Unravelling Lithium Interactions in Non-Flammable Gel Polymer Electrolytes: A Density Functional Theory and Molecular Dynamics Study by Nasser AL-Hamdani, Paula V. Saravia, Javier Luque Di Salvo, Sergio A. Paz, Giorgio De Luca

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Comparative Analysis of pKa Predictions for Arsonic Acids Using Density Functional Theory-Based and Machine Learning Approaches by Miroslava Nedyalkova, Diana Heredia, Joaquín Barroso-Flores, Marco Lattuada

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Li-doped C20 nanocage and its derivatives for gas sensing application: A density functional theory study by Poonam Parkar, Mohsen Doust Mohammadi, Ajay Chaudhari

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Density functional theory study of Chlorine, Fluorine, Nitrogen, and Sulfur doped rutile TiO2 for photocatalytic application by Fikadu Takele Geldasa, Francis Birhanu Dejene, Mesfin Abayneh Kebede, Fekadu Gashaw Hone, Edosa Tasisa Jira

“…Abstract This study uses the Quantum ESPRESSO code to introduce Hubbard correction (U) to the density functional theory (DFT) in order to examine the effects of non-metals (C, F, N, and S) doping on the structural, electronic, and optical characteristics of rutile TiO2. …”
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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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SO2 sensing performance of silicon substitutional doped (8,0) carbon nanotube: A density functional theory study by Poonam Parkar, Ajay Chaudhari, Mahadev Rangnath Sonawane, Balasaheb Jijaba Nagare

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Density functional theory calculation for understanding the roles of biochar in immobilizing exchangeable Al3 + and enhancing soil quality in acidic soils by Debo He, Xinyi Liu, Dongni Hu, Ping Lei, Jinbo Zhang, Zhixin Dong, Bo Zhu

“…Additionally, we employed density functional theory (DFT) calculations to elucidate the mechanisms underlying biochar's ability to immobilize exchangeable Al3+. …”
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Ab Initio Density Functional Theory Investigation of the Interaction between Carbon Nanotubes and Water Molecules during Water Desalination Process by Loay A. Elalfy, Walid M. I. Hassan, Wael N. Akl

“…Density functional theory calculations using B3LYP/3-21G level of theory have been implemented on 6 carbon nanotubes (CNTs) structures (3 zigzag and 3 armchair CNTs) to study the energetics of the reverse osmosis during water desalination process. …”
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Structural, Electronic, Lattice Dynamic, and Elastic Properties of SnTiO3 and PbTiO3 Using Density Functional Theory by Shiferaw Kuma, Menberu Mengesha Woldemariam

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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

Subjects: “…density functional theory…”
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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. …”
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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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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. …”
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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

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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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