The Influence of the Defect Rate of Graphene on Its Reinforcing Capability Within High-Entropy Alloys by Xianhe Zhang, Hongyun Wang, Chunpei Zhang, Cun Zhang, Xuyao Zhang

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Improving the prediction of bitumen’s density and thermal expansion by optimizing artificial neural networks with Optuna and TensorFlow by Eli I. Assaf, Xueyan Liu, Sandra Erkens

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Fast-Rising Electric Pulses by Reducing Membrane Tension for Efficient Membrane Electroporation by Ping Ye, Lulu Huang, Kuiwen Zhao

Subjects: “…molecular dynamics…”
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Toughening mechanism of barium titanosilicate glass-ceramics by Daming Sun, Tao Du, Qi Zhang, Lars R. Jensen, Deyong Wang, Junwei Ding, Jianan Zhao, Morten M. Smedskjaer

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Pyrazolopyridine pyrimidone hybrids as potential DprE1 inhibitors, design, synthesis and biological evaluation as antitubercular agents by Moksh Shah, Iva Patel, Pratik Khona, Harnisha Patel, Mange Ram Yadav, Afzal Nagani

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Dual therapeutic potential of Scoparia dulcis in combating hyperglycemia and inflammation in diabetes through network pharmacology and in silico analysis by Ngoc-Thac Pham, Huong-Giang Le, Thuy-Tien Thi Phan, Phuong Vu Luu, Bo-Rong Peng, Lo-Yun Chen, Yu-Chia Chang, Kuei-Hung Lai

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Investigation on the Bending Mechanism of Single-Crystal Copper Under High Bending Rates via Molecular Dynamics by Peng Wu, Pengyue Zhao, Zhengkun Li, Jianwei Wu, Jiubin Tan

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A computational probe into the physicochemical properties of cyclodextrin-based deep eutectic solvents for extraction processes by Parisa Jahanbakhsh-Bonab, Zahra Khoshnazar, Jaber Jahanbin Sardroodi, Ehsan Heidaryan

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Discovery of non-covalent rhinovirus 3Cpro inhibitors by molecular docking, in vitro assays, molecular dynamics simulations and DFT analyses by Susu Zhang, Susu Zhang, Keli Zong, Jiajun Ruan, Xiaojing Liu, Xu Zhao, Youzhi Zhang, Chun Hu, Xingzhou Li

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Efficient autoencoder pipeline for discovering high entropy alloys with molecular dynamics data by Amirhossein D Naghdi, Grzegorz Kaszuba, Stefanos Papanikolaou, Andrzej Jaszkiewicz, Piotr Sankowski

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Design of Highly Water-Permeable Nanoporous Membrane by Arrangement of Regular Atomic Charges on the Pore-Wall: A Non-Equilibrium Molecular Dynamics Study by Hayato Higuchi, Daiki Goto, Hiromitsu Takaba

Subjects: “…Non-equilibrium molecular dynamics…”
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Enhancing the thermal conductivity and viscosity of ethylene glycol-based single-walled carbon nanotube (SWCNT) nanofluid: An investigation utilizing equilibrium molecular dynamics... by Shubhankar Sarkar, Papiya Pal, Nanda Kumar Ghosh

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The interaction between local melting and helium bubble in radiated aluminium under dynamic tension at high temperature and strain rates by Tingting Zhou, Fuqi Zhao, Anmin He, Pei Wang

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Pharmacological evaluation of physcion as a TRPV1 inhibitor with multimodal analgesic efficacy in experimental pain models by Hanbin Chen, Guanghong Li, Lin Deng, Shuli Li, Songqiang Huang, Simon Ming-Yuen Lee, Xiaowei Nie, Jin-Song Bian

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Influence of Yttria Nanoclusters on the Void Nucleation in BCC Iron During Multi-Axial Tensile Deformation: A Molecular Dynamics Simulation by Zhenyu Wei, Yongjie Sun, Yeshang Hu, Lei Peng, Jingyi Shi, Yifan Shi, Shangming Chen, Yiyi Ma

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Dynamic structure evolution and failure mechanism of nanocrystalline AlCo-CrFeNi by ZHANG Rong, QI Wenjun

Subjects: “…molecular dynamics…”
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Targeting cholinergic dysfunction in Alzheimer’s disease: Development of next-generation galantamine derivatives by Zahra Keshavarz, Asadollah Hassankhani, Mehdi Yoosefian

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<i>In Silico</i> Study of Alkaloid Compounds from <i>Sida rhombifolia</i> (Sidaguri) as Antimalarial Agents Targeting <i>Plasmodium falciparum</i> Dihydrofolate Reductase by Arfansyah Arfansyah, Anisa Sepyana, Bahrun Bahrun, Muh Ade Artasasta, Herlina Rasyid

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Theory and optimization of double-walled carbon nanotube reinforced rubber composites for underwater sound absorption by Junyu Li, Xiaomeng Li, Siyang Li, Shande Li, Zhifu Zhang

Subjects: “…Molecular dynamics…”
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Computational investigation of the lubrication behaviors of dioxides and disulfides of molybdenum and tungsten in vacuum by Jingyan Nian, Liwei Chen, Zhiguang Guo, Weimin Liu

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