Liquid–Solid Triboelectric Nanogenerator‐Based DNA Barcode Detection Biosensor for Species Identification by Wenlong Ma, Jiawei Li, Xiaolin Qu, Shao‘e Sun, Yanan Zhou, Yitong Liu, Peng Wang, Zhongli Sha

“…Through sequentially combining capture probe, targeted DNA barcode, and signal probe with Au nanoparticles (NPs), the surface charge density of friction layer of TENG decreases under the effect of AuNPs, verified by the density functional theory (DFT) method. Consequently, the peak value of output current spike signal for targeted DNA is smaller than that for other DNA, which is the working mechanism of the present TENG‐based biosensor. …”
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Electronic and photophysical properties of copper (II) Complexes: Insights into solvatochromic Effects, Photoreduction, and fluorescence behavior by Haja Tar, Lama M. Alhomaidan, Lotfi Beji, Abrar S. Alnafisah, Noura Kouki, Sabri Messaoudi, Fahad M. Alminderej, Azizah A. Algreiby, Lotfi M. Aroua

“…Molar extinction coefficients underscore the complexes’ high absorption efficiency across different solvents. Density Functional Theory (DFT) calculations provide a theoretical framework, elucidating electronic transitions observed experimentally. …”
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The Gas-Sensing Properties of Ag-/Au-Modified Ti₃C₂T_x (T=O, F, OH) Monolayers for HCHO and C₆H₆ Gases by Xinghua Qi, Bahadar Nawab Khattak, Arif Alam, Wenfu Liu, Yingang Gui

“…Based on density functional theory calculations, this study analyzed the gas-sensing performance of Ti₃C₂T_x (T=O, F, OH) monolayers modified with precious metal atoms (Ag and Au) for HCHO and C₆H₆ gas molecules. …”
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Highly corrosion-resistant and photocatalytic hybrid coating on AZ31 Mg alloy via plasma electrolytic oxidation with organic-inorganic integration by Talitha Tara Thanaa, Mohammad Aadil, Alireza Askari, Arash Fattah-alhosseini, Mohammad Alkaseem, Mosab Kaseem

“…Additionally, the coating achieved complete (100%) degradation of methylene blue (MB) within 30 min under visible light. Density Functional Theory (DFT) calculations provide deeper insights into the bonding mechanisms and interaction stability between PHEN, 2-IMD, and the PEO layer on the Mg alloy and MB dye. …”
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Design and fabrication of {111}-textured nanotwinned silver coating for enhancing surface wear resistance of depleted uranium by Kunming Yang, Xiaobo Wang, Shengfa Zhu, Yawen Zhao, Qingdong Xu, Yiyun Wei, Chao Lu, Zhiyuan Wen, Tongxiang Fan, Mingyu Gong, Anyi Yin, Wenhua Luo

“…In this work, first-principles density functional theory (DFT) calculations were performed to reveal the energetics of possible Ag/α-U interfaces. …”
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Theoretical study of the Sb-substitution effect on the optoelectronic properties of Cs2AgBiBr6 double perovskite by Lhouceine Moulaoui, Abdelhafid Najim, Marouane Archi, Mohamed Al-Hattab, Omar Bajjou, Anass Bakour, Youssef Lachtioui, Khalid Rahmani, Bouzid Manaut

“…We analyzed the structure of the double perovskite Cs2AgBiBr6 utilizing Density Functional Theory (DFT), adding different doping concentrations of the Sb atom (Cs2AgBi1-x SbxBr6, with x = 0.0625, 0.125, 0.1875). …”
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Modulating the coordination environment of cobalt porphyrins for enhanced electrochemical nitrite reduction to ammonia by Jingwei Han, Hai Sun, Fengkun Tian, Wenwen Zhang, Zonghang Zhang, Ping She, Jun‐Sheng Qin, Heng Rao

“…In situ characterization and density functional theory calculations reveal that modulating the coordination environment alters the electron transfer mode of the cobalt active center and the charge redistribution caused by the break of the ligand field. …”
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Computational and experimental exploration of morpholine pendent 2-hydrazineyl thiazole: Insights from DFT, ADME profiling, antifungal efficacy and molecular docking analyses by Vishnu A. Adole, I.Antony Danish, J.Jebasingh Kores, J.Winfred Jebaraj, S. Janani, Suresh K. Ghotekar, Rakesh D. Amrutkar

“…This work presents an extensive computational investigation of the molecular structure and characteristics of molecule (E)-4-(4-(1-(2-(4-(4-nitrophenyl)thiazol-2-yl)hydrazineylidene)ethyl)phenyl)morpholine. Using Density Functional Theory (DFT) with the B3LYP functional and 6–311++G(d,p) basis set, the molecular structure, Frontier Molecular Orbitals (FMOs), Natural Bond Orbital (NBO) interactions, Noncovalent Interactions (NCI), and stability were investigated. …”
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Photosynthetic Pigments with Potential for a Photosynthetic Antenna: A DFT Analysis by Jesús Francisco Monzón-Bensojo, Manuel A. Flores-Hidalgo, Diana Barraza-Jiménez

“…CRDFT (chemical reactivity density functional theory) and TD-DFT (time-dependent DFT) methods were employed in ground-state and excited-state calculations, respectively. …”
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Constructing benzothiadiazole‐based donor‒acceptor covalent organic frameworks for efficient photocatalytic H2 evolution by Yanchang Huang, Bin Gao, Qihang Huang, De‐Li Ma, Hongwei Wu, Cheng Qian

“…Photocatalytic and electrochemical measurements indicate that the enhanced hydrogen evolution activity of DHU‐COF‐BB can be ascribed to the introduction of appropriate benzene moiety into the donors, which increases the charge separation efficiency and thereby suppresses the electron‒hole recombination. Density functional theory (DFT) calculations revealed that both triphenylamine and benzothiadiazole units are the main active sites for HER over the DHU‐COF‐BB. …”
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Engineering p‐Orbital States via Molecular Modules in All‐Organic Electrocatalysts toward Direct Water Oxidation by Li‐Hong Yu, Xue‐Feng Zhang, Zi‐Ming Ye, Hong‐Gang Du, Li‐Dong Wang, Ping‐Ping Xu, Yuhai Dou, Li‐Ming Cao, Chun‐Ting He

“…A variety of spectroscopic techniques and density functional theory (DFT) calculations reveal that the p‐band center of these catalysts can be shifted stepwise to optimize the oxygen intermediate adsorption and lower the reaction energy barrier. …”
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Synergistic Configuration of Binary Rhodium Single Atoms in Carbon Nanofibers for High‐Performance Alkaline Water Electrolyzer by Natarajan Logeshwaran, Gyuchan Kim, Pandiarajan Thangavel, Sun Seo Jeon, Kaliannan Thiyagarajan, Kampara Roopa Kishore, Hyunjoo Lee, Inseok Seo, Hongseok Yun, Sungho Lee, Byung‐Hyun Kim, Young Jun Lee

“…Herein, the ensemble effect of binary types of Rh single atoms (Rh‐Nx and Rh‐Ox) on TiO2‐embedded carbon nanofiber (Rh‐TiO2/CNF) is reported, which serves as potent active sites for high‐performance HER in anion exchange membrane water electrolyzer (AEMWE). Density functional theory (DFT) analyses support the experimental observations, highlighting the critical role of binary types of Rh single atoms facilitated by the TiO2 sites. …”
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Mechanism of Photocatalytic Degradation of Diclofenac in Water by a Novel Carbon Nitride by LIU Zi’ang, GAO Yifang, LIU Chao, LI Wenjun, LIU Xiaona, LI Bo, QIAN Tianwei

“…The degradation pathway of DCF is determined by the Fukui index-based density functional theory and the determination of intermediates. …”
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The promotion effect of FeS2 on Sb2S3 bioleaching and Sb speciation transformation by Xing-fu Zheng, Xing-fu Zheng, Xing-fu Zheng, Jin-lan Xia, Jin-lan Xia, Zhen-yuan Nie, Zhen-yuan Nie, Hong-peng Cao, Hong-peng Cao, Rui-Jia Hu, Yu-ting Liang, Hong-chang Liu, Hong-chang Liu

“…In this study, by combining experiments and first-principles density functional theory (DFT) calculations, the impact and related mechanisms of pyrite (FeS2) on stibnite (Sb2S3) bioleaching were studied for the first time. …”
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Turning the Surface Electronic Effect Over Core‐Shell CoS2─FexCo1‐xS2 Nanooctahedra Toward Electrochemical Water Splitting in the Alkaline Medium by Lian‐Ming Lyu, Yu‐Chung Chang, Han‐Jung Li, Pei‐En Wang, Ruei‐Hung Juang, Ming‐Yen Lu, Cheng‐Shiuan Li, Chun‐Hong Kuo

“…From the predictions by density functional theory (DFT) calculations in reaction thermodynamics, the energy barriers in OER and HER both follow the order of Fe0.9Co0.1S2(111) < Fe0.25Co0.75S2(111) < CoS2(111). …”
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Ruthenium(II) Complex with 1-Hydroxy-9,10-Anthraquinone Inhibits Cell Cycle Progression at G0/G1 and Induces Apoptosis in Melanoma Cells by Júlia S. M. Dias, Guilherme A. Ferreira-Silva, Rommel B. Viana, João H. de Araujo Neto, Javier Ellena, Rodrigo S. Corrêa, Marília I. F. Barbosa, Marisa Ionta, Antônio C. Doriguetto

“…Furthermore, density functional theory (DFT) calculations were performed. …”
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Comprehensive Structural, Chemical, and Optical Characterization of Cu₂ZnSnS₄ Films on Kapton Using the Automated Successive Ionic Layer Adsorption and Reacti... by Perla J. Vázquez-González, Martha L. Paniagua-Chávez, Lizette A. Zebadua-Chavarria, Rafael Mota-Grajales, C. A. Meza-Avendaño, Enrique Campos-González, A. Escobosa-Echavarría, Yaoqiao Hu, Aldo E. Pérez-Ramos, Manuel-Matuz, Carlos A. Hernández-Gutiérrez

“…The films exhibited p-type conductivity, as inferred from a valence band structure analysis. Density Functional Theory (DFT) calculations provided insights into the observed band gap variations, further substantiating the findings.…”
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CeO2−δ as Electron Donor in Co0.07Ce0.93O2−δ Solid Solution Boosts Alkaline Water Splitting by Gege Su, Yichao Hou, Jie Yin, Jiayi Yang, Zhenglong Li, Xin Du, Xin Zhang, Pinxian Xi, Chun‐Hua Yan

“…The in situ Raman spectra show a stable F2g peak at ≈452 cm−1 of Co0.07Ce0.93O2−δ, while the F2g peak in CeO2−δ almost disappeared during HER progress, demonstrating the charge distribution of *H adsorbed on Co0.07Ce0.93O2−δ is more stable than *H adsorbed on CeO2−δ. Density functional theory calculations reveal that Co0.07Ce0.93O2−δ solid solution increases protonation capacity and favors for formation of *H in alkaline media. …”
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Strong-weak dual interface engineered electrocatalyst for large current density hydrogen evolution reaction by Shaorou Ke, Ruiyu Mi, Xin Min, Xinyu Zhu, Congyi Wu, Xin Li, Bozhi Yang, Xiaowen Wu, Yangai Liu, Zhaohui Huang, Minghao Fang

“…Experiments and density functional theory calculations reveal that the strong Pt-anatase TiO2 interface enhances hydrogen adsorption. …”
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Eu-Substituents-Induced Modifications in the Thermoelectric Properties of the Zintl Phase Ba_1-<i>x</i>Eu<i>_x</i>Zn₂Sb₂ System by Daewon Shim, Junsu Lee, Aziz Ahmed, Ji Hee Pi, Myung-Ho Choi, Kang Min Ok, Kyu Hyoung Lee, Tae-Soo You

“…A series of density functional theory calculations were performed using a hypothetical model with the idealized compositions of Ba_0.75Eu_0.25Zn₂Sb₂, and the results were compared with the ternary parental compound BaZn₂Sb₂ to understand the influence of Eu substituents in the Ba_1-<i>x</i>Eu<i>_x</i>Zn₂Sb₂ system. …”
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