APPLYING THE GENETIC ALGORITHM AND QUANTUM CHEMICAL CALCULATIONS TO STUDY THE STRUCTURE OF THE Sc2B6 CLUSTER AND ITS CO ADSORPTION by Minh Thao Nguyen, Tho Thanh Bui, Trung Cang Phan, Sy Linh Ho

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Workflow-driven catalytic modulation from single-atom catalysts to Au–alloy clusters on graphene by Gabriel Reynald Da Silva, João Paulo Cerqueira Felix, Celso R. C. Rêgo, Alexandre C. Dias, Carlos Maciel de O. Bastos, Maurício J. Piotrowski, Diego Guedes-Sobrinho

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Density Functional Theory plus U Study of Methanol Adsorption and Decomposition on CuO Surfaces with Oxygen Vacancy by Lu Liu, Peng Gong, Guangcai Shao, Pengfei Liu, Junfeng Wang

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First‐Principles Study of Twin Boundaries and Stacking Faults in β‐Ga2O3 by Mengen Wang, Sai Mu, James S. Speck, Chris G. Van de Walle

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Efficient recovery of rare metal lanthanum from water by MOF-modified biochar: DFT calculation and dynamic adsorption by Qilan Huang, Qianru Zhang, Shuwen Zhao, Chuchen Zhang, Huixin Guan, Jianqiao Liu

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Synthesis and structural characterization of s-triazine derivatives and their photophysical properties by Hessa H. Al-Rasheed, Sizwe J. Zamisa, Ihab Shawish, Assem Barakat, Ayman El-Faham, Beatriz G. de la Torre, Fernando Albericio, Anamika Sharma

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Quantum mechanical study of the influence of noble metals on the process of reduction of uranium oxides by A.S. Vorob'ev, A.Y. Galashev, Yu P. Zaikov

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Virtual screening of n-type organic semiconductors using exhaustive band structure calculations by Tomoharu Okada, Wataru Fujiwara, Hiroshi Katagiri, Hiroyuki Matsui

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Local control of S atoms on the Co-SACs for effective activation of PMS and degradation imidacloprid: Mechanism insights and toxicity evaluation by Zehua Wang, JiaoXue Yang, Guochun Lv, Xiaomin Sun, Hongjie Wang

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Chemical, Spectral, Biological, and Toxicological Studies of Some Benzene Derivatives Used in Pharmaceuticals: In Silico Approach by Emranul Kabir, M R O Khan Noyon, Md Rabiul Alam, Mr. Nasiruddin, Sajia Islam, Mahima Akter, Monir Uzzaman

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Thermodynamics of Liquid Uranium from Atomistic and Ab Initio Modeling by Alexander Landa, Per Söderlind, John Roehling, Joseph T. McKeown

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A Theoretical Study on the Influence of the Functional Group Electronic Effect on the Electron Mobility of Cross-Linked Polyethylene by Yang Du, Hui Zhang, Xia Du, Yan Shang, Xuan Wang, Qingguo Chen, Zesheng Li

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Transition Metal Carbonitride MXenes Anchored with Pt Sub-Nanometer Clusters to Achieve High-Performance Hydrogen Evolution Reaction at All pH Range by Zhihao Lei, Sajjad Ali, CI Sathish, MuhammadIbrar Ahmed, Jiangtao Qu, Rongkun Zheng, Shibo Xi, Xiaojiang Yu, M. B. H. Breese, Chao Liu, Jizhen Zhang, Shuai Qi, Xinwei Guan, Vibin Perumalsamy, Mohammed Fawaz, Jae-Hun Yang, Mohamed Bououdina, Kazunari Domen, Ajayan Vinu, Liang Qiao, Jiabao Yi

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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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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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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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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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