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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Targeting necroptosis in MCF-7 breast cancer cells: In Silico insights into 8,12-dimethoxysanguinarine from Eomecon Chionantha through molecular docking, dynamics, DFT, and MEP stu... by Maram B Alhawarri, Mohammad G Al-Thiabat, Amit Dubey, Aisha Tufail, Katreen Banisalman, Ghazi A Al Jabal, Eman Alkasasbeh, Esra'a Ibrahim Al-Trad, Bilal Harieth Alrimawi

“…This study presents the first computational exploration of SG-A interactions with key necroptotic proteins-RIPK1, RIPK3, and MLKL-through molecular docking, molecular dynamics (MD), density functional theory (DFT), and molecular electrostatic potential (MEP) analyses. …”
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Comparison of new secondgeneration H1 receptor blockers with some molecules; a study involving DFT, molecular docking, ADMET, biological target and activity by Velid Unsal, Erkan Oner, Reşit Yıldız, Başak Doğru Mert

“…In this study, pharmacological activities of FDA-approved second generation H1 antihistamines (Levocetirizine, desloratadine and fexofenadine) and molecules such as CAPE, Melatonin, Curcumin, Vitamin C, ADMET (Absorption, Distribution, Metabolism, Excretion, Toxicity) profiles, density functional theory (DFT), molecular docking, biological targets and activities were compared by calculating. …”
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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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Three-component diels-alder reaction through palladium carbene migratory insertion enabled dearomative C(sp3)-H bond activation by Yiman Mi, Shuoyue Liu, Lingfei Hu, Yihua Wang, Renhui Luo, Yinghua Yu, Zhiyang Zhang, Shan Yuan, Gang Lu, Xueliang Huang

“…Deuterium labeling experiments and density functional theory calculations support a pathway through reversible C(sp3)-H activation to generate heterocyclic o-QDMs.…”
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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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Tailoring the electron redistribution of RuO2 by constructing a Ru-O-La asymmetric configuration for efficient acidic oxygen evolution by Cong-Hui Li, Cheng-Zong Yuan, Xiaolei Huang, Hongrui Zhao, Fuling Wu, Lei Xin, Xiaomeng Zhang, Shufeng Ye, Yunfa Chen

“…Experiments and density functional theory calculations jointly reveal that the Ru-O-La asymmetric configuration could trigger electron redistribution in RuO2. …”
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Hydrogen production by the water-gas shift reaction: A comprehensive review on catalysts, kinetics, and reaction mechanism by Leila Dehimi, Oualid Alioui, Yacine Benguerba, Krishna Kumar Yadav, Javed Khan Bhutto, Ahmed M. Fallatah, Tanuj Shukla, Maha Awjan Alreshidi, Marco Balsamo, Michael Badawi, Alessandro Erto

“…The contribution of computational methods such as Density Functional Theory (DFT) to developing WGS catalysts is also explored. …”
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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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Phase transitions, Dirac and Weyl semimetal states in Mn1−x Ge x Bi2Te4 by A. M. Shikin, N. L. Zaitsev, T. P. Estyunina, D. A. Estyunin, A. G. Rybkin, D. A. Glazkova, I. I. Klimovskikh, A. V. Eryzhenkov, K. A. Kokh, V. A. Golyashov, O. E. Tereshchenko, S. Ideta, Y. Miyai, Y. Kumar, T. Iwata, T. Kosa, K. Kuroda, K. Shimada, A. V. Tarasov

“…Abstract Using angle-resolved photoemission spectroscopy (ARPES) and density functional theory (DFT), an experimental and theoretical study of changes in the electronic structure (dispersion dependencies) and corresponding modification of the energy band gap at the Dirac point (DP) for topological insulator (TI) $$\textrm{Mn}_{1-x} \textrm{Ge}_x \textrm{Bi}_2 \textrm{Te}_4$$ have been carried out with gradual replacement of magnetic Mn atoms by non-magnetic Ge atoms when concentration of the latter was varied from 10% to 75%. …”
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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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Ligand-tuning copper in coordination polymers for efficient electrochemical C–C coupling by Yu Yang, Cheng Zhang, Chengyi Zhang, Yaohui Shi, Jun Li, Bernt Johannessen, Yongxiang Liang, Shuzhen Zhang, Qiang Song, Haowei Zhang, Jialei Huang, Jingwen Ke, Lei Zhang, Qingqing Song, Jianrong Zeng, Ying Zhang, Zhigang Geng, Pu-Sheng Wang, Ziyun Wang, Jie Zeng, Fengwang Li

“…Using CO diffuse reflectance Fourier transform infrared spectroscopy, in-situ Raman spectroscopy, and density functional theory calculations, we find that the binding strength of *CO intermediate is positively correlated to highest occupied molecular orbital energies of the ligands. …”
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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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DFT study of co-doping effects on the electronic, optical, transport, and thermodynamic properties of (5,5) SWCNTs for photovoltaic and photonic applications by I.A. Tabet Djeudi, G.W. Ejuh, P.F. Bissi Nyandou, Oumaima Douass, A. Teyou Ngoupo, C.C. Fonkem, Y. Tadjouteu Assatse, R.A. Yossa Kamsi, J.M.B. Ndjaka, Bilel Mehnen

“…This study employed density functional theory (DFT) to explore the co-doping effects of single-walled carbon nanotubes (SWCNTs) with boron, aluminum, and gallium. …”
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