Mathematical Modeling of Properties and Structures of Crystals: From Quantum Approach to Machine Learning by Grzegorz Matyszczak, Christopher Jasiak, Gabriela Rusinkiewicz, Kinga Domian, Michał Brzozowski, Krzysztof Krawczyk

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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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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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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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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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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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Theoretical Study of CO, NO, NO₂, Cl₂, and H₂S Adsorption Interactions with PdO–Graphene Composites for Gas Sensor Applications by Piumantha Samaranayake, Azeez Ahamed, Visal de Silva, Nadeesha Manohari Wickramage, Muhammad Raziq Rahimi Kooh, Roshan Thotagamuge

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Panoramic analysis of 2D dirubidium telluride monolayer benchmarking the DFT approach by G. Sneha, R. D. Eithiraj

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The effect of uniaxial compressive and tensile strains on the structural, dynamical, electronic, and optical properties of ZrCl2 monolayer: Ab-initio calculations by Hind Alqurashi, Bothina Hamad, M.O. Manasreh

Subjects: “…Density functional theory (DFT)…”
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Titanium deoxidation mechanism probed using an electron beam melting method by Hyun chul Kim, Namhun Kwon, Jae-Hong Shin, Dong hyun Kim, Soong Ju Oh, Kyoung-Tae Park

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Liquidus curve of uranium–plutonium mixed oxide (MOX) system by Leonid Burakovsky, Dean L. Preston, Andrew A. Green

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Synthesis, crystal structure, hirshfeld study, DFT analysis, molecular docking study, antimicrobial activity of β-enaminonitrile bearing 1H-pyran by Al-Anood M. Al-Dies, Fawzia F. Alblewi, Rawda M. Okasha, Mosa H. Alsehli, Rita M. A. Borik, Saleh Ihmaid, Abd El-Galil E. Amr, Hazem A. Ghabbour, Ahmed A. Elhenawy, Ahmed M. El-Agrody

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