Many-body expansion based machine learning models for octahedral transition metal complexes by Ralf Meyer, Daniel B K Chu, Heather J Kulik

“…Because the new approach incorporates insights from electronic structure theory, such as ligand additivity relationships, these models exhibit systematic generalization from homoleptic to heteroleptic complexes, allowing for efficient screening of TMC search spaces.…”
Get full text

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

“…The investigation concentrated on the electronic structure of both pure and doped configurations, emphasizing the total density of states (TDOS) and the atomic orbital densities for each structure. …”
Get full text

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

“…DFT and MEP studies corroborated these findings, revealing that the electronic structure of SG-A is conducive to stable binding interactions, characterized by a narrow band gap (~0.16 units) and distinct electrostatic potential favourable for necroptosis induction. …”
Get full text

First-principles investigation on the brittleness mechanism of TiAl alloys and the effect of doping by Zewen Zhang, Qinghua Song, Yapeng Li, Kunyu Li, Jing Qin, Zhanqiang Liu

“…A comparative analysis of the mechanical properties, electronic structure, and thermodynamic properties is conducted based on the computational results. …”
Get full text

Rotation symmetry mismatch and interlayer hybridization in MoS2-black phosphorus van der Waals heterostructures by Zailan Zhang, Alberto Zobelli, Chaofeng Gao, Yingchun Cheng, Jiuxiang Zhang, Jonathan Caillaux, Lipeng Qiu, Songlin Li, Mattia Cattelan, Viktor Kandyba, Alexei Barinov, Mustapha Zaghrioui, Azzedine Bendounan, Jean-Pascal Rueff, Weiyan Qi, Luca Perfetti, Evangelos Papalazarou, Marino Marsi, Zhesheng Chen

“…In this work, we investigate the electronic structure of monolayer MoS2-black phosphorus heterojunctions with a combined experimental and theoretical approach. …”
Get full text

Novel properties of vacancy-ordered perovskite-Cs2BCl6 induced by d-orbital electrons by Siyu Zhang, Lu Wang, Yujia Guo, Jie Su, Haidong Yuan, Zhenhua Lin, Lixin Guo, Yue Hao, Jingjing Chang

“…Herein, we present a first-principles study of the structural stability, optical absorption, electronic structure, and mechanical behavior of Cs2BCl6 compounds with B-site substitutions (BGe, Sn, Pb, Cr, Mo, W, Ti, Zr, and Hf). …”
Get full text

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

“…This work offers an effective strategy for regulating electronic structure to synergistically boost the activity and stability of RuO2-based acidic OER electrocatalysts.…”
Get full text

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%. …”
Get full text

Unveiling the charge density wave mechanism in vanadium-based Bi-layered kagome metals by Yi-Chen Yang, Soohyun Cho, Tong-Rui Li, Xiang-Qi Liu, Zheng-Tai Liu, Zhi-Cheng Jiang, Jian-Yang Ding, Wei Xia, Zi-Cheng Tao, Jia-Yu Liu, Wen-Chuan Jing, Yu Huang, Yu-Ming Shi, Soonsang Huh, Takeshi Kondo, Zhe Sun, Ji-Shan Liu, Mao Ye, Yi-Lin Wang, Yan-Feng Guo, Da-Wei Shen

“…Our finding not only comprehensively maps the electronic structure of V-based bi-layer kagome metals but also provides constructive experimental evidence for the unique origin of CDW in this system.…”
Get full text

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

“…We herein coordinate Cu with six phenyl-1H-1,2,3-triazole derivatives to form stable coordination polymer catalysts with homogenized, single-site Cu active sites. Electronic structure modelling, X-ray absorption spectroscopy, and ultraviolet–visible spectroscopy show a widely tuneable Cu electronics by modulating the highest occupied molecular orbital energy of ligands. …”
Get full text

Lattice Stabilized and Emission Tunable Pure‐Bromide Quasi‐2D Perovskite for Air‐Processed Blue Light‐Emitting Diodes by Yangyang Guo, Penghui Yang, Fan Dong, Huixin Li, Jialiang Gao, Zeyi Cheng, Jiandong Wu, Yadong Xu, Hongyue Wang, Hongqiang Wang

“…The work pioneers a simple method of electronic structure engineering to tune the emission of air‐processed blue perovskite, breaking the limitations of thermodynamic stability and crystallization kinetics control of perovskite in ambient air.…”
Get full text

Enhanced solar hydrogen production via reconfigured semi-polar facet/cocatalyst heterointerfaces in GaN/Si photocathodes by Wei Chen, Danhao Wang, Weiyi Wang, Xin Liu, Yuying Liu, Chao Wang, Yang Kang, Shi Fang, Xudong Yang, Wengang Gu, Dongyang Luo, Yuanmin Luo, Zongtao Qu, Chengjie Zuo, Yi Kang, Lin Cheng, Wensheng Yan, Wei Hu, Ran Long, Jr-Hau He, Kang Liang, Sheng Liu, Yujie Xiong, Haiding Sun

“…The strongly coupled reconfigured GaN nanowire/Au heterointerface not only optimizes the electronic structure of Au nanoparticles to form abundant highly active interfacial regions, eventually realizing superior hydrogen evolution activity but also enables GaN nanowires to provide a stronger anchoring effect for Au nanoparticles, preventing the detachment of Au nanoparticles during the intense hydrogen evolution process. …”
Get full text

CONTACTLESS WAYS AND MEANS OF COMBINED PROFILOMETRY . by A. P. Markov, V. F. Gogolinsky, A. A. Azarko, A. G. Starovojtov, E. M. Patuk

“…The modern ways and technologies of combined profilometry of extended surfaces on the basis of pneumatic-optical and optical-electronic structures of informational transformations are examined.…”
Get full text

Novel Thiazole Derivatives of Medicinal Potential: Synthesis and Modeling by Nour E. A. Abdel-Sattar, Abeer M. El-Naggar, M. S. A. Abdel-Mottaleb

“…This paper reports on the synthesis of new thiazole derivatives that could be profitably exploited in medical treatment of tumors. Molecular electronic structures have been modeled within density function theory (DFT) framework. …”
Get full text

The Synthesis of π,n-Complexes of 1-Thio-1,3-dienes with Chromium Group Metals. The Inner-Sphere Hydrophosphorylation of α-Enethiones by Kuramshin A.I., Kolpakova E.V., Kuramshina E.A., Cherkasov R.A., Galkin V.I.

“…Quantum-chemical calculations reveal geometry, electron structure, and formation free energies of these complexes, as well as factors governing the coordination mode. …”
Get full text

Temperature-Dependent Generalized Planar Fault Energy and Twinnability of Mg Microalloyed with Er, Ho, Dy, Tb, and Gd: First-Principles Study by Lili Liu, Yelu He, Dingxing Liu, Xiaozhi Wu, Rui Wang

“…It is interesting to note that alloying larger atomic radius will enhance the ductility of Mg more easily and alloying smaller radius will make twinning tendency of Mg more easily. Finally, the electron structure further reveals the underlying mechanisms for the reduction of fault energies with the addition of rare earth elements.…”
Get full text

Advances in Two-Dimensional MXenes for Nitrogen Electrocatalytic Reduction to Ammonia by Lan-lan Yu, Jiang-zhou Qin, Wen-jun Zhao, Zhi-guang Zhang, Jun Ke, Bao-jun Liu

“…In this review, we firstly introduce the crystal, electronic structures of two-dimensional MXenes and summarize the synthesis methods, N2 reduction, and simulation computation, as well as have insight into the challenges of MXenes, which shed light on the development of highly efficient MXene-based electrocatalysts in the reduction of N2 to ammonia.…”
Get full text

Synthesis of Some Pyrimidine, Pyrazole, and Pyridine Derivatives and Their Reactivity Descriptors by Nour E. A. Abd El-Sattar, Eman H. K. Badawy, M. S. A. Abdel-Mottaleb

“…The target compounds were synthesized by reaction of compound (1) with urea, thiourea, malononitrile, hydrazine hydrate, and 2,4-dinitrophenyl hydrazine, respectively. Molecular electronic structures have been modeled within density functional theory framework (DFT). …”
Get full text

Optical Absorption and Electron Injection of 4-(Cyanomethyl)benzoic Acid Based Dyes: A DFT Study by Yuehua Zhang, Penghui Ren, Yuanzuo Li, Runzhou Su, Meiyu Zhao

“…Density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations were carried out to study the ground state geometries, electronic structures, and absorption spectra of 4-(cyanomethyl)benzoic acid based dyes (AG1 and AG2) used for dye-sensitized solar cells (DSSCs). …”
Get full text

Blue photoluminescence from active carboxyl adatoms on nanoporous anodic alumina films by Sam Yeon Cho, Kangmo Yeo, Jin Woo Kim, Jin Ho Kwak, Deok-Yong Cho, Jae Hyuck Jang, Sukmin Jeong, Yong Chan Choi, Sang Don Bu

“…This study investigates the blue PL and its correlation with the atomic and electronic structures of the active aluminum surface using multiple theoretical and experimental methods. …”
Get full text