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

Subjects: Get full text

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…”
Get full text

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

Subjects: Get full text

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

Subjects: Get full text

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

Subjects: Get full text

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

Subjects: Get full text

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

Subjects: Get full text

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

Subjects: Get full text

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

Subjects: Get full text

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

Subjects: Get full text

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

Subjects: Get full text

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

Subjects: Get full text

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

Subjects: “…Density functional theory…”
Get full text

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

Subjects: Get full text

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

Subjects: Get full text

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…”
Get full text

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

Subjects: Get full text

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

Subjects: Get full text

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

Subjects: Get full text

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

Subjects: Get full text