Investigation of physicochemical properties and structure of ball milling pretreated modified starch-ferulic acid complexes by Zongwei Hao, Shengjun Han, Zhongyun Zhao, Zongjun Wu, Hui Xu, Chao Li, Mingming Zheng, Yibin Zhou, Yiqun Du, Zhenyu Yu

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Role of solute elements in Mg-Mg2Ni hydrogen storage alloys: A first-principles calculation study by Min-Seok Yoon, Jae Hur, Seo-Hui Park, Ui-Jong Lee, Guanglong Xu, Hyung-Ki Park, Byeong-Chan Suh, Young Min Kim, Won-Seok Ko

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Study the Electronic Structure and Magnetic Properties of Mxene Nb2C Using Ab-initio Study Method by Ali Hossein Mohammad Zaheri, Hadi Mohammad Zaheri

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The influence of vacancy defects on the structural properties of single-walled carbon nanotubes by E. V. Knyazev, V. E. Kan, V. A. Sachkov

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Enhancing mechanical properties of (HfMoNbZrTa)1-xNx films through multi-phase structures in substoichiometric compositions by Yiming Ruan, Jigang Xie, Lin He, Fugui Zhang, Jie Shi, Hengning Hu, Yun Chen, Rui Shu, Liuquan Yang, Hao Du

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Electronic structure of mesoionic compounds. The classification problem by Mariia Kyrpa, Sergiy Kovalenko, Volodymyr Ivanov

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Atomistic Modeling of Natural Gas Desulfurization Process Using Task-Specific Deep Eutectic Solvents Supported by Graphene Oxide by Olzhas Ismagambetov, Nakhypbek Aldiyarov, Nurlan Almas, Irina Irgibaeva, Zhadyra Baitassova, Sergei Piskunov, Anuar Aldongarov, Omirzak Abdirashev

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Modeling of two-dimensional MoxW_1−xS_2ySe_2(1−y) alloy band structure by N. Yu. Pimenov, S. D. Lavrov, A. V. Kudryavtsev, A. Yu. Avdizhiyan

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Quest and designing of organic molecular frameworks for efficient hole transport materials by Priya Singh, Aditya Kumar, Ajeet Singh

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Structural, electronic and dielectric properties of carbon nanotubes interacting with Co nanoclusters by Icare Morrot-Woisard, Emile K. Nguyen, Nicolas Vukadinovic, Mauro Boero

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Mechanism of Substrate Activation by Tryptophan Hydroxylase: A Computational Study by Dr. Thirakorn Mokkawes, Dr. Sam P. deVisser

Subjects: “…Density functional theory…”
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ANALYSIS OF THERMAL DECOMPOSITION KINETICS AND THERMAL HAZARD ASSESSMENT OF NITROBENZOIC ACID ISOMERS BY DSC AND THERMOGRAVIMETRIC METHOD by Xin Yi Li, Zhi Xiang Xing, Ye Cheng Liu, Yang Cheng, An Chi Huang

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Adsorption of Mo and O at S-vacancy on ReS2 surface of ReS2/MoTe2 vdW heterointerface by Puneet Kumar Shaw, Jehan Taraporewalla, Sohaib Raza, Akash Kumar, Rimisha Duttagupta, Hafizur Rahaman, Dipankar Saha

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Classification of the Crystal Structures of Orthosilicate Cathode Materials for Li-Ion Batteries by Artificial Neural Networks by Mookala Premasudha, Bhumi Reddy Srinivasulu Reddy, Kwon-Koo Cho, Ahn Hyo-Jun, Jae-Kyung Sung, Nagireddy Gari Subba Reddy

Subjects: “…density functional theory…”
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Structures and Properties of MgTiH<i>_n</i> Clusters (<i>n</i> ≤ 20) by Camryn Newland, D. Balamurugan, Jonathan T. Lyon

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Cooperative twinning behavior leads to superior mechanical properties in a coherently precipitated high-entropy alloy by Shuai Yuan, Xinghao Du, Dezheng liu, Chenxi Yuan, Zeyu Xing, Jinyu Zhang, Hechuan Ma, Shijun Zhao, Wanpeng Li, Baolin Wu, Jun Sun

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Customizing the optical, electronic and transport attributes of lead-free hybrid FASnBr3 perovskites triggered by spin-orbit coupling and strains by Nusrat Jahan, Farah B.H. Pritu, Md Rasidul Islam, Budrun Neher, M Mahbubur Rahman, Farid Ahmed

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Boosting electrocatalytic generation of FDCA and H2 from 2,5-furanedimethanol solution by carbonized wood supported Fe-CoP nanoleaves by Yuan Ma, Jiaojiao Miao, Yuanyuan Li, Xuehua Zhou, Lianbing Zhang, Jian Zhang, Guanglei Li, Yong Qin, Jie Gao

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Ethanol properties effects on its reaction with Mo-doped SnO2 clusters: A gas sensor model by Mudar Ahmed Abdulsattar, Rashid Hashim Jabbar, Mohammed A. Al-Seady

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Exploring dopant‐enhanced ionic conductivity of AgCl‐doped Li7P3S11 solid electrolytes: Integrating synchrotron Rietveld analysis, DFT, and ANN‐based molecular dynamics approaches... by Yong‐Seok Choi, Youngin Lee, Hyuna Ahn, Jiwon Jeong, Kyung Yoon Chung, David O. Scanlon, Jae‐Chul Lee

Subjects: “…density functional theory…”
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