First‐Principles Study of Twin Boundaries and Stacking Faults in β‐Ga2O3 by Mengen Wang, Sai Mu, James S. Speck, Chris G. Van de Walle

“…Abstract This study uses density functional theory calculations to explore the energetics and electronic structures of planar defects in monoclinic β‐Ga2O3, including twin boundaries (TBs) and stacking faults (SFs). …”
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Photoinduced hidden monoclinic metallic phase of VO2 driven by local nucleation by Feng-Wu Guo, Wen-Hao Liu, Zhi Wang, Shu-Shen Li, Lin-Wang Wang, Jun-Wei Luo

“…Here we employ the real-time time-dependent density functional theory to track the dynamic evolution of atomic and electronic structures in photoexcited VO2, revealing the emergence of a long-lived monoclinic metal phase under low electronic excitation. …”
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Spontaneous curvature in two-dimensional van der Waals heterostructures by Yuxiang Gao, Fenglin Deng, Ri He, Zhicheng Zhong

“…Yet interfaces in heterostructures inevitably break bulk symmetry and structural continuity, resulting in delicate atomic rearrangements and novel electronic structures. In this paper, we predict that 2D interfaces undergo “spontaneous curvature”, which means when two flat 2D layers approach each other, they inevitably experience out-of-plane curvature. …”
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Cyanidin-Based Novel Organic Sensitizer for Efficient Dye-Sensitized Solar Cells: DFT/TDDFT Study by Kalpana Galappaththi, Andery Lim, Piyasiri Ekanayake, Mohammad Iskandar Petra

“…The molecular geometries, electronic structures, absorption spectra, and electron injections of the newly designed organic sensitizer were investigated in this work through density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations using the Gaussian’09W software package. …”
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Transient pulsed discharge preparation of graphene aerogel supports asymmetric Cu cluster catalysts promote CO2 electroreduction by Kaiyuan Liu, Hao Shen, Zhiyi Sun, Qiang Zhou, Guoqiang Liu, Zhongti Sun, Wenxing Chen, Xin Gao, Pengwan Chen

“…The catalysts exhibit asymmetrical atomic and electronic structures due to lattice distortion and oxygen doping of copper clusters. …”
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Theoretical Study of the Adsorption of 2-Propanol onto Silica Surfaces on the Basis of and Density Functional Calculations by Mariam R. Abdallah, Muhammad A. Hasan, Mohamed I. Zaki

“…The Hartree–Fock (HF) and Density Functional Theory (DFT) approaches, employing a 6–31G(d) basis set, were used to calculate the geometries, electronic structures, vibrational frequencies and adsorption energies of the adsorption complexes formed. …”
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Structural, Elastic, and Electronic Properties of Antiperovskite Chromium-Based Carbides ACCr3 (A = Al and Ga) by D. F. Shao, W. J. Lu, S. Lin, P. Tong, Y. P. Sun

“…From the analysis of the electronic structures, it was found that there are electron and hole bands that cross the Fermi level for AlCCr3 and GaCCr3, indicating multiple-band natures. …”
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Incorporating edge convolution and correlative self-attention into graph neural network for material properties prediction by Zexi Yang, Qi Yu, Yapeng Zhan, Jiying Liu

“…Numerical experiments predicting the electronic structural properties of metal–organic frameworks show that the developed model achieves state-of-the-art performance. …”
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Sensitive dependence of pairing symmetry on Ni-e g crystal field splitting in the nickelate superconductor La3Ni2O7 by Chengliang Xia, Hongquan Liu, Shengjie Zhou, Hanghui Chen

“…Our work highlights the sensitive dependence of pairing symmetry on low-energy electronic structures in multi-orbital superconductors, which calls for care in the downfolding procedure when one calculates their pairing symmetry.…”
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Molecular study and analysis of organic compounds for high-performance solar cell applications by El Mhamedi Imane, El Malki Zakaria

“…Quantum simulation via DFT/TD-DFT has enabled us to assess their fundamental electronic structures, boundary energy levels and optical absorption properties.Using AMPS1D software, we carried out an in-depth analysis of the photovoltaic properties of six compounds associated with the PCBM acceptor. …”
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Facile Fabrication of SrTiO3@MoS2 Composite Nanofibers for Excellent Photodetector Application by Jinghong Li, Lun Zhang, Di Wang, Ran Wang, Xiujuan Liu, Jingxin Zhou

“…Therefore, the special structure of V-MoS2 has drawn a lot of interest, which can not only reduce the size of MoS2 nanosheets but also improve the valence electron structure of the materials. In this work, SrTiO3@MoS2 composite nanofibers were synthesized by the simple electrospinning and hydrothermal method, and it was applied as a novel material for photodetector. …”
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A comprehensive study on the electronic, optical, and light harvesting examination of mixed cation 2-Br-PEAI/FAPbI3 perovskite solar cells through first principles calculations and... by Mohammed Benali Kanoun, Adil Alshoaibi, Mousaab Belarbi, Souraya Goumri-Said

“…In this study, we explore the electronic structures, optical characteristics, and solar cell performance of the mixed 2-Br-PEAI/FAPbI3 perovskite surface using first-principles calculations and modeling simulation. …”
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Advancing the utilization of 2D materials for electrocatalytic seawater splitting by Shemsu Ligani Fereja, Andleeb Mehmood, Qianqian Ji, Waseem Raza, Ahmed Hussen, Jie Hu, Shuo Zhai, Xingke Cai

“…To overcome these challenges, researchers have turned to two‐dimensional (2D) materials, which possess large specific surface areas and can easily be engineered to have desirable electronic structures, making them promising candidates for high‐performance electrocatalysis in various reactions. …”
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First principle investigation of Cr doping effect on the stability of NiFe2O4 by Tianhao Rui, Yulin Lan, Congyi Li, Haibin Zhang, Xiaojing Liu

“…In this work, density functional theory was utilized to compute the effect of Cr doping on electronic structures of NiFe2O4. The calculation results suggested that the effect of Cr impurity on NiFe2O4 structural stability is site-dependent and provides theoretical evidence that explains the experimental observation of suppressed NiFe2O4-rich CRUD growth on Cr-coated nuclear fuel. …”
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Expanding the frontiers of electrocatalysis: advanced theoretical methods for water splitting by Seong Chan Cho, Jun Ho Seok, Hung Ngo Manh, Jae Hun Seol, Chi Ho Lee, Sang Uck Lee

“…In addition, we discuss scaling relationships that exist between binding energies and electronic structures through the use of charge-density analysis and d-band theory. …”
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Management of Respiratory Syncytial Virus Bronchiolitis: 2015 Survey of Members of the European Society for Paediatric Infectious Diseases by Elliott J. Carande, Andrew J. Pollard, Simon B. Drysdale

“…The aim of the current study was to carry out a similar survey 20 years later to assess how the management had changed. An electronic, structured, English language survey, based on the United Kingdom National Institute for Health and Care Excellence (NICE) bronchiolitis draft guideline, was sent to ESPID members in March 2015. …”
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Research advances of metal fluoride for energy conversion and storage by Runlin Zhang, Zijin Xu, Zeyu Hao, Zeshuo Meng, Xiufeng Hao, Hongwei Tian

“…Among these materials, metal fluorides have attracted significant attention due to their ionic metal–fluorine bonds and tunable electronic structures, attributed to the highest electronegativity of fluorine in their chemical composition. …”
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Densely populated macrocyclic dicobalt sites in ladder polymers for low-overpotential oxygen reduction catalysis by Zhen Zhang, Zhenyu Xing, Xianglin Luo, Chong Cheng, Xikui Liu

“…This work provides a platform for designing efficient dual-atom catalysts with well-defined coordination and electronic structures in energy conversion technologies.…”
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Tribological manufacturing of ZDDP tribofilms functionalised by graphene nanoplatelets by S Duston, R A Oliver, K J Kubiak, Y Wang, C Wang, A Morina

“…Despite limited deposition precision in terms of homogeneity and distribution of the tribofilms, this work provides a step towards the use of 3D TNP for the manufacture of electronic structures on the nanoscale by proving that tribofilms can be functionalised by the addition of particle additives.…”
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EM Database v1.0: A benchmark informatics platform for data-driven discovery of energetic materials by Xin Huang, Wen Qian, Jian Liu, Jun-hong Zhou, Chao-yang Zhang

“…These data include geometrical conformation, electronic structures, and predicted properties (i.e., crystal density, enthalpy of sublimation, molar heat of formation, detonation pressure, detonation velocity, detonation heat, and detonation volume) obtained using models of quantitative structure-property relationships. …”
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