Structural, Electronic, Lattice Dynamic, and Elastic Properties of SnTiO3 and PbTiO3 Using Density Functional Theory by Shiferaw Kuma, Menberu Mengesha Woldemariam

Get full text

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

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

Structural, electronic and magnetic properties of Fe2TiP full-Heusler compound: A first-principles study by Reza Sarhaddi

Subjects: Get full text

Synthesis and Characterisation of Copper(II) Complexes with Tridentate NNO Functionalized Ligand: Density Function Theory Study, DNA Binding Mechanism, Optical Properties, and Biological Application by Madhumita Hazra, Tanushree Dolai, Akhil Pandey, Subrata Kumar Dey, Animesh Patra

“…The photo physical properties of two mononuclear pentacoordinated copper(II) complexes formulated as [Cu(L)(Cl)(H2O)] (1) and [Cu(L)(Br)(H2O)] (2) HL = (1-[(3-methyl-pyridine-2-ylimino)-methyl]-naphthalen-2-ol) were synthesized and characterized by elemental, physicochemical, and spectroscopic methods. The density function theory calculations are used to investigate the electronic structures and the electronic properties of ligand and complex. …”
Get full text

Modelling of structural, mechanical, electronic, and optical properties of Rb2TlXF6 (X = Ir, Rh) double perovskite compounds through density functional theory by Wasi Ullah, Nasir Rahman, Mudasser Husain, Wafa Mohammed Almalki, Khamael M. Abualnaja, Ghaida Alosaimi, Soufyane Belhachi, Bashar.M. Al-Khamiseh, Vineet Tirth, Ahmed Azzouz-Rached, Hanan A. Althobaiti, Farooq Ali

“…This study utilizes density functional theory (DFT) with the Tran–Blaha modified Becke–Johnson (TB-mBJ) exchange potential in the WIEN2k framework to comprehensively investigate the structural, electronic, elastic, and optical properties of Rb2TlIrF6 and Rb2TlRhF6 double perovskite compounds. …”
Get full text

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

Subjects: Get full text

Density functional theory and molecular dynamics simulation-based bioprospection of Agathosma betulina essential oil metabolites against protein tyrosine phosphatase 1B for interventive antidiabetic therapy by Oluwaseye Adedirin, Rukayat A. Abdulsalam, Khadeejah O. Nasir-Naeem, Ayenitaju A. Oke, Akolade O. Jubril, Saheed Sabiu

Get full text

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

Subjects: Get full text

The Impact of Carbon on Electronic Structure of N-Doped ZnO Films: Scanning Photoelectron Microscopy Study and DFT Calculations by Elzbieta Guziewicz, Sushma Mishra, Matteo Amati, Luca Gregoratti, Oksana Volnianska

Subjects: Get full text

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

Subjects: Get full text

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

Subjects: Get full text

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

Subjects: Get full text

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

Subjects: Get full text

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

Subjects: Get full text

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

Subjects: Get full text

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