Shape and Size Dependence of Electronic Properties of InSb Diamondoids and Nanocrystals: A Density Functional Theory Study by Mudar Ahmed Abdulsattar, Thamer R. Sultan, Ahmed M. Saeed

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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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Electronic, Structural, and Optical Properties of Zinc Blende and Wurtzite Cadmium Sulfide (CdS) Using Density Functional Theory by Teshome Gerbaba Edossa, Menberu Mengasha Woldemariam

“…Zinc blende (zb) and wurtzite (wz) structure of cadmium sulfide (CdS) are analyzed using density functional theory within local density approximation (LDA), generalized gradient approximation (GGA), Hubbard correction (GGA + U), and hybrid functional approximation (PBE0 or HSE06). …”
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Assessment of the potential and application of Be12O12 nanocage for removal of ciprofloxacin from water employing density functional theory by Qaisar Ali, Abdul Shakoor, Gul Rehman, Munir Ur Rehman, Momin Khan, Rashid Ahmad, Iftikhar Ahmad, Abdullah F. AlAsmari, Fawaz Alasmari

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Molecular structures and adsorption of dyes on bismuth oxychloride surfaces using density functional theory and Monte Carlo dynamic simulation by Tadesse Lemma Wakjira, Abebe Belay Gemta, Kumneger Tadele, Gashaw Beyene Kassahun, Umer sherefedin, T. Gurumurthi, Tesfaye Feyisa

“…The adsorption behavior of different dyes (methylene blue (MB), methyl orange (MO) and methyl red (MR)) on the BiOCl surface was investigated through density functional theory calculations and Monte Carlo dynamic simulations. …”
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Effect of substitution position of aryl groups on the thermal back reactivity of aza-diarylethene photoswitches and prediction by density functional theory by Misato Suganuma, Daichi Kitagawa, Shota Hamatani, Seiya Kobatake

“…Additionally, density functional theory calculations identified M06 and MPW1PW91 as the most accurate functionals for predicting the thermal back reactivity, closely matching the experimental data. …”
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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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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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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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Absorption spectra of Nitrazine Yellow indicator. Experimental data and quantum chemical evaluations by Inna Khristenko, Volodymyr Ivanov

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Adsorption Properties of NF3 and N2O on Al- and Ga-Doped Graphene Surface: A Density Functional Theory Study by Qilin Yi, Gang Wei, Zhengqin Cao, Xiaoyu Wu, Yuanyuan Gao

“…This paper investigated the adsorption properties of NF3 and N2O on Al- and Ga- doped graphene monolayers based on density functional theory. Through the analysis of adsorption distance, charge transfer, adsorption energy, energy band structure, etc., the results indicated that the adsorption effect of Al- and Ga-doped graphene to NF3 and N2O are probably good, and these nanomaterials are potential to apply for the monitoring of GIS internal faults.…”
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Computational insights into spin-polarized density functional theory applied to actinide-based perovskites XBkO₃ (X = Sr, Ra, Pb) by Youssef Didi, Mounir Belhajji, Soufiane Bahhar, Abdellah Tahiri, Mohamed Naji, Abdelilah Rjeb, Hatim G. Zaini, Aymen Flah, Sherif S. M. Ghoneim, Ahmed B. Abou Sharaf, Mofreh A. Hashim

“…Focusing on PbBkO3, RaBkO3, and SrBkO3, these materials were studied using density functional theory (DFT) via the CASTEP code to analyze their electronic, optical, and mechanical properties. …”
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An Experimental and Quantum Chemical Calculation Study on the Performance of Different Types of Ester Collectors by Di Wu, Jianhua Chen, Yuqiong Li

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DFT + U study of structural, electronic, optical and magnetic properties of LiFePO4 Cathode materials for Lithium-Ion batteries by A K Wabeto, K N Nigussa, L D Deja

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