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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Sn and Cu influence on Mg:Si ratios evolution in clusters based on DFT and its impact on precipitation hardening of pre-aged Al-1.0Mg-0.6Si alloys by Fengkai Lu, Jianguo Tang, Wenbin Tu, Huijin Tao, Lingying Ye, Shengdan Liu, Xin Zhan, Lehang Ma, Xiyan Hu, Chenlu Yu

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Many-body expansion based machine learning models for octahedral transition metal complexes by Ralf Meyer, Daniel B K Chu, Heather J Kulik

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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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Two-dimensional XMoSiP2/BP (X= S, Se) Heterostructures as Efficient Photocatalysts for Overall Water Splitting by Somayeh Gholami Rudi, Nayereh Ghobadi, Samaneh Soleimani-Amiri

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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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Statistical analysis of interatomic transfer integrals for exploring high-mobility organic semiconductors by Koki Ozawa, Tomoharu Okada, Hiroyuki Matsui

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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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Calculation of the electronic absorption spectrum of a nanocluster (TiO2)15 doped with a nitrogen atom by G.P. Mikhailov

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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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First-principles calculations on Ti2AlB2, Ti3AlB4 and Ti4AlB6, three potential new members of the orthorhombic MAB phase by Chen Tang, Lei Dong, Shihui Feng, Bowen Han, Mengying Liu, Zhaowei Liu, Yufei Tang, Kang Zhao

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First-Principles Study on Strain-Induced Modulation of Electronic Properties in Indium Phosphide by Libin Yan, Zhongcun Chen, Yurong Bai, Wenbo Liu, Huan He, Chaohui He

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Material Properties of n‐Type β‐Ga2O3 Epilayers with In Situ Doping Grown on Sapphire by Metalorganic Chemical Vapor Deposition by Fu‐Gow Tarntair, Chih‐Yang Huang, Siddharth Rana, Kun‐Lin Lin, Shao‐Hui Hsu, Yu‐Cheng Kao, Singh Jitendra Pratap, Yi‐Che Chen, Niall Tumilty, Po‐Liang Liu, Ray‐Hua Horng

Subjects: “…density functional theory…”
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Investigation on the reaction of sulphur with Ag–Cu–Zn-Ge alloy: Experimental and computational study by Harsha Kozhakkattil, Deepak Gavali, Arunima Jinachandran, Rajapandiyan Panneerselvam, Sheela Singh, Ranjit Thapa, VinodKumar G.S.

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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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First-principles pressure-dependent investigation of the physical and superconducting properties of ThCr2Si2-type superconductors SrPd2X2 (X = P, As) by Md. Asrafusjaman, M. A. Islam, Areef Billah, Bashir Ahmmad

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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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Physical Properties of Electrode Materials of Rechargeable Lithium Ion Batteries via DFT Calculations by Zeinab Saeedi Pour, Jaafar Jalilian, Seiyed Hamid Reza Shojaei

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Rapid Assessment of Stable Crystal Structures in Single-Phase High-Entropy Alloys via Graph Neural Network-Based Surrogate Modelling by Nicholas Beaver, Aniruddha Dive, Marina Wong, Keita Shimanuki, Ananya Patil, Anthony Ferrell, Mohsen B. Kivy

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Scientometric analysis of computational calculations on hydrogen adsorption by D.A. Torres-Ceron, S. Amaya-Roncancio, F. Fuentes-Gandara, E. Restrepo-Parra, L. Bohorquez-Santiago, J.P. Velasquez-Tamayo

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