Works matching DE "ORBITAL hybridization"

Results: 433

(Hf0.25Zr0.25Ta0.25Nb0.25)C 陶瓷电子结构稳定性与力学性能的第一性原理计算.

Published in:

Journal of Shanghai University / Shanghai Daxue Xuebao, 2025, v. 31, n. 1, p. 80, doi. 10.12066/j.issn.1007-2861.2328

By:

蓝盼盼;
刘斌

Publication type:

Article

First‐Principles Study on the Influence of Atomic Coordination on the Adhesion Strength and Stability of FeCr2O4/α‐Fe Interface.

Published in:

Materials & Corrosion / Werkstoffe und Korrosion, 2025, v. 76, n. 5, p. 686, doi. 10.1002/maco.202414766

By:

Zhu, Yijie;
Qi, Jing;
Que, Shuiping;
Yang, Hongmin;
Ma, Chaoqun;
Li, Jingjing

Publication type:

Article

Electronic Localization Enables Long‐Cycling Sulfides‐Based All‐Solid‐State Lithium Batteries.

Published in:

Angewandte Chemie, 2025, v. 137, n. 19, p. 1, doi. 10.1002/ange.202501411

By:

Wang, Dewen;
Liu, Chong;
Wang, Ruoyu;
Zhang, Tianran;
Chen, Butian;
Wang, Tenghui;
Lu, Qi;
Yin, Wen;
Liu, Xiangfeng

Publication type:

Article

Understanding stability and reactivity of transition metal single-atoms on graphene.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-00126-y

By:

Morais, Wesley Oliveira;
Felix, João Paulo Cerqueira;
Silva, Gabriel Reynald da;
Bastos, Carlos Maciel de Oliveira;
Dias, Alexandre C.;
Flores, Efracio Mamani;
Rêgo, Celso R. C.;
Sousa, Vinícius da Silva Ramos de;
Guedes-Sobrinho, Diego;
Piotrowski, Maurício J.

Publication type:

Article

Central Ring Puckering Enhances the Stokes Shift of Xanthene Dyes.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 19, p. 1, doi. 10.1002/chem.202400024

By:

Dunlop, David;
Horváth, Peter;
Klán, Petr;
Slanina, Tomáš;
Šebej, Peter

Publication type:

Article

Non‐Fullerene Electron Acceptors Based on Hybridisation of Corannulene and Thiophene‐S,S‐Dioxide Motifs.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 18, p. 1, doi. 10.1002/chem.202203856

By:

Báti, Gábor;
Csókás, Dániel;
Giurgi, Gavril‐Ionel;
Zhou, Jingsong;
Szolga, Lorant A.;
Webster, Richard D.;
Stuparu, Mihaiela C.

Publication type:

Article

Engineering Multimodal Localized Surface Plasmon Resonances in Silicon Nanowires.

Published in:

Angewandte Chemie, 2013, v. 125, n. 31, p. 8237, doi. 10.1002/ange.201301468

By:

Chou, Li ‐ Wei;
Filler, Michael A.

Publication type:

Article

Resonant Photoemission Observations and DFT Study of s-d Hybridization in Catalytically Active Gold Clusters on Ceria Nanorods.

Published in:

Angewandte Chemie, 2013, v. 125, n. 27, p. 7074, doi. 10.1002/ange.201301383

By:

Zhou, Yunyun;
Lawrence, Neil J.;
Wang, Lu;
Kong, Lingmei;
Wu, Tai-Sing;
Liu, Jing;
Gao, Yi;
Brewer, Joseph R.;
Lawrence, Vivianna K.;
Sabirianov, Renat F.;
Soo, Yun-Liang;
Zeng, Xiao Cheng;
Dowben, Peter A.;
Mei, Wai Ning;
Cheung, Chin Li

Publication type:

Article

Thickness Dependent Properties in Oxide Heterostructures Driven by Structurally Induced Metal-Oxygen Hybridization Variations.

Published in:

Advanced Functional Materials, 2017, v. 27, n. 17, p. n/a, doi. 10.1002/adfm.201606717

By:

Liao, Zhaoliang;
Gauquelin, Nicolas;
Green, Robert J.;
Macke, Sebastian;
Gonnissen, Julie;
Thomas, Sean;
Zhong, Zhicheng;
Li, Lin;
Si, Liang;
Van Aert, Sandra;
Hansmann, Philipp;
Held, Karsten;
Xia, Jing;
Verbeeck, Johan;
Van Tendeloo, Gustaaf;
Sawatzky, George A.;
Koster, Gertjan;
Huijben, Mark;
Rijnders, Guus

Publication type:

Article

Effect of (Cu0.5Ni0.5)x2+ substitution for Zr4+ on sintering characteristics and high frequency dielectric properties of Zr0.8-x(Cu0.5Ni0.5)xSn0.2TiO4 (x = 0.02, 0.04, 0.08, 0.16) ceramics

Published in:

Journal of Materials Science: Materials in Electronics, 2022, v. 33, n. 21, p. 17152, doi. 10.1007/s10854-022-08590-2

By:

Wu, Qi;
Liu, Xiangchun;
Yan, Wen;
Yang, Zhe;
Zhang, Kai;
Wang, Fei

Publication type:

Article

Probing reversal of orbital symmetry in CaCu3-xTi4-xFe2xO12 (x = 0.0–0.7) by X-ray absorption spectroscopy.

Published in:

Journal of Materials Science: Materials in Electronics, 2021, v. 32, n. 10, p. 13630, doi. 10.1007/s10854-021-05941-3

By:

Raval, Pooja Y.;
Pansara, Pooja R.;
Chen., Chi-Liang;
Dong, Chung-Li;
Kandasami, Asokan;
Modi, Kunal B.

Publication type:

Article

Adsorption studies of air pollutants on α-SbP with density functional theory.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 11, p. 1, doi. 10.1007/s00214-023-03033-5

By:

Li, Dong;
Li, Xiaolei;
Wang, Junkai;
Wang, Tengfe;
Wen, Yanke

Publication type:

Article

Activation Energies of Phthalonitrile Resins Using Sulfur- and Oxygen-Based Curing Agents.

Published in:

Doklady Physical Chemistry, 2024, v. 517, n. 1, p. 113, doi. 10.1134/S0012501624600220

By:

Joon Hyuk Lee;
Song, Jungkun;
Jeon, Eunkyung;
Choi, Jaeho

Publication type:

Article

An Adsorptive Membrane Platform for Precision Ion Separation: Membrane Design and First‐Principles Studies.

Published in:

Small Structures, 2024, v. 5, n. 8, p. 1, doi. 10.1002/sstr.202400067

By:

Le, Van T. C.;
Nguyen, Quy P.;
Mai, Hien Duy;
Wang, Bin;
Bui, Ngoc T.

Publication type:

Article

Momentum-forbidden dark excitons in hBN-encapsulated monolayer MoS2.

Published in:

NPJ 2D Materials & Applications, 2019, v. 3, n. 1, p. N.PAG, doi. 10.1038/s41699-019-0108-4

By:

Uchiyama, Yosuke;
Kutana, Alex;
Watanabe, Kenji;
Taniguchi, Takashi;
Kojima, Kana;
Endo, Takahiko;
Miyata, Yasumitsu;
Shinohara, Hisanori;
Kitaura, Ryo

Publication type:

Article

Dual nature of magnetism driven by momentum dependent f-d Kondo hybridization.

Published in:

Communications Physics, 2024, v. 7, n. 1, p. 1, doi. 10.1038/s42005-024-01631-8

By:

Kang, Byungkyun;
Lee, Yongbin;
Ke, Liqin;
Kim, Hyunsoo;
Kim, Myoung-Hwan;
Park, Chul Hong

Publication type:

Article

Dual nature of magnetism driven by momentum dependent f-d Kondo hybridization.

Published in:

Communications Physics, 2024, v. 7, n. 1, p. 1, doi. 10.1038/s42005-024-01631-8

By:

Kang, Byungkyun;
Lee, Yongbin;
Ke, Liqin;
Kim, Hyunsoo;
Kim, Myoung-Hwan;
Park, Chul Hong

Publication type:

Article

Dual nature of magnetism driven by momentum dependent f-d Kondo hybridization.

Published in:

Communications Physics, 2024, v. 7, n. 1, p. 1, doi. 10.1038/s42005-024-01631-8

By:

Kang, Byungkyun;
Lee, Yongbin;
Ke, Liqin;
Kim, Hyunsoo;
Kim, Myoung-Hwan;
Park, Chul Hong

Publication type:

Article

Bond length of Azoles calculated by using density functional theory (DFT) implemented in the cache software.

Published in:

Journal of Ramanujan Society of Mathematics & Mathematical Sciences, 2014, v. 2, n. 2, p. 47

By:

Singh, Ashutosh

Publication type:

Article

Experimental Spectroscopic, Quantum Computational, Hirshfeld Surface, Molecular Docking, and Electronic Excitation Studies on an Antibiotic Agent: SDZ.

Published in:

Polycyclic Aromatic Compounds, 2023, v. 43, n. 4, p. 3122, doi. 10.1080/10406638.2022.2063909

By:

Kumar, Mukesh;
Fatima, Aysha;
Singh, Meenakshi;
Verma, Indresh;
Khanum, Ghazala;
Muthu, S.;
Althubeiti, Khaled;
Abualnaja, khamael M.;
Ahmad, Musheer;
Siddiqui, Nazia;
Javed, Saleem

Publication type:

Article

Ruderman–Kittel–Kasuya–Yosida–like Ferromagnetism in Nonmetal Doped Y2O3.

Published in:

Integrated Ferroelectrics, 2023, v. 237, n. 1, p. 151, doi. 10.1080/10584587.2023.2227047

By:

Li, J.;
Luo, M.;
Shen, Y. H.

Publication type:

Article

Study on Electronic Properties of Single-Walled B 3 C 10 N 3 Nanotubes by First Principle Calculations.

Published in:

Integrated Ferroelectrics, 2012, v. 138, n. 1, p. 17, doi. 10.1080/10584587.2012.685359

By:

Lu, Jing;
Li, Dongxu;
Yu, Dongli

Publication type:

Article

Photocatalytic reduction of Cr(VI) using newly synthesized black phosphorus/ZnO nanocomposites.

Published in:

Environmental Technology, 2024, v. 45, n. 17, p. 3396, doi. 10.1080/09593330.2023.2215938

By:

Sheng, Sheng;
Song, Siyuan;
Hu, Bin;
Fu, Jingjing;
Liu, Chongchong;
Tao, Weixiang

Publication type:

Article

Equilibrium diamond-like carbon nanostructures with cubic anisotropy: Elastic properties.

Published in:

Physica Status Solidi (B), 2016, v. 253, n. 7, p. 1295, doi. 10.1002/pssb.201600049

By:

Lisovenko, D. S.;
Baimova, J. A.;
Rysaeva, L. Kh.;
Gorodtsov, V. A.;
Rudskoy, A. I.;
Dmitriev, S. V.

Publication type:

Article

DFT study of hydrogen adsorption on Eu-decorated single- and double-sided graphene.

Published in:

Physica Status Solidi (B), 2014, v. 251, n. 1, p. 229, doi. 10.1002/pssb.201349088

By:

Liu, Wenbo;
Liu, Yang;
Wang, Rongguo;
Hao, Lifeng;
Song, Dajun;
Li, Zheng

Publication type:

Article

H2S Gas Sensitivity of Doped SbP Monolayer:First Principle Study.

Published in:

Journal of the Chemical Society of Pakistan, 2023, v. 45, n. 3, p. 173, doi. 10.52568/001242/jcsp/45.03.2023

By:

Li, Dong;
Li, Xiaolei;
Wang, Tengfei;
Li, Lu;
Wang, Junkai

Publication type:

Article

Photocatalytic O2 evolution with the visible-light-driven photocatalysts M3V2O8 (M = Mg, Zn).

Published in:

Research on Chemical Intermediates, 2005, v. 31, n. 4-6, p. 433, doi. 10.1163/1568567053956635

By:

Defa Wang;
Zhigang Zou;
Jinhua Ye

Publication type:

Article

Dopant-driven Interlayer Electronic State Coupling in Layered Bi2SeO2 Surface for Accelerating CO2 Reduction to HCOOH.

Published in:

Catalysis Letters, 2023, v. 153, n. 6, p. 1839, doi. 10.1007/s10562-022-04129-6

By:

Shan, Yun;
Sun, Xuhao;
Zhu, Yuan;
Wang, Ying;
Li, Tinghui

Publication type:

Article

New Simple Synthesis Route for Decatungstate Hybrids: Novel Thermo-Regulated Phase Transfer Catalysts for Selective Oxidation of Alcohols.

Published in:

Catalysis Letters, 2012, v. 142, n. 11, p. 1330, doi. 10.1007/s10562-012-0911-4

By:

Liu, Dan;
Gui, Jianzhou;
lu, Feng;
Sun, Zhaolin;
Park, Yong-Ki

Publication type:

Article

Extending on-surface synthesis from 2D to 3D by cycloaddition with C60.

Published in:

Nature Communications, 2023, v. 14, n. 1, p. 1, doi. 10.1038/s41467-023-41913-3

By:

Ding, Pengcheng;
Wang, Shaoshan;
Mattioli, Cristina;
Li, Zhuo;
Shi, Guoqiang;
Sun, Ye;
Gourdon, André;
Kantorovich, Lev;
Besenbacher, Flemming;
Rosei, Federico;
Yu, Miao

Publication type:

Article

Discovery and construction of surface kagome electronic states induced by p-d electronic hybridization in Co3Sn2S2.

Published in:

Nature Communications, 2023, v. 14, n. 1, p. 1, doi. 10.1038/s41467-023-40942-2

By:

Huang, Li;
Kong, Xianghua;
Zheng, Qi;
Xing, Yuqing;
Chen, Hui;
Li, Yan;
Hu, Zhixin;
Zhu, Shiyu;
Qiao, Jingsi;
Zhang, Yu-Yang;
Cheng, Haixia;
Cheng, Zhihai;
Qiu, Xianggang;
Liu, Enke;
Lei, Hechang;
Lin, Xiao;
Wang, Ziqiang;
Yang, Haitao;
Ji, Wei;
Gao, Hong-Jun

Publication type:

Article

Quadrupolar excitons and hybridized interlayer Mott insulator in a trilayer moiré superlattice.

Published in:

Nature Communications, 2023, v. 14, n. 1, p. 1, doi. 10.1038/s41467-023-40288-9

By:

Lian, Zhen;
Chen, Dongxue;
Ma, Lei;
Meng, Yuze;
Su, Ying;
Yan, Li;
Huang, Xiong;
Wu, Qiran;
Chen, Xinyue;
Blei, Mark;
Taniguchi, Takashi;
Watanabe, Kenji;
Tongay, Sefaattin;
Zhang, Chuanwei;
Cui, Yong-Tao;
Shi, Su-Fei

Publication type:

Article

Kondo interaction in FeTe and its potential role in the magnetic order.

Published in:

Nature Communications, 2023, v. 14, n. 1, p. 1, doi. 10.1038/s41467-023-39827-1

By:

Kim, Younsik;
Kim, Min-Seok;
Kim, Dongwook;
Kim, Minjae;
Kim, Minsoo;
Cheng, Cheng-Maw;
Choi, Joonyoung;
Jung, Saegyeol;
Lu, Donghui;
Kim, Jong Hyuk;
Cho, Soohyun;
Song, Dongjoon;
Oh, Dongjin;
Yu, Li;
Choi, Young Jai;
Kim, Hyeong-Do;
Han, Jung Hoon;
Jo, Younjung;
Shim, Ji Hoon;
Seo, Jungpil

Publication type:

Article

Lanthanide-doped MoS2 with enhanced oxygen reduction activity and biperiodic chemical trends.

Published in:

Nature Communications, 2023, v. 14, n. 1, p. 1, doi. 10.1038/s41467-023-39100-5

By:

Hao, Yu;
Wang, Liping;
Huang, Liang-Feng

Publication type:

Article

Chemical bonding at the Al-terminated stoichiometric α-Al 2 O 3 (0001)/Cu(111) interface.

Published in:

Philosophical Magazine Letters, 2004, v. 84, n. 7, p. 425, doi. 10.1080/09506830410001734339

By:

Yang, R.;
Tanaka, S.;
Kohyama †, M.

Publication type:

Article

Precursor of non-Fermi liquid behaviour in the one-dimensional periodic Anderson model with disorder.

Published in:

Philosophical Magazine Letters, 1999, v. 79, n. 8, p. 595, doi. 10.1080/095008399176977

By:

Chen, Feng;
Kioussis, Nicholas

Publication type:

Article

How do ultralong-range homonuclear Rydberg molecules get their permanent dipole moments?

Published in:

Molecular Physics, 2013, v. 111, n. 12/13, p. 1902, doi. 10.1080/00268976.2013.811555

By:

Sadeghpour, H. R.;
Rittenhouse, S. T.

Publication type:

Article

STUDY ON SPECIFIC ORBITAL RESONANT SYSTEMS. STUDY ON THE PROBLEM OF THREE BODIES.

Published in:

Annals of the University Dunarea de Jos of Galati: Fascicle II, Mathematics, Physics, Theoretical Mechanics, 2016, v. 39, n. 2, p. 204

By:

Murariu, Adrian Gabriel;
Murariu, Gabriel;
Dinescu, Adrian

Publication type:

Article

Integration of Electrical Properties and Polarization Loss Modulation on Atomic Fe–N-RGO for Boosting Electromagnetic Wave Absorption.

Published in:

Nano-Micro Letters, 2024, v. 17, n. 1, p. 1, doi. 10.1007/s40820-024-01518-x

By:

Zhang, Kaili;
Yan, Yuefeng;
Wang, Zhen;
Ma, Guansheng;
Jia, Dechang;
Huang, Xiaoxiao;
Zhou, Yu

Publication type:

Article

Enhanced Redox Electrocatalysis in High-Entropy Perovskite Fluorides by Tailoring d–p Hybridization.

Published in:

Nano-Micro Letters, 2023, v. 16, n. 1, p. 1, doi. 10.1007/s40820-023-01275-3

By:

Li, Xudong;
Qiang, Zhuomin;
Han, Guokang;
Guan, Shuyun;
Zhao, Yang;
Lou, Shuaifeng;
Zhu, Yongming

Publication type:

Article

Experimental and theoretical evaluation of the anticorrosive proprieties of new 1,2,3-triazolyl-acridine derivatives.

Published in:

Arabian Journal of Chemistry, 2024, v. 17, n. 1, p. N.PAG, doi. 10.1016/j.arabjc.2023.105401

By:

Machado Fernandes, Caio;
Lessa, Renato C.S.;
Costa, Dora C.S.;
Guedes, Lucas;
Martins, Vinicius;
Al-Rashdi, Awad A.;
Francisco Ferreira, Vitor;
de C. da Silva, Fernando;
Silva, Júlio César M.;
de Moraes, Marcela C.;
Lgaz, Hassane;
Ponzio, Eduardo A.

Publication type:

Article

PIKAChU: a Python-based informatics kit for analysing chemical units.

Published in:

Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00616-5

By:

Terlouw, Barbara R.;
Vromans, Sophie P. J. M.;
Medema, Marnix H.

Publication type:

Article

Main‐Group Elements Enhance Electrochemical Nitrogen Reduction Reaction of Vanadium‐Based Single Atom Catalysts Through d‐p Orbital Hybridization.

Published in:

ChemSusChem, 2025, v. 18, n. 2, p. 1, doi. 10.1002/cssc.202400808

By:

Wang, Haoyu;
Hu, Riming;
Zhu, Ruochen;
Xue, Liang;
Yang, Shuaijun;
Nie, Yong;
Yu, Jiayuan;
Jiang, Xuchuan

Publication type:

Article

Modulating p‐Orbital of Bismuth Nanosheet by Nickel Doping for Electrocatalytic Carbon Dioxide Reduction Reaction.

Published in:

ChemSusChem, 2022, v. 15, n. 15, p. 1, doi. 10.1002/cssc.202200752

By:

Wei, Helei;
Tan, Aidong;
Xiang, Zhipeng;
Zhang, Jie;
Piao, Jinhua;
Liang, Zhenxing;
Wan, Kai;
Fu, Zhiyong

Publication type:

Article

Theoretical study of adsorption of gas (CO, CO2, NH3) by metal (Au, Ag, Cu)-doped single-layer WS2.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 10, p. 1, doi. 10.1007/s00894-024-06118-5

By:

Zhao, Danqi;
Wen, Yang;
Li, Zhiqiang;
Cui, Yan;
Zhao, Yimin;
Lu, Teng-Fei;
He, Ming;
Song, Bo;
Zhang, Zhihua

Publication type:

Article

Adsorption behavior of O2 on U–Nb surface: a first-principles study.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05683-5

By:

Zeng, Yizhi;
Qin, Mingao;
Zhou, Feng;
Xie, Chen;
Gong, Lei;
Ou, Sicong;
Zhou, Yongtao

Publication type:

Article

Adsorption of industry affiliated gases on buckled aluminene for gas sensing applications.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05674-6

By:

Khan, Muhammad Isa;
Ashfaq, Momina;
Majid, Abdul;
Noor, Laraib;
Alarfaji, Saleh S

Publication type:

Article

A first-principles study: single-layer TiS2 modified by non-metal doping.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 12, p. 1, doi. 10.1007/s00894-022-05396-1

By:

Chen, Shu;
Yang, Lu;
Bao, Jinlin;
Wang, Duo

Publication type:

Article

Triel bonds in RZH2···NH3: hybridization, solvation, and substitution.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4089-1

By:

Xu, Zhefeng;
Li, Yan

Publication type:

Article

The cyanide, cyanate, thiocyanate ambident anions: Structure, topological analysis of electron density and homolytic oxidative coupling regioselectivity.

Published in:

Journal of the Serbian Chemical Society, 2024, v. 89, n. 3, p. 349, doi. 10.2298/JSC230925101P

By:

PANKRATOV, ALEXEI N.

Publication type:

Article