Works matching DE "ELECTRONIC structure"

Results: 5000

Exploring the electronic structure of tetrathienylethene derivatives for OLED applications: A theoretical study.

Published in:

Vietnam Journal of Chemistry, 2024, v. 62, n. 6, p. 819, doi. 10.1002/vjch.202300145

By:

Dung, Tran Ngoc;
Van Trang, Nguyen;
Van Hue, Nguyen;
Chi, Le Khac Phuong;
Tung, Dang Thanh;
Chung, Tran Thi Le;
Dat, Ta Quang;
Hien, Nguyen;
Hue, Nguyen Thi Minh

Publication type:

Article

Unveiling geometric and electronic structures of NbSi4−/0 clusters and electron detachments of the anionic cluster: A quantum chemical investigation.

Published in:

Vietnam Journal of Chemistry, 2024, v. 62, n. 2, p. 261, doi. 10.1002/vjch.202300355

By:

Tran, Van Tan

Publication type:

Article

Uncovering multiscale structure-property correlations via active learning in scanning tunneling microscopy.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01642-1

By:

Narasimha, Ganesh;
Kong, Dejia;
Regmi, Paras;
Jin, Rongying;
Gai, Zheng;
Vasudevan, Rama;
Ziatdinov, Maxim

Publication type:

Article

Structuring Electronic Brainstorming Tasks to Improve Group Creativity: How Structuring Serially Can Benefit Idea Elaboration.

Published in:

Journal of Creative Behavior, 2025, v. 59, n. 2, p. 1, doi. 10.1002/jocb.70023

By:

Van Eeckhout, Baptiste;
Michinov, Nicolas;
Le Rudulier, Karine

Publication type:

Article

Spin-configuration of emission states in zero-dimensional metal halides.

Published in:

National Science Review, 2025, v. 12, n. 5, p. 1, doi. 10.1093/nsr/nwae180

By:

Kuang, Zhiyuan;
Huang, Xinyu;
Wang, Xing;
Wang, Chengcheng;
Wang, Xinrui;
Huang, Wei;
Peng, Qiming;
Wang, Jianpu

Publication type:

Article

First-principles calculations of superconductivity in Li-decorated WSH monolayer.

Published in:

European Physical Journal B: Condensed Matter, 2025, v. 98, n. 5, p. 1, doi. 10.1140/epjb/s10051-025-00951-0

By:

Chen, Jia-Ying;
Fu, Si-Lie;
Wang, Chun-An;
Chen, Yu-Lin;
Wang, Jing-Hua;
Deng, Rong-Rong;
Xie, Ya-Peng;
Gao, Xue-Lian;
Wu, Xian-Qiu

Publication type:

Article

Revealing electronic correlations in YNi2B2C using photoemission spectroscopy.

Published in:

Communications Physics, 2025, v. 8, n. 1, p. 1, doi. 10.1038/s42005-025-02180-4

By:

Pulkkinen, Aki;
Kremer, Geoffroy;
Strocov, Vladimir N.;
Weber, Frank;
Minár, Ján;
Monney, Claude

Publication type:

Article

Novel bi-elemental "nitrogen-rich" zinc compound—macrocyclic complex with dodecaazacyclododecatetraene-1,4,7,10: design using various versions of density functional theory.

Published in:

Journal of Coordination Chemistry, 2025, v. 78, n. 11, p. 1272, doi. 10.1080/00958972.2025.2495058

By:

Mikhailov, Oleg V.;
Chachkov, Denis V.

Publication type:

Article

Modulating Active Hydrogen Supply and O2 Adsorption: Sulfur Vacancy Matters for Boosting H2O2 Photosynthesis Performance.

Published in:

Angewandte Chemie, 2025, v. 137, n. 25, p. 1, doi. 10.1002/ange.202505046

By:

Xi, Yamin;
Zhang, Chaoqi;
Tu, Wenjing;
Guo, Yuntian;
Bao, Tong;
Zou, Yingying;
Liu, Chao;
Yu, Chengzhong

Publication type:

Article

Hydrogen‐Bonded Framework With Low‐Density Hexagonal Network Structure Formed by Diethynylterphenyl‐Bridged Macrocyclic Hexacarboxylic Acid.

Published in:

Asian Journal of Organic Chemistry, 2025, v. 14, n. 6, p. 1, doi. 10.1002/ajoc.202500288

By:

Kanetada, Yuzuru;
Oketani, Ryusei;
Sasaki, Toshiyuki;
Ichiyanagi, Kouhei;
Hisaki, Ichiro

Publication type:

Article

Bridging deep learning force fields and electronic structures with a physics-informed approach.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01668-5

By:

Qi, Yubo;
Gong, Weiyi;
Yan, Qimin

Publication type:

Article

Interesting Aromaticity of Franck–Condon Excited States of Cyclo[16]Carbon.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 33, p. 1, doi. 10.1002/chem.202404138

By:

Wu, Yang;
Xu, Jingbo;
Yan, Xiufen;
Zhao, Mengdi;
Liu, Zeyu;
Lu, Tian

Publication type:

Article

A machine learning approach to predict tight-binding parameters for point defects via the projected density of states.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01634-1

By:

Fried, Henry Phillip;
Barragan-Yani, Daniel;
Libisch, Florian;
Wirtz, Ludger

Publication type:

Article

Hydrogen Bonding and Proton Transfer Processes during the Electrochemical Reduction of Nitrosobenzene in Acetonitrile.

Published in:

ChemElectroChem, 2025, v. 12, n. 12, p. 1, doi. 10.1002/celc.202500029

By:

Palacios‐Ramírez, Jesús I.;
Hernández, Luis F.;
Pérez‐González, Adriana;
Galano, Annia;
González, Felipe J.

Publication type:

Article

The Effects of the Interstitial Cai on the Electronic Structure and Laser Damage for KDP Crystals: A First‐Principles Study.

Published in:

Crystal Research & Technology, 2025, v. 60, n. 6, p. 1, doi. 10.1002/crat.202400243

By:

Zhao, Longfeng;
Hong, Wei;
Liu, Tingyu;
Hu, Hao;
Zhu, Jiachen

Publication type:

Article

Electronic Correlations in Altermagnet MnTe in Hexagonal Crystal Structure.

Published in:

Materials (1996-1944), 2025, v. 18, n. 11, p. 2637, doi. 10.3390/ma18112637

By:

Chernov, Evgenii D.;
Lukoyanov, Alexey V.

Publication type:

Article

Exploration of Sp-Sp 2 Carbon Networks: Advances in Graphyne Research and Its Role in Next-Generation Technologies.

Published in:

International Journal of Molecular Sciences, 2025, v. 26, n. 11, p. 5140, doi. 10.3390/ijms26115140

By:

Ali, Muhammad Danish;
Starczewska, Anna;
Das, Tushar Kanti;
Jesionek, Marcin

Publication type:

Article

An Ab Initio Electronic Structure Investigation of the Ground and Excited States of ScH + , YH + , and LaH +.

Published in:

Molecules, 2025, v. 30, n. 11, p. 2435, doi. 10.3390/molecules30112435

By:

Ariyarathna, Isuru R.

Publication type:

Article

Correlation of Structure and Electrocatalytic Performance of Bulk Oxides for Water Electrolysis.

Published in:

Molecules, 2025, v. 30, n. 11, p. 2391, doi. 10.3390/molecules30112391

By:

Zhu, Chuanhui;
Zhao, Changming;
Tian, Hao;
Tong, Shuk-Yin

Publication type:

Article

First-Principles Study of Rh Segregation in the Au–Rh(111) Alloy with Adsorbed NO, CO, or O 2.

Published in:

Molecules, 2025, v. 30, n. 11, p. 2389, doi. 10.3390/molecules30112389

By:

Wen, Yufeng;
Yu, Yanlin;
Gu, Huaizhang;
Kang, Yuexin;
Zhao, Guoqi;
Li, Yuanxun;
Huang, Qiuling

Publication type:

Article

Exploring the Influence of Chalcogens on Metalloporphyrins: A DFT Study.

Published in:

Molecules, 2025, v. 30, n. 11, p. 2254, doi. 10.3390/molecules30112254

By:

Bashir, Beenish;
Clayborne, Andre Z.

Publication type:

Article

Engineering the Morphology and Electronic Structure of NiCo2O4 to Boost the Electrocatalytic Oxidation of 5‐Hydroxymethylfurfural.

Published in:

ChemSusChem, 2025, v. 18, n. 9, p. 1, doi. 10.1002/cssc.202402605

By:

Li, Kewang;
Lu, Huiying;
Shi, Huijie

Publication type:

Article

Nitrate Electroreduction to Ammonia Over Copper‐based Catalysts.

Published in:

ChemSusChem, 2025, v. 18, n. 9, p. 1, doi. 10.1002/cssc.202402331

By:

Hou, Tailei;
Shan, Tianshang;
Rong, Hongpan;
Zhang, Jiatao

Publication type:

Article

First-Principles Calculation of Electronic Structure and Optical Properties of F-Doped Diamond.

Published in:

Journal of Electronic Materials, 2025, v. 54, n. 7, p. 5610, doi. 10.1007/s11664-025-12033-z

By:

Yin, Jianbo;
Zhang, Wenjing

Publication type:

Article

Efficient and Long-Term Stable Ni-Zn@Cu(OH)2 Core–Shell Nanorod Arrays for Electrocatalytic Oxidation of Methanol and Urea.

Published in:

Journal of Electronic Materials, 2025, v. 54, n. 7, p. 5333, doi. 10.1007/s11664-025-11982-9

By:

Hou, Guangya;
Liu, Min;
Zhang, Jianli;
Chen, Qiang;
Tang, Yiping

Publication type:

Article

Protonation‐Induced Reversible Switching of Electronic Delocalization in a Linear Ru–Ru–Ru Complex.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 32, p. 1, doi. 10.1002/chem.202500617

By:

Fu, Jin‐Hui;
Wu, Zi‐Hang;
Song, Ying;
Tan, Bing‐Chang;
Wu, Xin‐Tao;
Sheng, Tian‐Lu

Publication type:

Article

Boron Doping‐Induced Ultrahigh Ce3+ Ratio in Amorphous CeO2/GO Catalyst for Low‐Concentration CO2 Photoreduction.

Published in:

Angewandte Chemie, 2025, v. 137, n. 24, p. 1, doi. 10.1002/ange.202505668

By:

Li, Yanhong;
Yin, Qian;
Jia, Binbin;
Wang, Huiqing;
Gu, Hongfei;
Hu, Qi;
Yang, Haosen;
Guo, Tianqi;
Hu, Pengfei;
Li, Lidong;
Liu, Li‐Min;
Guo, Lin

Publication type:

Article

Vacancy and Dopant Co‐Constructed Active Microregion in Ru–MoO3−x/Mo2AlB2 for Enhanced Acidic Hydrogen Evolution.

Published in:

Angewandte Chemie, 2025, v. 137, n. 24, p. 1, doi. 10.1002/ange.202504084

By:

Yang, Yuquan;
Pang, Dawei;
Wang, Chenjing;
Fu, Zhongheng;
Liu, Naiyan;
Liu, Jiajia;
Wu, Hongjing;
Jia, Binbin;
Guo, Zhonglu;
Fan, Xiaoyu;
Zheng, Jinlong

Publication type:

Article

Construction of SnS2/Ni–Fe LDH type-II heterojunction for efficient promotion of PMS activation and metronidazole degradation.

Published in:

Journal of Materials Science, 2025, v. 60, n. 22, p. 9080, doi. 10.1007/s10853-025-10978-4

By:

Fu, Xingyu;
Chang, Shufang;
Sun, Xiaoqin

Publication type:

Article

Research progress on Cu3SbS4-based thermoelectric materials.

Published in:

Journal of Materials Science, 2025, v. 60, n. 22, p. 9002, doi. 10.1007/s10853-025-10949-9

By:

Wang, Binbin;
Wang, Jian;
Wu, Junyang;
Yu, Hongsong;
Yan, Jian;
Zhang, Jian;
Zhang, Xuemei;
Huang, Lulu

Publication type:

Article

An efficient quantum algorithm for ab initio approximations of non-linear response functions.

Published in:

NPJ Quantum Information, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41534-025-01026-9

By:

Kharazi, Tyler;
Stetina, Torin F.;
Ko, Liwen;
Low, Guang Hao;
Whaley, K. Birgitta

Publication type:

Article

Ce Clusters Enhance Ultrafine Pt Nanoparticles for Efficient Acidic Hydrogen Evolution Reaction.

Published in:

ChemCatChem, 2025, v. 17, n. 11, p. 1, doi. 10.1002/cctc.202500043

By:

Hu, Qinyun;
Wu, Anbang;
Shi, Yongqin;
Zhang, Shasha;
Han, Yunhu

Publication type:

Article

Enhanced Oxygen Evolution Kinetics via Single‐Atom Catalyst Design: A Review.

Published in:

Advanced Materials Interfaces, 2025, v. 12, n. 11, p. 1, doi. 10.1002/admi.202400916

By:

Yuan, Zhen;
Yu, Yingjie;
Xie, Qiao;
Ding, Lixiang;
Lei, Wen;
Zhang, Haijun;
Yao, Yonggang;
Wang, Yuhua

Publication type:

Article

Front Cover: Advancements in Electrocatalysts for Oxygen Evolution Reaction: A Review of Catalysts in Acidic Media (ChemElectroChem 8/2025).

Published in:

ChemElectroChem, 2025, v. 12, n. 8, p. 1, doi. 10.1002/celc.202580801

By:

Su, Gege;
Yang, Jiayi;
Yin, Jie

Publication type:

Article

Residual ligand-functionalized ultrathin Ni(OH)2 via reconstruction for high-rate HO2− electrosynthesis.

Published in:

Nature Communications, 2025, v. 16, n. 1, p. 1, doi. 10.1038/s41467-025-60467-0

By:

Zhang, Tianyu;
Wang, Weibo;
Liu, Wenxian;
Guo, Zhengxiao;
Liu, Junfeng

Publication type:

Article

Stretch-based kirigami structure with folding lines for stretchable electronics.

Published in:

NPJ Flexible Electronics, 2025, v. 9, n. 1, p. 1, doi. 10.1038/s41528-025-00409-4

By:

Nakamura, Nagi;
Iwase, Eiji

Publication type:

Article

B Doped Zn Single‐Atom Nanozyme With Enhanced Oxidase‐Like Activity Combined CRISPR/Cas13a System for RNA Sensing.

Published in:

Advanced Functional Materials, 2025, v. 35, n. 23, p. 1, doi. 10.1002/adfm.202418523

By:

Li, Shuofeng;
Wang, Fangfang;
Wang, Chenhuan;
Hao, Lin;
Shang, Ningzhao;
Zhang, Pengbo;
Zhang, Yawen;
Xiao, Nuo;
Kang, Yaai;
Liu, Jin;
Gao, Shutao;
Wang, Chun;
Wang, Zhi;
Wu, Qiuhua

Publication type:

Article

Theoretical Insights into the Atomic and Electronic Structures of Polyperyleneimide: On the Origin of Photocatalytic Oxygen Evolution Activity.

Published in:

Journal of Electrochemistry, 2025, v. 31, n. 5, p. 1, doi. 10.61558/2993-074X.3523

By:

Yi-QingWang;
Zhi Lin;
Ming-Tao Li;
Shao-Hua Shen

Publication type:

Article

Computational Study for Structures and Electronic Properties of (RhAl)2O3 and (RhGa)2O3 Alloys for Optimal p‐Type Heterostructures in Group‐III Sesquioxides.

Published in:

Physica Status Solidi (B), 2025, v. 262, n. 6, p. 1, doi. 10.1002/pssb.202400672

By:

Matsubara, Kenta;
Akiyama, Toru;
Kawamura, Takahiro

Publication type:

Article

A tight binding study of electron transport in notched graphene nanoribbons.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-03707-z

By:

Maamoon, Mohamed R.;
Khalaf, A. M.;
Kotb, M.;
Sadeq, M. S.;
Kher-Elden, Mohammad A.;
Piquero-Zulaica, Ignacio;
El-Fattah, Zakaria M. Abd

Publication type:

Article

Enhanced Nitrate Reduction Performance of Cu-Doped Nanoporous Co 2 P Electrocatalyst.

Published in:

Nanomaterials (2079-4991), 2025, v. 15, n. 10, p. 753, doi. 10.3390/nano15100753

By:

Huang, Yunduo;
Zhang, Xiechen;
Liang, Yanqin;
Jiang, Hui;
Wu, Shuilin;
Li, Zhaoyang;
Cui, Zhenduo;
Zhu, Shengli;
Gao, Zhonghui;
Xu, Wence

Publication type:

Article

Doping Characteristics and Band Engineering of InSe for Advanced Photodetectors: A DFT Study.

Published in:

Nanomaterials (2079-4991), 2025, v. 15, n. 10, p. 720, doi. 10.3390/nano15100720

By:

Zhang, Wenkai;
Ning, Yafei;
Li, Hu;
Xu, Chaoqian;
Wang, Yong;
Xia, Yuhan

Publication type:

Article

Enhanced Adsorption Ability of CoS-Doped CuS for Promoting Electrochemical Oxidation of HMF.

Published in:

Catalysts (2073-4344), 2025, v. 15, n. 5, p. 422, doi. 10.3390/catal15050422

By:

Cao, Peng;
Liu, Yunliang;
Yang, Ruihua;
Li, Yaxi;
Cheng, Yuanyuan;
Yu, Jingwen;
Zhang, Xinyue;
Phiri, Peter;
Yuan, Xinya;
Yang, Yi;
Liu, Naiyun;
Liu, Yixian;
Li, Haitao

Publication type:

Article

Efficient Regulation of Oxygen Vacancies in β-MnO 2 Nanostructures for High-Loading Zinc-Ion Batteries.

Published in:

Metals (2075-4701), 2025, v. 15, n. 5, p. 526, doi. 10.3390/met15050526

By:

Wu, Jian-Chun;
Yin, Yaoyu;
Zhou, Haitao;
Shen, Xicheng;
Gao, Hongquan;
Li, Xiaowei;
Liu, Zhiyong;
Deng, Yihong;
Qiao, Yanxin

Publication type:

Article

DFT Insights into Substituent Effects on Trithiocarbonate Linkages: Electronic Structure, Stability, and Reactivity.

Published in:

Chemistry & Biology Interface, 2025, v. 15, n. 2, p. 11

By:

Verma, Rahul;
Kushwaha, Pankaj Kumar;
Arya, Suresh Kumar;
Chaturvedi, Amit K.;
Srivastava, Sunil Kumar;
Chaturvedi, Devdutt

Publication type:

Article

Short-range order controlled amphoteric behavior of the Si dopant in Al-rich AlGaN.

Published in:

Nature Communications, 2025, v. 16, n. 1, p. 1, doi. 10.1038/s41467-025-60312-4

By:

Prozheev, Igor;
Bès, René;
Makkonen, Ilja;
Mehnke, Frank;
Schilling, Marcel;
Wernicke, Tim;
Kneissl, Michael;
Tuomisto, Filip

Publication type:

Article

Optical Response of Single Electron and Excitonic Systems in Carbon Nanotubes.

Published in:

Bulletin of Pure & Applied Sciences-Physics, 2024, v. 43D, n. 1, p. 35, doi. 10.52710/bpas-phy.7

By:

Nirala, Nitish;
Kumar, Nabin

Publication type:

Article

Front Cover: Theoretical Study of Local Environmental Effect on Electronic Structure of M‐Cluster (Eur. J. Inorg. Chem. 15/2025).

Published in:

European Journal of Inorganic Chemistry, 2025, v. 28, n. 15, p. 1, doi. 10.1002/ejic.202581501

By:

Honjo, Kazuki;
Kamimura, Taigo;
Tada, Kohei;
Kishi, Ryohei;
Kitagawa, Yasutaka

Publication type:

Article

Theoretical Study of Local Environmental Effect on Electronic Structure of M‐Cluster.

Published in:

European Journal of Inorganic Chemistry, 2025, v. 28, n. 15, p. 1, doi. 10.1002/ejic.202500016

By:

Honjo, Kazuki;
Kamimura, Taigo;
Tada, Kohei;
Kishi, Ryohei;
Kitagawa, Yasutaka

Publication type:

Article

Solvatomorphism and Anion Effects in Fluorinated MnIII Spin Crossover Complexes.

Published in:

European Journal of Inorganic Chemistry, 2025, v. 28, n. 15, p. 1, doi. 10.1002/ejic.202400796

By:

Kelly, Conor T.;
Jakobsen, Vibe Boel;
Sultan, Aizuddin;
Jordan, Ross;
Twamley, Brendan;
Nockemann, Peter;
Felton, Solveig;
Müller‐Bunz, Helge;
Morgan, Grace Genevieve

Publication type:

Article