Improved irradiation resistance of high entropy nanolaminates through interface engineering by Q Xu, J Eckert, D Şopu

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Mechanism of microscopic behind the influence of stress loading on gas adsorption by coal by Zhihui Wen, Shuqian Guo, Yanxia Zhao, Yanping Wang, Ran Jia, Jiangang Ren

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Resveratrol-Based Carbamates as Selective Butyrylcholinesterase Inhibitors: Design, Synthesis, Computational Study and Biometal Complexation Capability by Maja Sviben, Ilijana Odak, Danijela Barić, Milena Mlakić, Ottó Horváth, Lajos Fodor, Sunčica Roca, Ivana Šagud, Irena Škorić

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Mechanical Properties Analysis of a Monolayer Biphenylene at Different Temperatures by Mohammad Amin Hemmatpour Khotbesara, Masoud Ajri, Majid Samadiyan

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Simulations of γ-Valerolactone Solvents and Electrolytes for Lithium Batteries Using Polarizable Molecular Dynamics by Adriano Pierini, Valentina Migliorati, Juan Luis Gómez-Urbano, Andrea Balducci, Sergio Brutti, Enrico Bodo

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Understanding activation and growth of twin variants in polycrystalline magnesium under tension and compression: An atomistic study by Huicong Chen, Cheng Chen, Jun Song, Stephen Yue

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An Experimental and Computational Study on the Effects of Ball Milling on the Physicochemical Properties and Digestibility of a Canna Starch/Tea Polyphenol Complex by Yizhou Wang, Kejun Di, Ying Sun, Xiaojing Li, Jiong Zheng, Fusheng Zhang

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Dynamic in situ control of heat rectification in graphene nano-ribbons using voltage-controlled strain by Daryoush Shiri, Andreas Isacsson

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Influence of Vacuum Precooling Pressure on SOD Enzyme Activity of Fresh Lycium barbarum and Molecular Dynamics Simulation by Hongbo ZHANG, Ningbo KANG, Lianghuan ZHOU, Jun ZHANG, Qianjin QU

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Clarification of shear deformation behavior in Fe–Si amorphous alloys by molecular dynamics by Chieko Kuji, Narumasa Miyazaki, Masayoshi Mizutani, Keita Shimada, Nobuki Ozawa, Momoji Kubo, Tsunemoto Kuriyagawa

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Temperature effects on Xe bubble structure and grain boundary migration in UO2: A molecular dynamics simulation by Zhen Guo, Hui Ma, Danmin Peng, Hongwei Bao, Zhipeng Sun, Yong Xin, Jibin Zhang, Fei Ma

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Behavior of tellurium during vacuum thermal decomposition of Ag–Cu–Te alloy by Jia Deng, Hongjun Ding, Huan Luo, Xianjun Lei, Baoqiang Xu, Bin Yang

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Discovery of thymol-fused chalcones as new competitive \(\alpha\)-glucosidase inhibitors: Design, synthesis, biological evaluation, and molecular modeling studies by Ade Danova, Elvira Hermawati, Warinthorn Chavasiri, Didin Mujahidin, Anita Alni, Robby Roswanda

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Topological ordering during flexible to rigid transitions in disordered networks by Micoulaut, Matthieu

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Computational fracture and thermal analysis of glass-ceramics using ReaxFF reactive molecular dynamics simulations by Domenica Rodriguez, Hyung Sub Sim, Eungyo Choi, Sung-Yup Kim, Jinsu Nam, Seungho Kim, Sungwook Leo Hong

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Identification of potent TMPRSS4 inhibitors through structural modeling and molecular dynamics simulations by Ismail Hdoufane, Mehdi Oubahmane, Youssef Habibi, Christelle Delaite, Mohammed M. Alanazi, Driss Cherqaoui

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Molecular dynamics simulations reveal efficient heavy metal ion removal by two-dimensional Cu-THQ metal-organic framework membrane by Jinjun Chen, Zonglin Gu, Jose Manuel Perez-Aguilar, Yanbo Luo, Kuifeng Tian, Yuqi Luo

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Ab initio molecular dynamic simulation of Zn-Al-Fe alloys by Zhang H., Zhao J., Pu Z., Li Y., Xu B.Q., Yang B.

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Computational structure-based design of antiviral peptides as potential protein–protein interaction inhibitors of rabies virus phosphoprotein and human LC8 by Saman Rahmati, Fatemeh Zandi, Khadijeh Ahmadi, Ahmad Adeli, Niloofar Rastegarpanah, Massoud Amanlou, Behrouz Vaziri

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Effects of the crystallinity of fluoropolymer binders components in polymer-bonded explosives on shock Hugoniots: A computational study by Wen-yu Zhou, Hua-rong Li, Yong Han, Liu Liu, Hong Yang, Yang Zhou

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