Breaking linear scaling relationships in oxygen evolution via dynamic structural regulation of active sites by Zheye Zhang, Hongyan Zhao, Shibo Xi, Xiaoxu Zhao, Xiao Chi, Hong Bin Yang, Zhongxin Chen, Xiaojiang Yu, Yang-Gang Wang, Bin Liu, Peng Chen

“…Theoretical calculations and electrokinetic studies reveal that the dynamic evolution of Ni-adsorbate coordination driven by intramolecular proton transfer can effectively alter the electronic structure of the adjacent Fe active centre during the catalytic cycle. …”
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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

“…Substantial changes in the electronic structure of the nanocages upon interaction with H2S and NH3 molecules are observed, both of which were found to adsorb favourably over a broad temperature and pressure range. …”
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Time-resolved momentum microscopy with fs-XUV photons at high repetition rates with flexible energy and time resolution by Karl Jakob Schiller, Lasse Sternemann, Matija Stupar, Alan Omar, Martin Hoffmann, Jonah Elias Nitschke, Valentin Mischke, David Maximilian Janas, Stefano Ponzoni, Giovanni Zamborlini, Clara Jody Saraceno, Mirko Cinchetti

“…Abstract Time-resolved momentum microscopy is an emerging technique based on photoelectron spectroscopy for characterizing ultrafast electron dynamics and the out-of-equilibrium electronic structure of materials in the entire Brillouin zone with high efficiency. …”
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Electronic and Optical Properties of Cl-doped CH3NH3SnI3 Perovskite: A DFT Study by Laassouli Abdelmounaim, Moulaoui Lhouceine, Najim Abdelhafid, Archi Marouane, Karouchi Mohamed, Rahmani Khalid, Lachtioui Youssef, Bajjou Omar

“…Analysis of the density of states highlights the influence of Cl on the electronic structure. Furthermore, the absorption coefficient increases within the visible range, suggesting enhanced light absorption capabilities. …”
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THEORETICAL STUDIES ON THE MAGNETIC, ELECTRICAL, AND OPTICAL PROPERTIES OF LEAD-FREE FERROELECTRIC Ba(Zr\(_{0.2}\)Ti\(_{0.8}\)O\(_3\))  MATERIALS WITH MANGANESE DOPING by Tien Lam Vu, Hoang Thoan Nguyen, Huu Lam Nguyen, Ngoc Trung Nguyen, Quoc Van Duong, Duc Dung Dang

“… In this study, we conducted a density functional theory investigation of the structural, electronic, magnetic, and optical properties of manganese-doped lead-free ferroelectric Ba(Zr0.2Ti0.8)O3 (BZT) materials. The electronic structure calculations revealed that pristine BZT material behaves as a p-type semiconductor with direct and indirect bandgaps of 3.18 eV and 2.08 eV, respectively. …”
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Enhancing electrocatalytic performance of RuO2-based catalysts: mechanistic insights, strategic approaches, and recent advances by Binod Raj KC, Dhananjay Kumar, Bishnu Prasad Bastakoti

“…Most of the reviews reported based on RuO _2 materials are only focused on OER performance, but this review highlighted comprehensive ideas on different strategies like morphology design, electronic structure, electrolytes, and compositions for optimizing both electrocatalytic HER and OER functioning of RuO _2 -based electrocatalysts.…”
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Charge doping into spin minority states mediates doubling of T C in ferromagnetic CrGeTe3 by Liam Trzaska, Lei Qiao, Matthew D. Watson, Monica Ciomaga Hatnean, Igor Marković, Edgar Abarca Morales, Tommaso Antonelli, Cephise Cacho, Geetha Balakrishnan, Wei Ren, Silvia Picozzi, Phil D. C. King

“…Here, we study the evolution of the electronic structure of CrGeTe3 as a function of surface electron doping. …”
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First-principles study of the matrix alloying effect of X (X = Cr, Mo, W, V, Ti, Si) on the bonding characteristics and mechanical properties of the NbC/Fe interface by Yutong Yu, Lisheng Zhong, Enci Han, Ke Shi, Kaiyuan Hu, Chengwen Zhang, Yunhua Xu, Jianhong Peng, Xu Hu

“…To explore the influence of different alloying elements on the interfacial bonding characteristics and mechanical properties of NbC/Fe, this study investigates the influence of the alloying element X (X = Cr, Mo, W, V, Ti, Si) on the properties of the NbC/Fe surface by using first principles and analyzes the segregation behavior, work of adhesion, electronic structure, and tensile strength of the interface before and after doping with the aforementioned alloying elements. …”
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Role of solute elements in Mg-Mg2Ni hydrogen storage alloys: A first-principles calculation study by Min-Seok Yoon, Jae Hur, Seo-Hui Park, Ui-Jong Lee, Guanglong Xu, Hyung-Ki Park, Byeong-Chan Suh, Young Min Kim, Won-Seok Ko

“…Based on the revealed site preferences, the effects of various possible alloying elements on the properties of Mg2Ni-based hydrides were also examined. Electronic structure analyses were further conducted to elucidate the detailed mechanisms underlying the role of the additional solute elements.…”
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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

“…Intercalation is a promising approach for tailoring the electronic structure of epitaxial graphene on SiC. It enables the formation of otherwise unstable 2D phases of elements and allows the investigation of the interplay between the 2D materials and the substrate. …”
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Structural and Theoretical Studies of 2-amino-3-nitropyridine by N. S. Al-Hokbany, A. A. Dahya, I. Kh. Warad, N. M. Abd El-Salam, S. T. Akriche, M. Rzaiguib, U. Karamac, R. M. Mahfouzc

“…Geometrical optimization, spectroscopic analysis, electronic structure and nuclear magnetic resonance of 2-amino-3-nitropyridine (ANP) were investigated by utilizing ab-initio (MP2) and DFT(B3LYP) using 6-311++G(d,p) basis set. …”
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Sequential addition of cations increases photoluminescence quantum yield of metal nanoclusters near unity by Xue Wang, Yuan Zhong, Tingting Li, Kunyu Wang, Weinan Dong, Min Lu, Yu Zhang, Zhennan Wu, Aiwei Tang, Xue Bai

“…Abstract Photoluminescence is one of the most intriguing properties of metal nanoclusters derived from their molecular-like electronic structure, however, achieving high photoluminescence quantum yield (PLQY) of metal core-dictated fluorescence remains a formidable challenge. …”
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Folded pseudochiral Fermi surface in 4Hb-TaSe2 from band hybridization with a charge density wave by Matthew D. Watson, Andrea Tonelli, Mugerabe Zerabza, Sam Hayward, Rebecca Wilkinson, Ettore Carpene, Cephise Cacho, Valentina De Renzi, Simon Crampin, Enrico Da Como

“…The material is known to host a charge density wave (CDW) phase with star clusters in the T-layers, intercalated by metallic H-layers, but its momentum resolved electronic structure remains undetermined. Using selective area angle resolved photoemission spectroscopy on the T termination combined with ab initio calculations, we unveil a finely structured Fermi surface arising from band folding in the reconstructed Brillouin zone caused by the CDW star clusters. …”
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Thermal Methanol Synthesis from CO2 Using Cu/ZnO Catalysts: Insights from First‐Principles Calculations by Cong Xi, Yixin Nie, Hongjuan Wang, Cunku Dong, Jiuhui Han, Xi‐Wen Du

“…Specifically, the findings demonstrate how intermediate configurations and rate‐determining steps vary with changes in surface structure and reveal the role of the kink in promoting CO2 reduction to methanol through electronic structure calculation. Moreover, it is found that the predominant synthetic pathway for CH3OH from CO2 involves the reverse water gas shift and CO hydrogenation, rather than the formate route, on Cu/ZnO surfaces with kinks.…”
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Molecular structure, UV–Visible spectra and other molecular properties of (E)-2-(2-hydroxy-5-methoxybenzylidene)hydrazinecarbothioamide and its n-methyl variant by using DFT method... by K. Srishailam, L. Ravindranath, Gaddam. Ramesh, D. Praveena, Sunil kumar V, Danikonda.Suresh Kumar, S. Muthu, G.Ramana Rao

“…The primary aim of the present work is to make a theoretical evaluation of electronic structure for 2-(2-hydroxy-5-methoxybenzylidene)hydrazinecarbothioamide (HMHC) and 2-(2-hydroxy-5methoxybenzylidene)-N-methylhydrazinecarbothioamide (HMNHC). …”
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Machine learning Hubbard parameters with equivariant neural networks by Martin Uhrin, Austin Zadoks, Luca Binci, Nicola Marzari, Iurii Timrov

“…Here, we present a machine learning model based on equivariant neural networks which uses atomic occupation matrices as descriptors, directly capturing the electronic structure, local chemical environment, and oxidation states of the system at hand. …”
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In situ synthesis of Mo-doped carbon-coated NiCo2S4 nanosheet networks for supercapacitors by Kaiyu Wang, Fan Zhou, Jiangnan Chu, Wenchong Ouyang, Kun Wang, Zhengwei Wu

“…The doping of molybdenum, a transition metal with many oxidation states, significantly improved the electronic structure and stability of the electrode material. …”
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Critical quality indicators of high-performance polyetherimide (ULTEM) over the MEX 3D printing key generic control parameters: Prospects for personalized equipment in the defense... by Nectarios Vidakis, Markos Petousis, Constantine David, Nektarios K. Nasikas, Dimitrios Sagris, Nikolaos Mountakis, Mariza Spiridaki, Amalia Moutsopoulou, Emmanuel Stratakis

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Isolated Rhodium Atoms Activate Porous TiO2 for Enhanced Electrocatalytic Conversion of Nitrate to Ammonia by Zhi Liang Zhao, Shaoxuan Yang, Shensong Wang, Zhe Zhang, Liang Zhao, Qi Wang, Xinyi Zhang

“…The Rh atoms not only serve as the highly active site for electrochemical nitrate reduction reaction (NO3RR), but also activates the adjacent Ti sites through optimizating the electronic structure, thereby reducing the energy barrier of the rate‐limiting step. …”
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Memristors Based on Ni(II)‐tetraaza[14]annulene Complexes: Toward an Unconventional Resistive Switching Mechanism by Andrzej Sławek, Lulu Alluhaibi, Ewelina Kowalewska, Gisya Abdi, Tomasz Mazur, Agnieszka Podborska, Krzysztof Mech, Marianna Marciszko‐Wiąckowska, Alexey Maximenko, Konrad Szaciłowski

“…Density functional theory calculations are used to better understand the electronic structure of the studied material, as well as structural rearrangement after electron injection that may be responsible for the modulation of electric conductivity. …”
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