Effect of P doped bimetallic FeCo catalysts on carbon matrix for oxygen reduction in alkaline media by Yuqi Ma, Hyo-Jin Ahn

“…These function enhancements occurred because of the electronic coupling between the metal and phosphorus, which altered the electron distribution at the metal center and optimized its electronic structure, thereby improving catalytic activity and stability. …”
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Entropy engineering activation of UiO-66 for boosting catalytic transfer hydrogenation by Mingwei Ma, Enpeng Chen, Huijuan Yue, Ge Tian, Shouhua Feng

“…Systematic investigation manifests that the special electronic structure of HE-UiO-66 enhances the interaction and bonding with substrate molecules and reduces the energy barrier of the hydrogen transfer process. …”
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Surface State Treatment of Carbon Dots Using Sulphur Dioxide Isotherm by L. Natrayan, Dhinakaran Veeman, Pravin P. Patil, V. Swamy Nadh, P. Balamurugan, Muse Degefe Chewaka

“…The Π-collaborative network of the electronic structure contains many quantization levels which help the carbon dots to produce different wavelengths adapting to different applications. …”
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Photocatalytical Properties and Theoretical Analysis of N, Cd-Codoped TiO2 Synthesized by Thermal Decomposition Method by Hongtao Gao, Bing Lu, Fangfang Liu, Yuanyuan Liu, Xian Zhao

“…The effect of the incorporation of N and Cd on electronic structure and optical properties of TiO2 was studied by first-principle calculations on the basis of density functional theory (DFT). …”
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Modification of porous silicon using pulsed ion beam of nanosecond duration by S. N. Povoroznyuk, V. E. Roslikov

“…The effect of a pulsed ion beam of nanosecond duration on the morphology, chemical composition, and electronic structure of porous silicon is studied. The gas sensitivity of the initial and irradiated samples is studied under exposure to NO2 and degassing in air. …”
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Attosecond metrology of vacuum-ultraviolet high-order harmonics generated in semiconductors via laser-dressed photoionization of alkali metals by Arjun Nayak, Debobrata Rajak, Balázs Farkas, Camilio Granados, Philipp Stammer, Javier Rivera-Dean, Theocharis Lamprou, Katalin Varju, Yann Mairesse, Marcelo F. Ciappina, Maciej Lewenstein, Paraskevas Tzallas

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Comprehensive Assessment of Biomolecular Interactions of Morpholine-Based Mixed Ligand Cu(II) and Zn(II) Complexes of 2,2′-Bipyridine as Potential Anticancer and SARS-CoV-2 Agents:... by Karunganathan Sakthikumar, Rui Werner Maçedo Krause, Bienfait Kabuyaya Isamura

“…Density FunctionalTheory (DFT) and molecular docking calculations were relied on to unveil the electronic structure, reactivity, and interacting capability of all substances with DNA, BSA, and SARS-CoV-2 main protease (Mpro). …”
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An autoencoder for compressing angle-resolved photoemission spectroscopy data by Steinn Ýmir Ágústsson, Mohammad Ahsanul Haque, Thi Tam Truong, Marco Bianchi, Nikita Klyuchnikov, Davide Mottin, Panagiotis Karras, Philip Hofmann

“…Angle-resolved photoemission spectroscopy (ARPES) is a powerful experimental technique to determine the electronic structure of solids. Advances in light sources for ARPES experiments are currently leading to a vast increase of data acquisition rates and data quantity. …”
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Investigations on the synthesis and characterization of silver-doped MoO3 thin films for photocatalytic applications by Olfa Kamoun, Anis Akkari, Badriyah Alhalaili, Ruxandra Vidu, Najoua Turki-Kamoun

“…Band gap energy narrowed from 3.07 eV (undoped) to 2.94 eV (2% Ag-doped), indicating electronic structure changes. Impedance spectroscopy revealed superior electrical properties at 4% Ag doping, enhancing charge transport. …”
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THE EFFECT OF CRITICAL ELECTRIC FIELDS ON THE ELECTRONIC DISTRIBUTION OF BILAYER ARMCHAIR GRAPHENE NANORIBBONS by Lam Thuy Duong Nguyen, Thi Kim Quyen Nguyen, Nguyen Huu Hanh Pham, Dang Khoa Le, Van Chinh Ngo, Thi Kim Loan Phan, Anh Huy Huynh, Thanh Tra Vu

“…These results contribute to an overall picture of the physics model and electronic structure of BL-AGNRs under stimuli, which can be a pathway to real applications in the future, particularly for electronic devices.…”
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Probing DCV5T-Me for Organic Photovoltaics: A Comprehensive DFT and NEGF Study by Souraya Goumri-Said, Rachida Rahmani, Abdelkader Chouaih, Mohammed Benali Kanoun

“…The optimized geometry demonstrates a stable donor-acceptor structure with well-aligned molecular orbitals conducive to charge transfer. Electronic structure calculations reveal a HOMO-LUMO energy gap of ∼1.89 eV, aligning with strong absorption in the visible and near-infrared regions, with a maximum absorption wavelength around 650 nm. …”
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Theoretical Study of C2H5 + NCO Reaction: Mechanism and Kinetics by Nan-Nan Wu, Shun-li OuYang, Liang Li

“…Theoretical investigations are performed on mechanism and kinetics of the reactions of ethyl radical C2H5 with NCO radical. The electronic structure information of the PES is obtained at the B3LYP/6-311++G(d,p) level of theory, and the single-point energies are refined by the CCSD(T)/6-311+G(3df,2p) level of theory. …”
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The NaBH4 Reduction and pH Effects on the Optical Property of Bismuth Vanadate by Riapanitra Anung, Julian Haryanto Michael, Setyaningtyas Tien, Riyani Kapti, Nur Handayani Santi

“…Furthermore, modulating pH during synthesis allowed tuning of the electronic structure and surface states of BiVO₄, which significantly impacts the photocatalytic efficiency. …”
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Unveiling polyoxometalate redox properties at the nanoscale by Volatron, Florence, Izzet, Guillaume, Vuillaume, Dominique,  Proust, Anna

“…We have been investigating electron transport properties across POM-based molecular nanojunctions to establish relationships among the POM molecular structure, the electronic structure, and the properties of POM devices (e.g., conductance, switching). …”
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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

“…The projected density of states (PDOS) of the LFP closely matches with experimental reports of the electronic structure of the material, where the Fe 3 d states form tight bands above the O 2 p band. …”
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Multiferroic and Optical Properties of La0.05Li0.85NbO3 and LiNbO3 Nanocrystals by Carlos A. Díaz-Moreno, Jorge A. López, Yu Ding, A. Hurtado Macias, Chunqiang Li, Ryan B. Wicker

“…The study of surfaces is the key of many important nanotechnological applications due to the understanding of phase transitions, electronic structure, and chemical bonding. In later years, exotic phenomena that jointly involve the magnetic and electrical conductivity properties have been discovered in oxides that contain magnetic ions. …”
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Nano-Azo Ligand and Its Superhydrophobic Complexes: Synthesis, Characterization, DFT, Contact Angle, Molecular Docking, and Antimicrobial Studies by Gehad G. Mohamed, Walaa H. Mahmoud, Ahmed M. Refaat

“…The molecular and electronic structure of H2L and [Cd(H2L)Cl2].H2O were optimized theoretically, and the quantum chemical parameters were calculated. …”
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Enhanced optical properties of chitosan polymer doped with orange peel dye investigated via UV–Vis and FTIR analysis by Dyari M. Mamand, Dana S. Muhammad, Shujahadeen B. Aziz, Peshawa O. Hama, Bandar A. Al-Asbahi, Abdullah A. A. Ahmed, Jamal Hassan

“…UV–Visible spectroscopy indicated a reduction in the optical band gap from 5.11 eV in pure CS to 2.93 eV and 2.84 eV with increasing OPD concentrations, reflecting alterations in the electronic structure and enhanced sub-bandgap states. The refractive index improved from 1.31 in pure CS to 1.54 and 1.62 in the doped electrolytes, attributed to increased optical density and light-harvesting capability. …”
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Solar Photocatalytic Degradation of Bisphenol A on Immobilized ZnO or TiO2 by Andreas Zacharakis, Efthalia Chatzisymeon, Vassilios Binas, Zacharias Frontistis, Danae Venieri, Dionissios Mantzavinos

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Electrocatalytic and Photocatalytic N₂ Fixation Using Carbon Catalysts by Changchun Xu, Hongli Su, Shuaifei Zhao, Azadeh Nilghaz, Kunning Tang, Luxiang Ma, Zhuo Zou

“…Recently, carbon-based materials have made significant progress due to their tunable electronic structure and ease of defect formation. These properties significantly enhance electrocatalytic and photocatalytic nitrogen reduction reaction (NRR) activity. …”
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