Works matching DE "ELECTRON configuration"

Results: 1595

First-Principles Study on the Relationship Between Structure and Properties of Tungstate with d10 Electron Configuration.

Published in:

Journal of Synthetic Crystals, 2025, v. 54, n. 5, p. 841, doi. 10.16553/j.cnki.issn1000-985x.2024.0256

By:

CUI Jian;
HE Zhihao;
DING Jiafu;
WANG Yunjie;
WAN Fuhong;
LI Jiajun;
SU Xin

Publication type:

Article

Samuel Francis Boys.

Published in:

Resonance: Journal of Science Education, 2025, v. 30, n. 5, p. 621, doi. 10.1007/s12045-025-1792-3

By:

Deshmukh, Milind M.;
Gadre, Shridhar R.

Publication type:

Article

Ligand Modulation in Metal–Organic Frameworks Derived Regenerable Oxygen Evolution Electrocatalysts.

Published in:

Angewandte Chemie, 2025, v. 137, n. 21, p. 1, doi. 10.1002/ange.202504148

By:

Wang, Xiao;
Peng, Zheng;
Zhou, Wei;
Chen, Xiaokang;
Tan, Yi;
Huang, Yi‐Fan;
Liu, Zhi;
Deng, Wei‐Qiao;
Wu, Hao

Publication type:

Article

A dynamic mean-field study of spin-resolved static density response of warm-dense homogeneous electron gas.

Published in:

European Physical Journal B: Condensed Matter, 2025, v. 98, n. 4, p. 1, doi. 10.1140/epjb/s10051-025-00916-3

By:

Arora, Priya;
Moudgil, R. K.

Publication type:

Article

Microstructure Clones.

Published in:

Experimental Mechanics, 2025, v. 65, n. 5, p. 729, doi. 10.1007/s11340-025-01158-1

By:

Fitzgerald, K.M.;
Gilliland, W.;
Lim, H.;
Ruggles, T.;
Aragon, N.;
Carroll, J.D.

Publication type:

Article

Emergent Magnetic Order in Superconducting FeS Induced by Trace Cr Doping.

Published in:

Materials (1996-1944), 2025, v. 18, n. 9, p. 2108, doi. 10.3390/ma18092108

By:

Wang, Yangzhou;
Wang, Qianshuo;
Dong, Yanhao;
Wang, Jin;
Chen, Shu;
Wang, Zihan;
Chen, Fei;
Cao, Guixin;
Ren, Wei;
Li, Jie;
Wan, Wen

Publication type:

Article

Electro‐Optical Properties of MBBA Liquid Crystal Surrounded by Acetonitrile Medium Enhanced under the Presence of Electric Field: An Ab Initio Study.

Published in:

Macromolecular Symposia, 2023, v. 407, n. 1, p. 1, doi. 10.1002/masy.202100400

By:

Sahu, Teekendra Kumar;
Chauhan, Madan Singh;
Sharma, Dipendra;
Tiwari, Sugriva Nath

Publication type:

Article

Elevating Nonlinear Optical Response Through D‐Electron Modulation in Metal–Organic Frameworks.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 1, p. 1, doi. 10.1002/chem.202403564

By:

Lu, Xin;
Huo, Qingwei;
Li, Jiaqi;
Li, Bo;
Yu, Xinlei;
Sun, Xianshun;
Cheng, Longjiu;
Zhou, Hongping;
Tian, Yupeng;
Li, Dandan

Publication type:

Article

Building 3D Crosslinked Graphene‐MXene Nanoarchitectures Decorated with MoS2 Quantum Dots Enables Efficient Electrocatalytic Hydrogen Evolution.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 54, p. 1, doi. 10.1002/chem.202402430

By:

Feng, Ying;
Xue, Ya;
Shen, Binfeng;
Yang, Lu;
He, Haiyan;
Jiang, Quanguo;
Ying, Guobing;
Huang, Huajie

Publication type:

Article

Electronic‐Structure Interpretation: How Much Do We Understand Ce L3 XANES?

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 46, p. 1, doi. 10.1002/chem.202400755

By:

Kvashnina, Kristina O.

Publication type:

Article

Ring Fusion Elevates the Electronic Mobility of Azabenzannulated Perylene Diimide.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 37, p. 1, doi. 10.1002/chem.202401074

By:

Yang, Fan;
Wang, Cui;
Liang, Laiyu;
Wang, Zhiqiang;
You, Xiaoxiao;
Shao, Guangwei;
Wu, Di;
Xia, Jianlong

Publication type:

Article

14‐Membered Macrocyclic β‐Diiminato Gold(II) – A New Member for the Gold(II) Complex Family?

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 34, p. 1, doi. 10.1002/chem.202400924

By:

Sorge, Lukas;
Link, Julian;
Heinze, Katja

Publication type:

Article

Co(II) Substitution Enhances the Esterase Activity of a de Novo Designed Zn(II) Carbonic Anhydrase.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 24, p. 1, doi. 10.1002/chem.202304367

By:

Borghesani, Valentina;
Zastrow, Melissa L.;
Tolbert, Audrey E.;
Deb, Aniruddha;
Penner‐Hahn, James E.;
Pecoraro, Vincent L.

Publication type:

Article

Geometric and Electronic Engineering in Co/VN Nanoparticles to Boost Bifunctional Oxygen Electrocatalysis for Aqueous/Flexible Zn‐Air Batteries.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 20, p. 1, doi. 10.1002/chem.202303943

By:

Luo, Zuyang;
Gong, Junlin;
Li, Qiuxia;
Wei, Fengli;
Liu, Baofa;
Taylor Isimjan, Tayirjan;
Yang, Xiulin

Publication type:

Article

Template‐assisted Fabrication of O‐doped CoP Microflowers with Optimal Electronic Modulation for Electrochemical Hydrogen Evolution.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 41, p. 1, doi. 10.1002/chem.202301252

By:

Zhang, Shoulin;
Zhou, Xue;
Zhou, Guangyao;
He, Bin;
Pang, Huan;
Xu, Lin;
Tang, Yawen

Publication type:

Article

London Dispersion Effects on the Stability of Heavy Tetrel Molecules.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 41, p. 1, doi. 10.1002/chem.202301247

By:

Mears, Kristian L.;
Power, Philip P.

Publication type:

Article

Frontispiece: Controlled Modification of Axial Coordination for Transition‐Metal Single‐Atom Electrocatalyst.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 59, p. 1, doi. 10.1002/chem.202285962

By:

Liu, Xiangjian;
Liu, Yarong;
Yang, Wenxiu;
Feng, Xiao;
Wang, Bo

Publication type:

Article

Controlled Modification of Axial Coordination for Transition‐Metal Single‐Atom Electrocatalyst.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 59, p. 1, doi. 10.1002/chem.202201471

By:

Liu, Xiangjian;
Liu, Yarong;
Yang, Wenxiu;
Feng, Xiao;
Wang, Bo

Publication type:

Article

Ag Doped Au44 Nanoclusters for Electrocatalytic Conversion of CO2 to CO.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 46, p. 1, doi. 10.1002/chem.202201262

By:

Tang, Shisi;
Xu, Jiayu;
Liu, Xu;
Zhu, Yan

Publication type:

Article

Ultra‐Long Lived Luminescent Triplet Excited States in Cyclic (Alkyl)(amino)carbene Complexes of Zn(II) Halides.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 45, p. 1, doi. 10.1002/chem.202201114

By:

Mrózek, Ondřej;
Gernert, Markus;
Belyaev, Andrey;
Mitra, Mousree;
Janiak, Lars;
Marian, Christel M.;
Steffen, Andreas

Publication type:

Article

A New Look at Molecular and Electronic Structure of Homoleptic Diiron(II,II) Complexes with N,N‐Bidentate Ligands: Combined Experimental and Theoretical Study.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 40, p. 1, doi. 10.1002/chem.202200620

By:

Korona, Krzesimir;
Terlecki, Michał;
Justyniak, Iwona;
Magott, Michał;
Żukrowski, Jan;
Kornowicz, Arkadiusz;
Pinkowicz, Dawid;
Kubas, Adam;
Lewiński, Janusz

Publication type:

Article

Relativistic Spin–Orbit Electronegativity and the Chemical Bond Between a Heavy Atom and a Light Atom.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 24, p. 1, doi. 10.1002/chem.202200277

By:

Cuyacot, Ben Joseph R.;
Novotný, Jan;
Berger, Raphael J. F.;
Komorovsky, Stanislav;
Marek, Radek

Publication type:

Article

Phase transition mechanism and application of silicon-doped VO2 thin films to smart windows.

Published in:

Journal of Materials Science: Materials in Electronics, 2021, v. 32, n. 19, p. 23825, doi. 10.1007/s10854-021-06752-2

By:

Zou, Zhaorui;
Zhang, Zhenhua;
Xu, Jing;
Li, Guoqiang;
Xiong, Rui;
Liu, Yong;
Shi, Jing

Publication type:

Article

Effect of melting condition on optical, FTIR and E.S.R properties of irradiated fluorophosphate glasses containing vanadium ions.

Published in:

Journal of Materials Science: Materials in Electronics, 2021, v. 32, n. 7, p. 8418, doi. 10.1007/s10854-021-05450-3

By:

ElBatal, F. H.;
Azooz, M. A.;
EzzElDin, F. M.;
ElBatal, H. A.;
Hamdy, Y. M.

Publication type:

Article

Tuning of electronic properties of edge oxidized armchair graphene nanoribbon by the variation of oxygen amounts and positions.

Published in:

Journal of Materials Science: Materials in Electronics, 2017, v. 28, n. 12, p. 9039, doi. 10.1007/s10854-017-6636-9

By:

Maity, I.;
Ghosh, K.;
Rahaman, H.;
Bhattacharyya, P.

Publication type:

Article

A novel configuration of microbial fuel cell stack bridged internally through an extra cation exchange membrane.

Published in:

Biotechnology Letters, 2008, v. 30, n. 6, p. 1017, doi. 10.1007/s10529-008-9658-9

By:

Zhidan Liu;
Jing Liu;
Songping Zhang;
Zhiguo Su

Publication type:

Article

Neutron diffraction bulk texture study with impact property correlation of electron beam welded dissimilar Fe-7%Al alloy to steel joints.

Published in:

International Journal of Advanced Manufacturing Technology, 2020, v. 108, n. 5/6, p. 1499, doi. 10.1007/s00170-020-05484-7

By:

Dinda, Soumitra Kumar;
Kockelmann, Winfried;
Roy, Gour Gopal;
Srirangam, Prakash

Publication type:

Article

Uncovering electronic exchange behavior: exploring insights from simple models.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2025, v. 144, n. 2, p. 1, doi. 10.1007/s00214-024-03170-5

By:

Rezaei, Mahnaz;
Abouie, Jahanfar;
Nazari, Fariba

Publication type:

Article

IQA analysis of the two-particle density matrix: chemical insight and computational efficiency.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 11, p. 1, doi. 10.1007/s00214-023-03057-x

By:

Vincent, Mark A.;
Popelier, Paul L. A.

Publication type:

Article

Vibronic dynamics from real-time time-dependent density-functional theory coupled to the Ehrenfest scheme: the example of p-coumaric acid.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 11, p. 1, doi. 10.1007/s00214-023-03036-2

By:

Guerrini, Michele;
Krumland, Jannis;
Cocchi, Caterina

Publication type:

Article

Analytical multiconfiguration treatment to one-center many-electron He-isoelectronic ions and Period-II elements with H-like bound-states.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 10, p. 1, doi. 10.1007/s00214-023-03011-x

By:

Kapil, Bharti;
Sharma, Shivalika;
Aggarwal, Priyanka;
Hazra, Ram Kuntal

Publication type:

Article

Study of the hydrogen evolution properties of cluster ConMoS (n = 1–5) using density functional theory.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 1, p. 1, doi. 10.1007/s00214-022-02943-0

By:

Wang, Zhi-Yao;
Fang, Zhi-Gang;
Wang, Jie;
Mao, Zhi-Long;
Hou, Qian-Qian;
Wu, Ting-Hui;
Zheng, Xin-Xi;
Song, Jia

Publication type:

Article

Magnetic exchange coupling in Cu dimers studied with modern multireference methods and broken-symmetry coupled cluster theory.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 10, p. 1, doi. 10.1007/s00214-021-02830-0

By:

Singh, Gurjot;
Gamboa, Stefani;
Orio, Maylis;
Pantazis, Dimitrios A.;
Roemelt, Michael

Publication type:

Article

Understanding the chemical bonding in sandwich complexes of transition metals coordinated to nine-membered rings: energy decomposition analysis and the donor–acceptor charge transfers.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 9, p. 1, doi. 10.1007/s00214-021-02802-4

By:

Khireche, Moncef;
Zouchoune, Bachir;
Ferhati, Azedine;
Nemdili, Hacene;
Zerizer, Mohamed Amine

Publication type:

Article

Ab initio electrical properties of CO2: polarizabilities, hyperpolarizabilities, and multipole moments.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 8, p. 1, doi. 10.1007/s00214-021-02797-y

By:

Beil, Randi L.;
Hinde, Robert J.

Publication type:

Article

Chemical reactivity studies by the natural orbital functional second-order Møller–Plesset (NOF-MP2) method: water dehydrogenation by the scandium cation.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 6, p. 1, doi. 10.1007/s00214-021-02775-4

By:

Mercero, Jose M.;
Ugalde, Jesus M.;
Piris, Mario

Publication type:

Article

Bonding in M(NHBMe)2 and M[Mn(CO)5]2 complexes (M=Zn, Cd, Hg; NHBMe=(HCNMe)2B): divalent group 12 metals with zero oxidation state.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 6, p. 1, doi. 10.1007/s00214-021-02751-y

By:

Pan, Sudip;
Zhao, Lili;
Frenking, Gernot

Publication type:

Article

Benchmarking density functional theory methods for modelling cationic metal–argon complexes.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 4, p. 1, doi. 10.1007/s00214-021-02734-z

By:

Delgado-Callico, Laia;
Ferrari, Piero;
Bakker, Joost M.;
Baletto, Francesca;
Janssens, Ewald

Publication type:

Article

Theoretical study of the adsorption of amantadine on pristine, Al-, Ga-, P-, and As-doped boron nitride nanosheets: a PBC-DFT, NBO, and QTAIM study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 10, p. N.PAG, doi. 10.1007/s00214-020-02672-2

By:

Doust Mohammadi, Mohsen;
Abdullah, Hewa Y.

Publication type:

Article

Hypervalent halogen hydrides HalHn (Hal = Cl, Br, I; n = 3, 5, 7): DFT and ab initio stability prediction.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 1, p. 1, doi. 10.1007/s00214-019-2524-0

By:

Sikalov, Alexander A.

Publication type:

Article

Performance of the NOF-MP2 method in hydrogen abstraction reactions.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 7, p. N.PAG, doi. 10.1007/s00214-019-2475-5

By:

Lopez, Xabier;
Piris, Mario

Publication type:

Article

Efficiency improvement and reliability evaluation of small-scale PMSG-based wind energy conversion system using back-to-back T-type converter.

Published in:

Electrical Engineering, 2021, v. 103, n. 6, p. 2897, doi. 10.1007/s00202-021-01275-9

By:

Rahimian, Mohammad Mohsen;
Dejamkhooy, Abdolmajid;
Hosseinpour, Majid;
Yazdian-Varjani, Ali

Publication type:

Article

Accurate and experimentally validated transition data for Si I and Si II.

Published in:

Astronomy & Astrophysics / Astronomie et Astrophysique, 2024, v. 682, p. 1, doi. 10.1051/0004-6361/202245686

By:

Pehlivan Rhodin, A.;
Hartman, H.;
Nilsson, H.;
Jönsson, P.

Publication type:

Article

Relative Bond Strengths of the f-, s-, and d-Electrons of Rare Earth Elements.

Published in:

Russian Physics Journal, 2022, v. 65, n. 8, p. 1262, doi. 10.1007/s11182-023-02760-3

By:

Eshkabilov, N. B.;
Kurbaniyazov, A. S.

Publication type:

Article

An electride with a large six-electron ring.

Published in:

Nature, 1994, v. 368, n. 6473, p. 726, doi. 10.1038/368726a0

By:

Wagner, Michael J.;
Huang, Rui H.

Publication type:

Article

Cover Picture: ZAMM 8/2009.

Published in:: ZAMM -- Journal of Applied Mathematics & Mechanics / Zeitschrift für Angewandte Mathematik und Mechanik, 2009, v. 89, n. 8, p. NA, doi. 10.1002/zamm.200990014
Publication type:: Article

β12-硼烯对 NO 的可控吸附:第一性原理研究.

Published in:

Journal of Molecular Science, 2023, v. 39, n. 4, p. 336, doi. 10.13563/j.cnki.jmolsci.2023.03.001

By:

苏圣洋;
孙昊

Publication type:

Article

Correlated normal state fermiology and topological superconductivity in UTe2.

Published in:

Communications Physics, 2024, v. 7, n. 1, p. 1, doi. 10.1038/s42005-024-01708-4

By:

Choi, Hong Chul;
Lee, Seung Hun;
Yang, Bohm-Jung

Publication type:

Article

Correlation-driven topological Kondo superconductors.

Published in:

Communications Physics, 2024, v. 7, n. 1, p. 1, doi. 10.1038/s42005-024-01749-9

By:

Chang, Yung-Yeh;
Van Nguyen, Khoe;
Chen, Kuang-Lung;
Lu, Yen-Wen;
Mou, Chung-Yu;
Chung, Chung-Hou

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