A new potential of sodium anthraquinone-2-sulfonate as a corrosion inhibitor for carbon steel in 0.5 M H2SO4 by Nikolay Akatyev, Roza Kenzhegalieva, Meruyet Khapiyeva, Gauhar Uzakbay, Aruzhan Talapova, Ruben Vardanyan

“…Weight loss measurements, electrochemical tests, and metal surface analysis were carried out in this study to evaluate the adsorption behavior of the compound and its influence on the corrosion rate of carbon steel in 0.5 mol dm-3 H2SO4 solution. Density functional theory DFT/B3LYP/6-311+G(d,p) and molecular dynamic simulation (MD) were applied for theoretical studies to evaluate the inhibiting effect and understand the mechanism of interaction of inhibitor molecules with Fe (110) surface. …”
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Enhanced Arsenic Removal from Aqueous Solution by Fe/Mn-C Layered Double Hydroxide Composite by Yaru Wang, Yingying Gao, Zongqiang Zhu, Lihao Zhang, Ningning Zhao, Yali Fang, Yinian Zhu, Guifeng Liu

“…Furthermore, the Density Functional Theory (DFT) calculation results proved that the adsorbent combining arsenic by T-site to produce a better adsorption effect for arsenic. …”
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Sb2S3-templated synthesis of sulfur-doped Sb-N-C with hierarchical architecture and high metal loading for H2O2 electrosynthesis by Minmin Yan, Zengxi Wei, Zhichao Gong, Bernt Johannessen, Gonglan Ye, Guanchao He, Jingjing Liu, Shuangliang Zhao, Chunyu Cui, Huilong Fei

“…Further, when evaluated with a practical flow cell, Sb-NSCF shows a high production rate of 7.46 mol gcatalyst −1 h−1 with negligible loss in activity and selectivity in a 75-h continuous electrolysis. Density functional theory calculations demonstrate that the coordination configuration and the S dopants synergistically contribute to the enhanced 2e− ORR activity and selectivity of the Sb-N4 moieties.…”
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Engineering Magnetic Heterostructures with Synergistic Regulation of Charge‐Transfer and Spin‐Ordering for Enhanced Water Oxidation by Chongyan Hao, Yang Wu, Xiaobo Zheng, Yumeng Du, Yameng Fan, Weikong Pang, Anton Tadich, Shujun Zhang, Thomas Frauenheim, Tianyi Ma, Xiaoning Li, Zhenxiang Cheng

“…Experimental results and density functional theory calculations confirmed that the magnetic heterostructure exhibits both charge transfer and spin polarization. …”
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Research on the influence of g-C3N4 microstructure changes on the efficiency of visible light photocatalytic degradation by Hong Tu, Bihong Tian, Zhichao Zhao, Renjiang Guo, Ya Wang, Shunhong Chen, Jian Wu

“…Specifically, the degradation rate constants are 11, 4, 12, and 32 times higher, respectively, compared to bulk g-C3N4. Through density functional theory calculations and investigations of the structure-function relationship, it is confirmed that the superior catalytic activity of CN-8 lies in modifying the amino position, which alters the electron cloud distribution and promotes the efficient separation of photo-generated electron-hole pairs. …”
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Benzo[1,2-b:6,5-b’]dithiophene-4,5-diamine: A New Fluorescent Probe for the High-Sensitivity and Real-Time Visual Monitoring of Phosgene by Yingzhen Zhang, Jun Xiao, Ruiying Peng, Xueliang Feng, Haimei Mao, Kunming Liu, Zhenzhong Liu, Chunxin Ma

“…Furthermore, the sensing mechanism was rigorously validated through high-resolution mass spectrometry (HRMS) and density functional theory (DFT) calculations. As a result, this fluorescent probing system for phosgene can be effectively adapted for real-time, high-sensitivity sensing and used as a test strip for visual monitoring without the need for specific equipment, which will also provide a new strategy for the fluorescent detection of other toxic materials.…”
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Efficient direct formic acid electrocatalysis enabled by rare earth-doped platinum-tellurium heterostructures by Xin Lin, Shize Geng, Xianglong Du, Feiteng Wang, Xu Zhang, Fang Xiao, Zhengyi Xiao, Yucheng Wang, Jun Cheng, Zhifeng Zheng, Xiaoqing Huang, Lingzheng Bu

“…Additionally, it achieves a normalized MEA power density of 485.9 W gPt −1, tripling that of Pt/C. Density functional theory calculations further reveal that Y doping enhances HCOO* intermediate adsorption and suppresses CO intermediate formation, thereby promoting FAOR kinetics. …”
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Bioactive Steroids with Structural Diversity from the South China Sea Soft Coral <i>Lobophytum</i> sp. and Sponge <i>Xestospongia</i> sp. by Lin-Mao Ke, Zi-Ru Zhang, Song-Wei Li, Yan-Bo Zeng, Ming-Zhi Su, Yue-Wei Guo

“…The structures of these compounds were determined by extensive spectroscopic analysis, the time-dependent density functional theory–electronic circular dichroism (TDDFT-ECD) calculation method, and comparison with the spectral data previously reported in the literature. …”
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Design and In Silico and In Vitro Evaluations of a Novel Nicotinamide Derivative as a VEGFR-2 Inhibitor by Ibrahim H. Eissa, Muhammad Abd ElGayed Bkrah, Reda G. Yousef, Hazem Elkady, Eslam B. Elkaeed, Bshra A. Alsfouk, Ibrahim M. Ibrahim, Ahmed M. Metwaly, Dalal Z. Husein

“…Utilizing the density functional theory (DFT) calculations, the three-dimensional structure of the designed compound was determined, shedding light on its stability and reactivity. …”
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Tracking Water Splitting Activity by Cocatalyst Identity in SrTiO3 by Nursaya Zhumabay, Jeremy A. Bau, Rafia Ahmad, Laurentiu Braic, Huabin Zhang, Luigi Cavallo, Magnus Rueping

“…Rh on Al‐doped SrTiO3 provides the most advantageous band tailoring as confirmed by density functional theory and is experimentally found to provide this effect by eliminating Ti3+‐related surface traps in the presence of Al dopants. …”
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3D N-heterocyclic covalent organic frameworks for urea photosynthesis from NH3 and CO2 by Ning Li, Jiale Zhang, Xiangdong Xie, Kang Wang, Dongdong Qi, Jiang Liu, Ya-Qian Lan, Jianzhuang Jiang

“…This is further confirmed by in-situ spectroscopic characterization and density functional theory calculations. This work lays a way towards sustainable photosynthesis of urea.…”
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Large‐Area Lead Monolayers under Cover: Intercalation, Doping, and Phase Transformation by Franziska Schölzel, Peter Richter, Andres David Peña Unigarro, Susanne Wolff, Holger Schwarz, Adrian Schütze, Niels Rösch, Sibylle Gemming, Thomas Seyller, Philip Schädlich

“…The low‐energy bands of Pb show good agreement with density‐functional theory calculations. A uniform Pb intercalation layer with (1 × 1) periodicity with respect to the SiC substrate is found. …”
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Design of resonant cavity-enhanced InAs/GaSb superlattice LWIR photodetector by Ruixin Gong, Lianqing Zhu, Lidan Lu, Qingsong Feng, Yang Chen, Bingfeng Liu, Yuhao Chen, Yuanbo Zhang, Shiya Zhang, Zhiying Liu

“…In this work, we have conducted a theoretical investigation into the band structure and optical properties of 14/7 monolayers (ML) InAs/GaSb superlattices (SLs), employing density functional theory. Our findings indicate that the energy gap of these SLs is determined to be 0.111 eV through energy band structure analysis using the Heyd–Scuseria–Ernzerhof method. …”
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Understanding the synergistic interaction between a 1,3,4-thiadiazole derivative and amphotericin B using spectroscopic and theoretical studies by Lidia Ślusarczyk, Klaudia Rząd, Grzegorz Niedzielski, Mikołaj Gurba, Jose Chavez, Luca Ceresa, Joe Kimball, Ignacy Gryczyński, Zygmunt Gryczyński, Mariusz Gagoś, James Hooper, Arkadiusz Matwijczuk

“…Analyses based on the density functional tight-binding and time-dependent density functional theory confirmed that molecular interactions between “small” molecules and AmB lead to a significant increase in the clinical efficacy of the antibiotic.…”
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Luminescent Iridium–Terpyridine Complexes with Various Bis-Cyclometalated Ligands by Ko Ikeda, Natsumi Yano, Makoto Handa, Yusuke Kataoka

“…Of interest, the photophysical properties of <b>1</b>–<b>4</b> are strongly influenced by the <i>C^N</i> ligands; <b>1</b> shows a luminescence band at 572 nm, with a short lifetime (τ) value of 80 nsec and a lower absolute luminescence quantum yield (Φ) of 3.72%, whereas <b>3</b> exhibits an intense luminescence band at 588 nm with a long τ value of 1965 nsec and a moderate Φ value of 9.57%. The density functional theory calculations revealed that the luminescence originates from the triplet metal–ligand to ligand charge transfer (³MLL′CT) excited state.…”
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Exploring advanced nanostructures and functional materials for efficient hydrogen storage: a theoretical investigation on mechanisms, adsorption process, and future directions by Gourhari Jana, Pratim Kumar Chattaraj

“…This review article investigates advanced nanostructured materials for hydrogen storage, including metal acetylide and cyanide complexes, B,N-doped γ-graphyne nanotubes (γ-GNT), lithium-phosphide double helices, and Ni-decorated carbon-based clusters. Density Functional Theory (DFT) based computations are used to analyze binding energies, thermodynamic stability, and adsorption mechanisms. …”
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Experimental and DFT studies on the green synthesis of 2-amino-4H-chromenes using a recyclable GOQDs-NS-doped catalyst by Parvin Beigiazaraghbelagh, Shahnaz Rostamizadeh, Ahmad Poursattar Marjani, Aidin Bahrami, Arezu Ghiasvand, Zahra Arabi

“…In addition, the study integrates experimental and theoretical analyses, including density functional theory (DFT) calculations, to investigate the electronic properties of the synthesized compounds. …”
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Novel Insights into Surface Energies and Enhanced Gas-Sensing Capabilities of ZnGa₂O₄(111) via Ab Initio Studies by Cheng-Lung Yu, Yan-Cheng Lin, Sheng-Yuan Jhang, Jine-Du Fu, Yi-Chen Chen, Po-Liang Liu

“…This study investigates the surface energies and work function changes in ZnGa₂O₄(111) surfaces with different atomic terminations using ab initio density functional theory. It explores the interactions of gas molecules such as NO, NO₂, and CH₃COCH₃ with Ga-terminated, O-terminated, and Ga-Zn-O-terminated surfaces. …”
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Insights into bacterial cellulose for adsorption and sustained-release mechanism of flavors by Jingyi Hu, Longfei Wang, Menglan Xiao, Weihua Chen, Meng Zhou, Yihan Hu, Yujie Zhang, Miao Lai, Aimin He, Mingqin Zhao

“…Temperature responsiveness indicated the release of citral was controlled by internal diffusion. Density functional theory (DFT) calculations indicated the interactions between BC and citral was mainly composed of van der Waals forces and hydrogen bonds. …”
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Prediction of Pt, Ir, Ru, and Rh complexes light absorption in the therapeutic window for phototherapy using machine learning by V. Vigna, T. F. G. G. Cova, A. A. C. C. Pais, E. Sicilia

“…Traditional prediction methods for these light absorption properties, including Time-Dependent Density Functional Theory (TDDFT), are often computationally intensive and time-consuming. …”
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