Works matching DE "FRONTIER orbitals"

Results: 2411

Solvatochromic, computational chemical and E/Z geometrical isomerism studies on some aryl‐hydrazones synthesised by reacting of aryldiazonium chlorides with 6‐butyl‐4‐hydroxyquinolin‐2(1H)‐one.

Published in:

Coloration Technology, 2025, v. 141, n. 3, p. 325, doi. 10.1111/cote.12781

By:

Moradi Rufchahi, Enayatollah;
Mirsadeghi, Fatemeh Ashuri

Publication type:

Article

Asparagine-modified magnetic graphene oxide as efficient green nanocatalyst for synthesis of chromenes and pyrano pyrazoles derivatives.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-00777-x

By:

Khaleghiabbasabadi, Masoud;
Azarifar, Davood;
Taghavian, Hadi;
Hematian, Hadi;
Silvestri, Daniele;
Rezek, Bohuslav;
Bahrami, Behrokh;
Khodabakhshi, Saeed

Publication type:

Article

Computational study of 4-cyclohexylimidazolidin-2-one as a potential corrosion inhibitor for Sn (111) surface.

Published in:

Journal of Science & Technology (1607-2073), 2025, v. 30, n. 2, p. 73, doi. 10.20428/jst.v30i2.2473

By:

Uzah, Terngu T.;
Ioryue, Ijah S.;
Ekpenyong, Okon O.

Publication type:

Article

Theoretical study on the structures and pharmacokinetic evaluation of verticillane-type diterpenes from soft coral Heteroxenia ghardaqensis.

Published in:

BMC Chemistry, 2025, v. 19, n. 1, p. 1, doi. 10.1186/s13065-025-01499-x

By:

Pang, Jiangmei;
Yu, Qinzhe;
Wei, Huining;
Xia, Xiaoyun;
Lin, Zishan;
Du, Xiandong;
Wang, Chaojie

Publication type:

Article

柔顺剂对织物防水性能的影响研究.

Published in:

Journal of Silk, 2025, v. 62, n. 5, p. 68, doi. 10.3969/j.issn.1001-7003.2025.05.008

By:

郑云龙;
徐丹丹;
董齐齐;
王梓霖;
刘建立

Publication type:

Article

Insights into the Factors Controlling the Origin of Activation Barriers in the [2 + 2] Cycloaddition Reactions of Heavy Imine-like Molecules Featuring a Ge=Group 15 Double Bond with Heterocumulenes.

Published in:

Molecules, 2025, v. 30, n. 9, p. 1905, doi. 10.3390/molecules30091905

By:

Zhang, Zheng-Feng;
Su, Ming-Der

Publication type:

Article

Theoretical study on the structures and pharmacokinetic evaluation of verticillane-type diterpenes from soft coral Heteroxenia ghardaqensis.

Published in:

BMC Chemistry, 2025, v. 19, n. 1, p. 1, doi. 10.1186/s13065-025-01499-x

By:

Pang, Jiangmei;
Yu, Qinzhe;
Wei, Huining;
Xia, Xiaoyun;
Lin, Zishan;
Du, Xiandong;
Wang, Chaojie

Publication type:

Article

Structural Modification of BODIPY Molecules with Outstanding Photovoltaic Properties for Organic Solar Cells.

Published in:

Journal of Computational Biophysics & Chemistry, 2025, v. 24, n. 7, p. 827, doi. 10.1142/S2737416524500868

By:

Iqbal, Malik Muhammad Asif;
Hussain, Riaz;
Hussain, Muzammil;
Hussain, Fakhar;
Ashraf, Waqar

Publication type:

Article

Preparation Dye- Sensitized Solar Cells Based on ZnO Films and Shami Berries Natural Dye.

Published in:

Iraqi Journal of Science, 2025, v. 66, n. 3, p. 1080, doi. 10.24996/ijs.2025.66.3.9

By:

Amer, Ola Shaher;
Alghoraibi, Ibrahim

Publication type:

Article

Eco-friendly corrosion inhibitor chitosan methionine for carbon steel in 1 M hydrochloric acid solution: experimental and theoretical approach.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-98981-2

By:

Hamza, S. F.;
Shahen, Seham;
Abdel‑karim, Amal M.;
El-Rashedy, Ahmed A.;
Hyba, Amira M.

Publication type:

Article

Synthesis of Bithiazole‐Based Poly(arylenevinylene)s via Co‐Catalyzed Hydroarylation Polyaddition and Tuning of Their Optical Properties by N‐Methylation and N‐Oxidation.

Published in:

Macromolecular Rapid Communications, 2025, v. 46, n. 9, p. 1, doi. 10.1002/marc.202401082

By:

Li, Boya;
Iwamori, Ryota;
Kuwabara, Junpei;
Yasuda, Takeshi;
Kanbara, Takaki

Publication type:

Article

Influence of end groups (4F, 4Br, 4CF3, and 4CBr3)of non-fullerene acceptor molecules on the performance of organic solar cells.

Published in:

Journal of Nanoparticle Research, 2025, v. 27, n. 4, p. 1, doi. 10.1007/s11051-025-06286-2

By:

Al-Taher, Abdulrsool H.;
Mejbel, Hussein K.;
Al-Badry, Lafy F.;
Abdul-Hassan, Wathiq S.

Publication type:

Article

Ultra-black coatings is the new black.

Published in:

Surface Engineering, 2023, v. 39, n. 6, p. 636, doi. 10.1080/02670844.2023.2248705

By:

Gopal, Lakshmi;
Sudarshan, Tirumalai

Publication type:

Article

First Principle Studies of Electronic Properties, Global Reactivity Descriptors, and Molecular Docking of Olivacine Drug.

Published in:

Macromolecular Symposia, 2024, v. 413, n. 5, p. 1, doi. 10.1002/masy.202400075

By:

Mishra, Abhinav;
Sharma, Dipendra;
Tiwari, Sugriva Nath

Publication type:

Article

A Quantum Chemical Study on the Enormously Large Nonlinear Optical Response of Doped Endohedral Superalkali Na2F and Superhalogens MF4 (M = B, Al) with CNT (C56H16) Cage.

Published in:

Macromolecular Symposia, 2024, v. 413, n. 1, p. 1, doi. 10.1002/masy.202300085

By:

Singh, Vijay;
Masanja, Paul Mathias;
Dwivedi, Apoorva;
Tiwari, Ashutosh;
Pandey, Anoop Kumar

Publication type:

Article

Superacidic Properties of Protonated PtFn (n = 1–6) and Their Ability to Form Supersalts: DFT Study.

Published in:

Macromolecular Symposia, 2024, v. 413, n. 1, p. 1, doi. 10.1002/masy.202300084

By:

Singh, Vijay;
Soni, Anil Kumar;
Shukla, Dharmesh Vikram;
Upadhyay, Ajay Kumar;
Pandey, Anoop Kumar

Publication type:

Article

A Computational Quantum Chemical Approach for Surface Assimilation Effects of Well‐Known Voltage Sensitive Potassium Channel Blockers (4‐Aminopyridine and 3,4‐Diaminopyridine) over Carbon Nanotube.

Published in:

Macromolecular Symposia, 2024, v. 413, n. 1, p. 1, doi. 10.1002/masy.202300083

By:

Pandey, Anoop Kumar;
Shukla, Shashwat;
Yadav, O. P.;
Singh, Vijay;
Dwivedi, Apoorva

Publication type:

Article

DFT and Molecular Docking Studies of Two Heterocyclic Chalcone Derivatives.

Published in:

Macromolecular Symposia, 2024, v. 413, n. 1, p. 1, doi. 10.1002/masy.202200226

By:

Shukla, Seema;
Srivastava, Anubha;
Tandon, Poonam;
Singh, Rajendra B.

Publication type:

Article

Understanding the Excited State Intramolecular Proton Transfer Phenomena of 2‐Hydroxy‐3‐Naphthaldehyde Thiosemicarbazone.

Published in:

Macromolecular Symposia, 2023, v. 407, n. 1, p. 1, doi. 10.1002/masy.202100375

By:

Sil, Akash;
Mukhopadhyay, Madhumita;
Bose, Debosreeta

Publication type:

Article

Molecular Orbital Based Design Guideline for Hypergolic Ionic Liquids.

Published in:

Propellants, Explosives, Pyrotechnics, 2015, v. 40, n. 1, p. 144, doi. 10.1002/prep.201400087

By:

Sengupta, Debasis;
Vaghjiani, Ghanshyam L.

Publication type:

Article

2‐Ethylhexyl‐4,6‐Dibromo‐3‐Cyano‐3‐Thieno[3,4‐b]Thiophene Enables Low HOMO Energy Level Polymer Donor.

Published in:

Macromolecular Chemistry & Physics, 2025, v. 226, n. 1, p. 1, doi. 10.1002/macp.202400317

By:

Wang, Lei;
Liu, Yude;
Cao, Lihua;
Zhao, Xiaohong;
Li, Haigang;
Yuan, Zhongyi

Publication type:

Article

Thieno[3,4‐c]pyrrole‐4,6‐dione‐Based Conjugated Polymers for Nonfullerene Organic Solar Cells.

Published in:

Macromolecular Chemistry & Physics, 2022, v. 223, n. 5, p. 1, doi. 10.1002/macp.202100421

By:

Yasa, Mustafa;
Toppare, Levent

Publication type:

Article

Twisted Alkylthiothien‐2‐yl Flanks and Extended Conjugation Length Synergistically Enhanced Photovoltaic Performance by Boosting Dielectric Constant and Carriers Kinetic Characteristics.

Published in:

Macromolecular Chemistry & Physics, 2021, v. 222, n. 12, p. 1, doi. 10.1002/macp.202100030

By:

Guo, Pengzhi;
Miao, Wentao;
Liu, Guanghong;
Tong, Junfeng;
Liang, Quanbin;
Zhang, Youdan;
Li, Miaomiao;
Li, Jianfeng;
Wang, Chenglong;
Wang, Ergang;
Wu, Hongbin;
Xia, Yangjun

Publication type:

Article

Synthesis and Evaluation of Charge Transport Property of Ethynylene‐Bridged Anthracene Oligomers.

Published in:

Macromolecular Chemistry & Physics, 2021, v. 222, n. 11, p. 1, doi. 10.1002/macp.202100024

By:

Zhu, Juanjuan;
Hayashi, Hironobu;
Chen, Meng;
Xiao, Chengyi;
Matsuo, Kyohei;
Aratani, Naoki;
Zhang, Lei;
Yamada, Hiroko

Publication type:

Article

Isoindigo (IID)‐Based Semiconductor with F⋯S Interaction Locked Conformation for High‐Performance Ambipolar Bottom‐Gate Top‐Contact Field‐Effect Transistors.

Published in:

Macromolecular Chemistry & Physics, 2020, v. 221, n. 18, p. 1, doi. 10.1002/macp.202000189

By:

Qiao, Xiaolan;
Wei, Qibing;
Wu, Hongzhuo;
Li, Hongxiang

Publication type:

Article

Synthesis and Characterization of Wide‐Bandgap Conjugated Polymers Consisting of Same Electron Donor and Different Electron‐Deficient Units and Their Application for Nonfullerene Polymer Solar Cells.

Published in:

Macromolecular Chemistry & Physics, 2020, v. 221, n. 10, p. 1, doi. 10.1002/macp.202000030

By:

Keshtov, Mukhamed L.;
Kuklin, Serge A.;
Konstantinov, Igor O.;
Khokhlov, Alexei R.;
Dou, Chuandong;
Sharma, Ganesh D.

Publication type:

Article

Conjugated Main Chain Azo‐Polymers Based on Polycyclic Aromatic Hydrocarbons.

Published in:

Macromolecular Chemistry & Physics, 2019, v. 220, n. 22, p. N.PAG, doi. 10.1002/macp.201900303

By:

Wiktorowicz, Szymon;
Damlin, Pia;
Salomäki, Mikko;
Kvarnström, Carita;
Tenhu, Heikki;
Aseyev, Vladimir

Publication type:

Article

Synthesis of Alkyl‐Substituted Quinoxaline‐Based Copolymers Along with Photophysical Property Modulation for Polymer Solar Cells.

Published in:

Macromolecular Chemistry & Physics, 2018, v. 219, n. 15, p. 1, doi. 10.1002/macp.201800117

By:

Kang, Yeongkwon;
Agneeswari, Rajalingam;
Lee, Jihoon;
Kwon, Ji Hyeon;
Tamilavan, Vellaiappillai;
Park, Seong Soo;
Park, Sung Heum;
Jin, Youngeup

Publication type:

Article

A Straightforward Synthesis of Chlorine‐Bearing Donor–Acceptor Alternating Copolymers with Deep Frontier Orbital Levels.

Published in:

Macromolecular Chemistry & Physics, 2014, v. 215, n. 14, p. 1388, doi. 10.1002/macp.201400131

By:

Gao, Xiang;
Shen, Jiulin;
Tu, Guoli;
Hu, Bin

Publication type:

Article

Aluminum Photosensitizers on Trial: Synthesis, Crystal Structures, Photophysical and Photobiological Properties of Tris(Dipyrrinato)Aluminum(III) Complexes with Long‐Lived Triplet States.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 19, p. 1, doi. 10.1002/chem.202404777

By:

Melissari, Zoi;
Twamley, Brendan;
Gomes‐da‐Silva, Lígia C.;
O'Brien, John E.;
Schaberle, Fábio A.;
Kingsbury, Christopher J.;
Williams, René M.;
Senge, Mathias O.

Publication type:

Article

Adjustability and Versatility of Molecular Packing Patterns in Asymmetric Coumarin Liquid Crystals Supramolecular Helical Column Structures.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 19, p. 1, doi. 10.1002/chem.202404734

By:

Duan, Yuantang;
Wu, Haixia;
Wang, Fen;
Guo, Zilong;
Yang, Yu;
Cheng, Xiaohong

Publication type:

Article

Carbamate‐Functionalized NLOphores via a Formal [2+2] Cycloaddition‐Retroelectrocyclization Strategy.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 13, p. 1, doi. 10.1002/chem.202404778

By:

Savaş, İpek;
Çelik, Mehmet Efe;
Barsella, Alberto;
Dengiz, Cagatay

Publication type:

Article

Peripheral Fusion of Carbon‐Based Aromatic Rings to B4N4‐Heteropentalene Leading to Close π‐Stacking in the Solid State.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 68, p. 1, doi. 10.1002/chem.202402862

By:

Kashida, Junki;
Shoji, Yoshiaki;
Taka, Hideo;
Ishiwari, Fumitaka;
Saeki, Akinori;
Fukushima, Takanori

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

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

Computational Design of 3D Lantern Organic Framework.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 61, p. 1, doi. 10.1002/chem.202402383

By:

Nguyen, Lam H.;
Truong, Thanh N.

Publication type:

Article

Two‐Coordinate Dinuclear Donor‐Gold(I)‐Acceptor Complexes Exhibiting Multiple Excitation Wavelength Dependent Phosphorescence.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 60, p. 1, doi. 10.1002/chem.202401203

By:

Xiong, Jinfan;
Song, Jia‐Xi;
Chang, Xiaoyong;
Song, Xiu‐Fang;
Li, Kai;
Chen, Yong

Publication type:

Article

Aromaticity in the Spectroscopic Spotlight of Hexaphyrins.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 52, p. 1, doi. 10.1002/chem.202401933

By:

Desmedt, Eline;
Casademont‐Reig, Irene;
Monreal‐Corona, Roger;
De Vleeschouwer, Freija;
Alonso, Mercedes

Publication type:

Article

Rational Molecular Design of Diketopyrrolopyrrole‐Based n‐Type and Ambipolar Polymer Semiconductors.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 47, p. 1, doi. 10.1002/chem.202401812

By:

Shen, Tao;
Jiang, Zhen;
Wang, Yang;
Liu, Yunqi

Publication type:

Article

Cover Feature: Charge‐Transfer Complexes: Halogen‐Doped Anthracene as a Case of Study (Chem. Eur. J. 41/2024).

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 41, p. 1, doi. 10.1002/chem.202402419

By:

Gilioli, Simone;
Giovanardi, Roberto;
Ferrari, Camilla;
Montecchi, Monica;
Gemelli, Andrea;
Severini, Andrea;
Roncaglia, Fabrizio;
Carella, Alberta;
Rossella, Francesco;
Vanossi, Davide;
Marchetti, Andrea;
Carmieli, Raanan;
Pasquali, Luca;
Fontanesi, Claudio

Publication type:

Article

Charge‐Transfer Complexes: Halogen‐Doped Anthracene as a Case of Study.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 41, p. 1, doi. 10.1002/chem.202400519

By:

Gilioli, Simone;
Giovanardi, Roberto;
Ferrari, Camilla;
Montecchi, Monica;
Gemelli, Andrea;
Severini, Andrea;
Roncaglia, Fabrizio;
Carella, Alberta;
Rossella, Francesco;
Vanossi, Davide;
Marchetti, Andrea;
Carmieli, Raanan;
Pasquali, Luca;
Fontanesi, Claudio

Publication type:

Article

Tandem Four‐Component Reaction to Access Fused Polycycles Exhibiting Aggregation‐Enhanced Through‐Space Charge Transfer Emission.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 39, p. 1, doi. 10.1002/chem.202400998

By:

Meng, Xin;
Zhang, Qing;
Lang, Xuteng;
Zhang, Ensheng;
Liu, Yilin;
Cao, Ziping

Publication type:

Article

In Silico Design and Characterization of a New Molecular Electride: Li@Calix[3]Pyrrole.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 38, p. 1, doi. 10.1002/chem.202400448

By:

Saha, Ranajit;
Skjelstad, Bastian Bjerkem;
Pan, Sudip

Publication type:

Article

A Fluorination Strategy and Low‐Acidity Anchoring Group in Self‐Assembled Molecules for Efficient and Stable Inverted Perovskite Solar Cells.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 33, p. 1, doi. 10.1002/chem.202400629

By:

Sun, Xiaowen;
Fan, Hua;
Xu, Xiaowei;
Li, Gongqiang;
Gu, Xiaoyu;
Luo, Dou;
Shan, Chengwei;
Yang, Qiong;
Dong, Shixing;
Miao, Chunyang;
Xie, Zheng;
Lu, Gang;
Wang, Dong Hwan;
Sun, Ping‐Ping;
Kyaw, Aung Ko Ko

Publication type:

Article

Near‐IR Capturing N‐Methylbenzene Sulfonamide‐Phenothiazine Incorporating Strong Electron Acceptor Push‐Pull Systems: Photochemical Ultrafast Carrier Dynamics.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 25, p. 1, doi. 10.1002/chem.202304313

By:

Kumar Gupta, Pankaj;
Das, Somnath;
Misra, Rajneesh;
D'Souza, Francis

Publication type:

Article

Highly Sensitive Switchable Sensors for Hydroxide on Glass Surfaces Based on Isoquinolinium-Quinolinium-substituted Acetylenes.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 22, p. 1, doi. 10.1002/chem.202304034

By:

Tombrink, Alexander;
Nagorny, Sven;
Batsyts, Sviatoslav;
Namyslo, Jan C.;
Lederle, Felix;
Hübner, Eike G.;
Adams, Jörg;
Schmidt, Andreas

Publication type:

Article

Transport Properties with Multiple Functions of Fe@C60‐GNR Single Molecule.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 18, p. 1, doi. 10.1002/chem.202303919

By:

Liu, Xiaohui;
Hu, Yangyang;
Han, Lu;
Dong, Yuqi;
Rehman, Munir Ur;
Shang, Yan;
Yang, Zhaodi;
Wang, Ya;
Pei, Lei;
Yu, Hong;
Zhang, Guiling

Publication type:

Article

(Benz)imidazo[1,2‐a]quinolinium Salts: Access via Unprecedented Regiospecific non‐AAIPEX Strategy and Study of Their Tunable Properties.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 17, p. 1, doi. 10.1002/chem.202303744

By:

Bauri, Somnath;
Ramachandran, Arya;
Rit, Arnab

Publication type:

Article

Fluorinated Polymer Donors for Nonfullerene Organic Solar Cells.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 12, p. 1, doi. 10.1002/chem.202303155

By:

Li, Dongyan;
Wang, Huijuan;
Chen, Jinming;
Wu, Qinghe

Publication type:

Article

A Conformationally Stable π‐Expanded X‐Type Double Helicene Comprising Dihydropyracylene Units with Multistage Redox Behavior.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 8, p. 1, doi. 10.1002/chem.202303336

By:

Bergner, John;
Borstelmann, Jan;
Cavinato, Luca M.;
Fuenzalida‐Werner, Juan Pablo;
Walla, Christian;
Hinrichs, Heike;
Schulze, Philipp;
Rominger, Frank;
Costa, Rubén D.;
Dreuw, Andreas;
Kivala, Milan

Publication type:

Article