molecular dynamics simulation-based analysis of the bonding performance of PU-CR modified asphalt sealant under immersion and drying conditions
deleteMolecular Simulation
IF2
delete2026-05-03
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PREAI
deleteWang, Xiaodong; Yang, Nan; Sun, Quansheng; Wang, Bingheng; Guan, Yuxiang
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On the applicability of the Stokes-Einstein relation for concentrated aqueous carbohydrate solutions
deleteMolecular Simulation
IF2
delete2026-05-03
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deleteIvanova, Maria I.; Deshchenya, Vladimir I.; Kondratyuk, Nikolay D.
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Study on adsorption and diffusion behaviour of multi-component system in dolomite of sulfur-containing gas storage
deleteMolecular Simulation
IF2
delete2026-05-01
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PREAI
deleteZhang, Rui-han; Hu, Bo; Pang, Yu-lai; Feng, Qing-ping; Zhao, Zi-han; Zhao, Yu-long
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Adsorption behaviour and corrosion inhibition mechanism of the major active molecules in Xanthii extract as green corrosion inhibitors: a quantum chemical and molecular dynamics study
deleteMolecular Simulation
IF2
delete2026-05-01
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deleteLiu, Xiao; Ding, Rui; Bai, Bing; Zhang, Yi-wen; Ding, Xin-ting; Cao, Hao-han; Li, Jin-ying; Liu, Jie
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Substantiating the chemistry of the fluorescent sensor PyDMSA (Pyronin Y Conjugated with meso-2,3-Dimercaptosuccinic Acid) using DFT for simultaneous detection and detoxification of Hg(II) ions in animal tissues
deleteMolecular Simulation
IF2
delete2026-05-01
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PREAI
deleteAugustine, Cyril; Thomas, Tiju; Luiz, T. Arun; Scaria, Renchu; Antony, Arsha; Karthika, A. M.; Gopika, S.; Mathew, Chancy; Gayathri, S.; Cyril, Elza Maria; Ajith, S.
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