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Molecular Simulation

IF2
Papers66
Citations4586
Journal Papers 66
Publication Date
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Assessing density equilibration in confined Liquid-Liquid interfaces
deleteMolecular Simulation
IF2
delete2026-04-01
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deleteGuskov, Timur; Gerke, Kirill; Kondratyuk, Nikolay; Khlyupin, Aleksey; Kopanichuk, Ilia
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High-throughput GCMC simulation study on helium purification from CH4/N2/He mixture in pure silica zeolites
deleteMolecular Simulation
IF2
delete2026-03-01
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deleteLiu, Cheng-Xiang; Li, Xiao-Dong; Xie, Yan-Yu; Li, Jia-Xin; Liu, Xiu-Ying; Yu, Jing-Xin; Wang, Jun-Fei
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Computational studies of valine-induced methane hydrate nucleation: role of hydrophobic and hydrophilic sites
deleteMolecular Simulation
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delete2026-03-01
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deleteAashu; Ramachandran, C. N.
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Hydrogen adsorption and electronic modulation in TMPc monolayers via first-principles calculations
deleteMolecular Simulation
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delete2026-03-01
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deleteKamfar, Hadi; Babaee, Modjtaba; Kokabi, Alireza; Mardanian, Rasul
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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 oil
deleteMolecular Simulation
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delete2026-03-01
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deleteSong, Wenjing; Liu, Xiaohan; Chen, Fengfei; Sun, Yingxin; Yin, Jiabin; Han, Sheng
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Rigid-body molecular dynamics based on grid-based quantum charge density from frozen density matrices
deleteMolecular Simulation
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delete2026-03-01
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deleteXie, Bo; Zhang, Liguo; Zhang, Baichuan; Wang, Guodong; Luo, Jianxu
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Probing protein assemblies at the molecular level to understand force-induced conformational changes and interaction dynamics
deleteMolecular Simulation
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delete2026-03-01
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deleteKumar, Harish; Laddha, Kapil; Kelam, Lakshmi Mounika; Kumari, Sonia; Sobhia, M. Elizabeth
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The integration of diffusion modelling into Langevin molecular dynamics
deleteMolecular Simulation
IF2
delete2026-03-01
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deleteSubramani, Pavan; Torsiello, Joseph
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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 study
deleteMolecular Simulation
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delete2026-03-01
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deleteYang, Hu; He, Yuxuan; Qin, Jianwei; Pu, Zhen; Li, Fang
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Computational insights into the optoelectronic properties of novel quinoxaline-based dyes adsorbed on TiO2 substrate for dye-sensitised solar cells' applications
deleteMolecular Simulation
IF2
delete2026-03-01
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deleteBenharaf, El Mostafa; Mennas, Ikram; Lmachraa, Imane; Atouailaa, Mohamed Kadour; Aboulouard, Abdelkhalk; Lakbaibi, Zouhair; Zeroual, Abdellah; El Idrissi, Mohammed
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C-S-H model evolution and its interface behaviour based on molecular dynamics method
deleteMolecular Simulation
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delete2026-03-01
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deleteLei, Yingdong; Li, Gang; Wang, Aiqin; Yang, Yi; Yang, Kaizhi
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Atomistic simulation of effects of microstructure and porosity on mechanical properties of nanoporous gold
deleteMolecular Simulation
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delete2026-03-01
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deleteWu, Cheng-Da; Lai, Guan-Ting
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Employing Ti-doped BN nanocone for the drug delivery of hydroxyurea anticancer: outlook of DFT calculations
deleteMolecular Simulation
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delete2026-02-01
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deleteSingh, Narinderjit Singh Sawaran; Padmapriya, G.; Ray, Subhashree; Pal, Amrita; Sharma, Renu; Jameel, Rafid Kamal; Aldulaimi, Ahmed; Albadr, Rafid Jihad; Taher, Waam Mohammed; Abilkasimov, Akmal; Latipova, Mutabar; Smerat, Aseel
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Enhancing thermal conductivity in epoxy composites: insights from nanodiamond filler spatial configuration and chain linking
deleteMolecular Simulation
IF2
delete2026-02-01
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deleteYang, Zhi; Pan, Zicai; Chen, Guanzhi; Luo, Xianglong; Chen, Jianyong; Liang, Yingzong; Chen, Ying
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Thermodynamic properties of fluids with the spherical Carra-Konowalow potential
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delete2026-02-01
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deleteAnashkin, Ivan
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Electric field and mechanical stretching-induced structural ordering and enhanced thermal conductivity in epoxy resin
deleteMolecular Simulation
IF2
delete2026-02-01
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deleteHuang, Yi; Ullah, Abid; Liu, Yifan; Sun, Jisheng; Xiong, Yucheng; Chen, Ge; Liu, Xiangjun
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Computational spectroscopic and NLO activity studies ON 2-amino-4,6 dimethylpyrimidine, 2-amino benzoic acid and the effect of substituent groups
deleteMolecular Simulation
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delete2026-02-01
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deleteJebisha, M.; Arul Dhas, D.; Hubert Joe, I.; Balachandran, S.
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Thermal shock resistance of different configurations of C3N/BN hybrid nanostructures
deleteMolecular Simulation
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delete2026-02-01
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deleteJalalian, Tala; Sadeghzadeh, Sadegh; Motejadded Emrooz, Hosein Banna
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Effects of graphene oxide-nanosilica composite on water and chloride ion migration in cement-based materials: a molecular dynamics study
deleteMolecular Simulation
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delete2026-02-01
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deleteChen, Yu; Wang, Jiale; Zhu, Jiawen; Chen, Yulong; Wu, Haichao; Sun, Xianhang
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Electrostatically driven binding of a C60-conjugated AT11 aptamer to nucleolin: molecular dynamics and free energy calculations
deleteMolecular Simulation
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delete2026-02-01
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deleteDeyneko, Vadim D.; Gadzhi, Alexander V.; Ramazanov, Ruslan R.; Lantushenko, Anastasia O.
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