Works matching DE "ELECTRONIC structure"

Results: 5000

Computational investigations on the electronic structure and reactivity of thiourea dioxide: sulfoxylate formation, tautomerism and dioxygen liberation.

Published in:

Journal of Sulfur Chemistry, 2010, v. 31, n. 1, p. 27, doi. 10.1080/17415990903505902

By:

Kis, Zoltán;
Makarov, SergeiV.;
Silaghi-Dumitrescu, Radu

Publication type:

Article

Understanding the fundamentals of TiO2 surfaces. Part I. The influence of defect states on the correlation between crystallographic structure, electronic structure and physical properties of single-crystal surfaces.

Published in:

Surface Engineering, 2022, v. 38, n. 2, p. 91, doi. 10.1080/02670844.2022.2063482

By:

Berger, Olena

Publication type:

Article

Molecular Modeling and Spectroscopic Investigation of Tyramine and Its Monohydrate Cluster: A DFT Approach.

Published in:

Macromolecular Symposia, 2024, v. 413, n. 2, p. 1, doi. 10.1002/masy.202300166

By:

Kushal, M.;
Yadav, Tarun;
Chakroborty, S.;
Vishwkarma, A. K.;
Pandey, F. P.;
Panda, Amiya Ranjan;
Khatarkar, Kiran;
Khatarkar, Manohar;
Chaudhary, Shubham

Publication type:

Article

Electronic System Design for a Bespoke Sports Training Equipment.

Published in:

Macromolecular Symposia, 2023, v. 411, n. 1, p. 1, doi. 10.1002/masy.202200176

By:

Tunsoiu, Nicolae;
Doicin, Cristian‐Vasile;
Ulmeanu, Mihaela‐Elena;
Dugăeșescu, Ileana;
Tunsoiu, Maria‐Cristina

Publication type:

Article

Electronic Properties of Cu-Pd Ordered Alloys.

Published in:

Macromolecular Symposia, 2015, v. 357, n. 1, p. 61, doi. 10.1002/masy.201400188

By:

Sharma, Ramesh;
Dwivedi, Shalini;
Sharma, Yamini

Publication type:

Article

Investigation of γ‐irradiation dependent structural properties of LLM‐105 by ultraviolet‐visible diffuse reflectance spectroscopy.

Published in:

Propellants, Explosives, Pyrotechnics, 2023, v. 48, n. 11, p. 1, doi. 10.1002/prep.202300069

By:

Xiao, Qian;
Sui, Heliang;
Wang, Jingkai;
Ju, Xin

Publication type:

Article

Solid propellants: A first‐principles study of nitrous oxide generation from A3.

Published in:

Propellants, Explosives, Pyrotechnics, 2023, v. 48, n. 10, p. 1, doi. 10.1002/prep.202300103

By:

Shen, Lan;
Yao, Zihao;
Deng, Shengwei;
Wang, Shibin;
Mao, Chengli;
Wang, Jian‐Guo

Publication type:

Article

On the Comparison of Small Nitrogen and Phosphorus Oxide Cages.

Published in:

Propellants, Explosives, Pyrotechnics, 2015, v. 40, n. 6, p. 803, doi. 10.1002/prep.201500227

By:

Buszek, Robert J.;
Boatz, Jerry A.

Publication type:

Article

Cage Compounds as Potential Energetic Oxidizers: A Theoretical Study of a Cage Isomer of N2O3.

Published in:

Propellants, Explosives, Pyrotechnics, 2014, v. 39, n. 6, p. 787, doi. 10.1002/prep.201400144

By:

Buszek, Robert J.;
Boatz, Jerry A.

Publication type:

Article

The Cooperation of Pd center and Lewis Acid Sites to Achieve High Selectivity Towards Kinetic Carbonate Product for Oxidative Carbonylation Reaction.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 23, p. 1, doi. 10.1002/chem.202500295

By:

Zhang, Zi‐Qun;
Lin, Shu‐Juan;
Xu, Yu‐Ping;
Zhang, Teng;
Xu, Zhong‐Ning;
Wang, Ming‐Sheng;
Guo, Guo‐Cong

Publication type:

Article

Diiron(IV)‐Oxo Species and Water Oxidation: How Crucial is Electronic Cooperativity?

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 17, p. 1, doi. 10.1002/chem.202404684

By:

Sharma, Sunita;
Rajaraman, Gopalan

Publication type:

Article

Synthesis and Characterization of a Non‐Planar Cyclophenylene on Au(111).

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 16, p. 1, doi. 10.1002/chem.202404256

By:

Salaverria, Sergio;
Irizar, Martin;
Janeiro, Jesús;
Angulo‐Portugal, Paula;
Wang, Tao;
Patrick Calupitan, Jan;
Rodríguez‐Fernández, Jonathan;
Garcia‐Lekue, Aran;
Corso, Martina;
Artacho, Emilio;
Peña, Diego;
Pérez, Dolores;
de Oteyza, Dimas G.

Publication type:

Article

Cover Feature: Intramolecular Redox‐Driven Synthesis of Mono‐ and Diradical Iridium(III) Complexes: Insights into Molecular and Electronic Structure, Electrochemistry, and Spin‐Communication (Chem. Eur. J. 15/2025).

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 15, p. 1, doi. 10.1002/chem.202581502

By:

Roy, Sima;
Ghorui, Tapas;
Jana, Debashis;
Chandra Patra, Sarat;
Pramanik, Shuvam;
Moorthy, Shruti;
Kumar Singh, Saurabh;
Mehta, Sakshi;
Mondal, Abhishake;
Pramanik, Kausikisankar

Publication type:

Article

The Doping of Al3+ at the Tetrahedral Site of Spinel Mn3O4 for Electrocatalytic Water Oxidation.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 11, p. 1, doi. 10.1002/chem.202403720

By:

Liu, Xiaohan;
Yang, Shujiao;
Li, Sisi;
Wang, Ting;
Gao, Xueqing;
Chen, Yu;
Zhang, Wei

Publication type:

Article

From a P‐Bridging Phosphaketene to μ‐Phosphinidenide and μ‐Diphosphaurea Units at a Dinickel Core.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 10, p. 1, doi. 10.1002/chem.202404095

By:

Schulz, Roland A.;
Karaca, Uhut S.;
Diefenbach, Martin;
Werthmann, Niclas J. A.;
Dechert, Sebastian;
Hansmann, Max M.;
Holthausen, Max C.;
Meyer, Franc

Publication type:

Article

Realization of an Elusive U(III) Imido Complex.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 9, p. 1, doi. 10.1002/chem.202403859

By:

Reinhart, Erik D.;
Studvick, Chad M.;
Billow, Brennan S.;
Odom, Aaron L.;
Popov, Ivan A.;
Boncella, James M.

Publication type:

Article

Iodide Double Perovskites and the Limits of their Structural Stability.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 8, p. 1, doi. 10.1002/chem.202404009

By:

Mulligan, Anya S.;
Kent, Greggory T.;
Zhuang, Jiale;
Zohar, Arava;
Albanese, Kaitlin R.;
Morgan, Emily E.;
Wu, Guang;
Cheetham, Anthony K.;
Seshadri, Ram

Publication type:

Article

Mechanistic Insights into Chloride‐Dependent Uncaging Reaction of Propargyl and Allene‐Protected Substrates by Pd‐Complexes.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 8, p. 1, doi. 10.1002/chem.202403987

By:

Ferreira, Thuany M.;
Navo, Claudio D.;
Agnes, Jonathan P.;
Cardozo, Filipe;
de Oliveira, Daniela C.;
Zanotto‐Filho, Alfeu;
Jiménez‐Osés, Gonzalo;
Domingos, Josiel B.

Publication type:

Article

Boron‐Containing Organic Two Dimensional Materials: Synthesis and Application.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 7, p. 1, doi. 10.1002/chem.202403810

By:

Zhao, Fenggui;
An, Mengjie;
Wang, Nan;
Yin, Xiaodong

Publication type:

Article

Open Sn Framework Structure Hosting Bi Guest atoms–Synthesis, Crystal and Electronic Structure of Na13Sn26Bi.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 5, p. 1, doi. 10.1002/chem.202403592

By:

Zeitz, S.;
Boyko, M.;
Ponou, S.;
Hlukhyy, V.;
Fässler, T. F.

Publication type:

Article

Design Concepts of High‐Entropy Materials for Zinc Ion Batteries.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 2, p. 1, doi. 10.1002/chem.202402859

By:

Sun, Kaisheng;
Li, Jiaru;
Li, Liang;
Chao, Danming

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

Chain‐Like Pentanuclear Complexes: Syntheses, Crystal Structures and Long‐Range Electronic Interactions of Cyanido‐Bridged M2Ru3 (M=Fe, Ru).

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 1, p. 1, doi. 10.1002/chem.202402771

By:

Liu, Xiao‐Lin;
Li, Yi;
Wang, Hao;
Yang, Yu‐Ying;
Liu, Han;
Wu, Xin‐Tao;
Sheng, Tian‐Lu

Publication type:

Article

Electronic Structure Modulating of W18O49 Nanospheres by Niobium Doping for Efficient Hydrogen Evolution Reaction.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 71, p. 1, doi. 10.1002/chem.202403043

By:

Guo, Hui;
Pan, Lu;
Gao, Mengyou;
Kong, Linghui;
Zhang, Jingpeng;
Khan, Aslam;
Siddiqui, Nasir A.;
Lin, Jianjian

Publication type:

Article

Spectroscopic Properties and Reactivity of a MnIII‐Hydroperoxo Complex that is Stable at Room Temperature.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 70, p. 1, doi. 10.1002/chem.202403051

By:

Grotemeyer, Elizabeth N.;
Aghaei, Zahra;
Jackson, Timothy A.

Publication type:

Article

Manifold‐Fused Porphyrin‐Nanographene Conjugates.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 69, p. 1, doi. 10.1002/chem.202403250

By:

Oleszak, Christoph;
Ritterhoff, Christian L.;
Martin, Max M.;
Meyer, Bernd;
Jux, Norbert

Publication type:

Article

Axial Coordination Engineering on Fe−N−C Materials for Oxygen Reduction: Insights from Theory.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 69, p. 1, doi. 10.1002/chem.202402869

By:

Mou, Yimin;
Gao, Shurui;
Wang, Yu;
Li, Yafei

Publication type:

Article

Synthesis, Structures, and Properties for PIII‐Doped Hetero‐Buckybowls and Their Phosphonium Salts.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 68, p. 1, doi. 10.1002/chem.202402977

By:

Feng, Lijun;
Hua, Xinqiang;
Shang, Jihai;
Feng, Yawei;
Yuan, Chengshan;
Liu, Zitong;
Zhang, Hao‐Li;
Shao, Xiangfeng

Publication type:

Article

Conjugated Coordination Nanosheets with Molecular Rotors for Pseudocapacitors: Nanoarchitectonics and Enhanced Performance.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 67, p. 1, doi. 10.1002/chem.202402852

By:

Ravikumar Ramlal, Vishwakarma;
Patel, Kinjal B.;
Raj, Savan K.;
Srivastava, Divesh N.;
Kumar Mandal, Amal

Publication type:

Article

Cover Feature: Aromaticity in Isoelectronic Analogues of Benzene, Carborazine and Borazine, from Electronic Structure and Magnetic Property (Chem. Eur. J. 66/2024).

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 66, p. 1, doi. 10.1002/chem.202486603

By:

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

Publication type:

Article

Cover Feature: Probing Noncovalent Interaction Strengths of Host‐Guest Complexes Using Negative Ion Photoelectron Spectroscopy (Chem. Eur. J. 66/2024).

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 66, p. 1, doi. 10.1002/chem.202486602

By:

Sun, Haitao;
Sun, Zhenrong;
Wang, Xue‐Bin

Publication type:

Article

Aromaticity in Isoelectronic Analogues of Benzene, Carborazine and Borazine, from Electronic Structure and Magnetic Property.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 66, p. 1, doi. 10.1002/chem.202403369

By:

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

Publication type:

Article

Diels‐Alder Reaction Mechanisms of La@C60 and Gd@C60 Studied Using Density Functional Theory.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 66, p. 1, doi. 10.1002/chem.202402572

By:

Cui, Cheng‐Xing;
He, Jun‐Ru;
Qu, Ling‐Bo;
Li, Chun‐Xiang;
Peng, Jia‐Li;
Maseras, Feliu

Publication type:

Article

THz‐EPR‐based Magneto‐Structural Correlations for Cobalt(II) Single‐Ion Magnets With Bis‐Chelate Coordination.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 60, p. 1, doi. 10.1002/chem.202401545

By:

Pohle, Maximilian H.;
Lohmiller, Thomas;
Böhme, Michael;
Rams, Michał;
Ziegenbalg, Sven;
Görls, Helmar;
Schnegg, Alexander;
Plass, Winfried

Publication type:

Article

The Journey for the Synthesis of Large Acenes.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 57, p. 1, doi. 10.1002/chem.202402122

By:

Lerena, Laura;
Zuzak, Rafal;
Godlewski, Szymon;
Echavarren, Antonio M.

Publication type:

Article

Neutral and Anion Species of Quinoidal Thienothiophene Diketopyrrolopyrroles Display a Common Aggregation Mode.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 56, p. 1, doi. 10.1002/chem.202402094

By:

Moles Quintero, Sergio;
João Álvaro‐Martins, Maria;
Aranda, Daniel;
Zheng, Yonghao;
Aragó, Juan;
Ortí, Enrique;
Sastre Santos, Ángela;
Casado, Juan

Publication type:

Article

Photocatalytic Sulfonylation: Innovations and Applications.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 55, p. 1, doi. 10.1002/chem.202402416

By:

Huang, An‐Xiang;
Li, Rui;
Lv, Qi‐Yan;
Yu, Bing

Publication type:

Article

Dynamic Structural Fluxionality in a Planar Tetracoordinate Carbon Cluster Stabilized by Boron Ligands.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 51, p. 1, doi. 10.1002/chem.202402132

By:

Jin, Bo;
Wang, Zai‐Ran;
Yan, Miao;
Feng, Lin‐Yan;
Miao, Chang‐Qing;
Wang, Ying‐Jin

Publication type:

Article

Contact Electrification as an Emerging Strategy for Controlling the Performance of Metal Nanoparticle Catalysts.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 50, p. 1, doi. 10.1002/chem.202401718

By:

Yang, Ling;
Grzeschik, Roland;
Schlücker, Sebastian;
Xie, Wei

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

Modulating Heavy Atom Effect in Germylene for Persistent Room Temperature Phosphorescence.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 45, p. 1, doi. 10.1002/chem.202401882

By:

Dai, Wen;
Yang, Xiaoang;
Lv, Kaiqi;
Li, Lei;
Peng, Yanbo;
Ma, Huili;
An, Zhongfu

Publication type:

Article

Bowl‐Shaped Kekulene Analogues: Cycloarenes with two Five‐Membered Rings.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 45, p. 1, doi. 10.1002/chem.202401828

By:

Murakami, Hideyuki;
Iwabuchi, Hiroki;
Asari, Miki;
Yamada, Hiroko;
Kuzuhara, Daiki

Publication type:

Article

Conformational and Substitution Effects on the Donor and Reducing Strength of Tin(II) Porphyrinogens.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 43, p. 1, doi. 10.1002/chem.202401685

By:

Ruppert, Heiko;
Meister, Arne;
Janßen, Paul;
Greb, Lutz

Publication type:

Article

CoPS/Co4S3 Heterojunction with Highly Exposed Active Sites and Dual‐site Synergy for Effective Hydrogen Evolution Reactions.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 41, p. 1, doi. 10.1002/chem.202401038

By:

Song, Kai;
Yang, Dian;
Zhou, Chenjing;
Li, Qingao;
Zhang, Lili;
Gong, Junjie;
Zhong, Wenwu;
Shen, Shijie;
Chen, Shichang

Publication type:

Article

Linkage‐Mediated Electronic Structure Modulation in Multicomponent Covalent Organic Frameworks for Dramatically Promoted Photocatalytic Hydrogen Evolution.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 39, p. 1, doi. 10.1002/chem.202401122

By:

Yan, Yu;
Zhao, Yanming;
Chen, Xikai;
Lu, Zhou;
Peng, Yunlei;
Chen, Zongwei;
Xu, Qun

Publication type:

Article

Modulating the Coordination Chemistry of Cobalt Catalytic Sites by Ruthenium Species to Accelerate the Polysulfide Conversion Kinetics in Lithium‐Sulfur Batteries.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 37, p. 1, doi. 10.1002/chem.202400945

By:

Lin, Zhiqian;
Zhu, Haoxian;
Qian, Liyuan;
Tang, Xiaohui;
Wen, Jiangnan;
Wang, Yun;
Wang, Xiaofei;
Han, Songbai;
Zhu, Jinlong;
Lin, Haibin;
Zhao, Yusheng

Publication type:

Article

Defect Engineering in Bi‐Based Photo/Electrocatalysts for Nitrogen Reduction to Ammonia.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 37, p. 1, doi. 10.1002/chem.202400342

By:

Lv, Shuhua H.;
Wang, Ying;
Wang, Debao B.;
Song, Caixia X.

Publication type:

Article

Modular Construction of Vinylene‐Linked Covalent Organic Frameworks with Tunable Emission for Tumor Visualization.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 36, p. 1, doi. 10.1002/chem.202401044

By:

Wang, Jun;
Wang, Jiande;
Qiao, Shujie;
Guo, Zhiyong

Publication type:

Article

Use of Unprecedented Intramolecular 1, 3‐Dipolar Cycloaddition Reaction in meso‐Nitrile Oxide‐Containing BODIPYs as a New Pathway for the Preparation of Fused NIR Platforms.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 35, p. 1, doi. 10.1002/chem.202401210

By:

Zatsikha, Yuriy V.;
Prasannan, Dijo;
Scharge, Briana;
Herbert, David E.;
Gerasimchuk, Nikolay N.;
Zeller, Mattias;
Nemykin, Victor N.

Publication type:

Article

Tetraanionic Oligo‐Dioxaborines: Strongly Absorbing Near‐Infrared Dyes.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 34, p. 1, doi. 10.1002/chem.202401097

By:

Polishchuk, Vladyslav;
Kulinich, Andrii;
Shandura, Mykola

Publication type:

Article