Works matching DE "FRONTIER orbitals"

Results: 2429

In Silico drug evaluation by molecular docking, ADME studies and DFT calculations of 2-(6-chloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl)-N, N-dipropylacetamide.

Published in:

BMC Pharmacology & Toxicology, 2025, v. 26, n. 1, p. 1, doi. 10.1186/s40360-025-00958-4

By:

Tahiroğlu, Veysel;
Gören, Kenan;
Bağlan, Mehmet

Publication type:

Article

Synthesis, Electronic, Dynamic Optical and Adsorption (Monte Carlo and Molecular Dynamics) Properties of Cadmium Picolinate Coordination Polymer-2 (Cp-2).

Published in:

Journal of Computational Biophysics & Chemistry, 2025, v. 24, n. 10, p. 1441, doi. 10.1142/S2737416525500310

By:

Olawale, Margaret D.;
Ojo, Nathanael D.;
Oyeneyin, Oluwatoba E.;
Adimula, Vincent O.;
Siyanbola, Tolutope O.

Publication type:

Article

Elucidating the Potential of Isatin Derivatives as Antimicrobial Agents: DFT Calculations and MD Simulations.

Published in:

Journal of Computational Biophysics & Chemistry, 2025, v. 24, n. 10, p. 1347, doi. 10.1142/S2737416525500243

By:

Koyambo-Konzapa, Stève-Jonathan;
Mohamed, Dina E. M.;
Rady, Al-shimaa S. M.;
Sayed, Shaban R. M.;
El-Tayeb, Mohamed A.;
Sidhom, Peter A.;
Hegazy, Mohamed-Elamir F.;
Ibrahim, Mahmoud A. A.

Publication type:

Article

Triazine and Indancarbazole Based Bipolar Host Materials With Fluorene Bridge for Red Phosphorescent Oleds Have Excellent Device Performance.

Published in:

Chemistry - An Asian Journal, 2025, v. 20, n. 10, p. 1, doi. 10.1002/asia.202401652

By:

Liu, ZeYin;
Shi, Wei;
Wang, Xiaohua;
Zhou, Haitao;
Huang, Jinhai;
Wei, Bin;
Wang, Hua

Publication type:

Article

Enhancing Power Conversion Efficiency Above 17% Through End-group Engineering of thieno[3,2-b]thiophene and 2,4,6-triisopropylphenyl-based Nonfused-ring Electron Acceptors for Organic Photovoltaics: A DFT Insight.

Published in:

Journal of Computational Biophysics & Chemistry, 2025, v. 24, n. 9, p. 1265, doi. 10.1142/S2737416525500206

By:

Farooq, Afsa;
Khan, Muhammad Usman;
Idrees, Munazza;
Abdelbacki, Ashraf M. M.;
Ibrahim, Mahmoud A. A.

Publication type:

Article

Mechanistic and Kinetic Insights into Hydroxyl Radical-Mediated Tetracycline Transformation in Photocatalytic Oxidation Processes.

Published in:

Catalysts (2073-4344), 2025, v. 15, n. 5, p. 420, doi. 10.3390/catal15050420

By:

Liu, Juanjuan;
Sui, Tao;
Zhang, Yongcai;
Bian, He;
Lu, Yi;
Zhu, Chaosheng

Publication type:

Article

Stable narrowband blue OLEDs by modulating frontier molecular orbital levels.

Published in:

Nature Communications, 2025, v. 16, n. 1, p. 1, doi. 10.1038/s41467-025-60172-y

By:

Fan, Xiao-Chun;
Tang, Xun;
Zhang, Tong-Yuan;
Kohata, Shintaro;
Yu, Jia;
Chen, Xian-Kai;
Wang, Kai;
Hatakeyama, Takuji;
Adachi, Chihaya;
Zhang, Xiao-Hong

Publication type:

Article

Computational and experimental insights into the spectroscopy, electronic states, and molecular docking of (2S)-2,6-diaminohexanoic acid [DAHA].

Published in:

BMC Chemistry, 2025, v. 19, n. 1, p. 1, doi. 10.1186/s13065-025-01511-4

By:

Amna Sherin, T.;
Abdul Nazar, P. V.;
Savita, Sandhya;
Shahid, Mudassar;
Siddiqui, Nazia;
Javed, Saleem

Publication type:

Article

Gun–Bullet Model-Based Noncovalent Interactions Boosting Visible Light Photocatalytic Hydrogen Production in Poly Thieno[3,2-b]Thiophene/Graphitic Carbon Nitride Heterojunctions.

Published in:

Polymers (20734360), 2025, v. 17, n. 10, p. 1417, doi. 10.3390/polym17101417

By:

Li, Yong;
Tong, Jialu;
Chai, Zihao;
Wu, Yuanyuan;
Wang, Dongting;
Li, Hongbin

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

Understanding the Properties of Donor‐Acceptor Substituted Boron Difluoride 3‐Cyanoformazanate Dyes.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 30, p. 1, doi. 10.1002/chem.202500675

By:

Buguis, Francis L.;
Boyle, Paul D.;
Gilroy, Joe B.

Publication type:

Article

CO2 capture using mixed amines: experimental DFT investigation with focus on improvements in cyclic efficiency and NO interference.

Published in:

Environmental Science & Pollution Research, 2025, v. 32, n. 21, p. 12681, doi. 10.1007/s11356-025-36464-7

By:

Haris, Muhammad;
Aziz, Arif;
Sohail, Muhammad;
Sardar, Waseem

Publication type:

Article

Designing Novel Photosensitizers Based on Pyridoquinazolinone and Its TiO2-Adsorbed Complexes with Efficient Photovoltaic Performance in DSSCs: A DFT Insight.

Published in:

Journal of Electronic Materials, 2025, v. 54, n. 1, p. 531, doi. 10.1007/s11664-024-11558-z

By:

Fatima, Aliha;
Khan, Muhammad Usman;
Yaqoob, Junaid;
Mustafa, Ghulam;
Ul Hassan, Abrar;
Janjua, Muhammad Ramzan Saeed Ashraf;
Sohail, Amir;
Alotaibi, Rajeh

Publication type:

Article

Voltage Sweep Direction-Dependent Memory Characteristics in an Organic Film.

Published in:

Journal of Electronic Materials, 2025, v. 54, n. 1, p. 809, doi. 10.1007/s11664-024-11393-2

By:

Biswas, Nilima;
Bhattacharjee, Shyam Kumar;
Hussain, Syed Arshad;
Paul, Pabitra Kumar;
Bhattacharjee, Debajyoti

Publication type:

Article

Lateral Diffusion of Holes in Anodic Buffer Layers and Its Application in Organic Light-Emitting Diodes.

Published in:

Journal of Electronic Materials, 2024, v. 53, n. 12, p. 7989, doi. 10.1007/s11664-024-11414-0

By:

Ren, Yaqian;
Yi, Ming;
Liu, Weining;
Zhao, Mingyang;
Tan, Xi;
Ding, Qi;
Li, Hairong

Publication type:

Article

Effects of Metal Phthalocyanine and Naphthalocyanine on Perovskite Solar Cells.

Published in:

Journal of Electronic Materials, 2024, v. 53, n. 10, p. 6049, doi. 10.1007/s11664-024-11324-1

By:

Suzuki, Atsushi;
Ohashi, Naoki;
Oku, Takeo;
Tachikawa, Tomoharu;
Hasegawa, Tomoya;
Fukunishi, Sakiko

Publication type:

Article

Blue Light-Emitting Polymers Containing Twisted Carbazole-Based Benzothiophene-S,S-Dioxide Derivative.

Published in:

Journal of Electronic Materials, 2024, v. 53, n. 9, p. 5390, doi. 10.1007/s11664-024-11256-w

By:

Zhang, Yuhao;
Xu, Jin;
Yang, Wei

Publication type:

Article

The Impact of Different Metal Dopants on the Structural, Dielectric, and Electrical Characteristics of Bentonite: Electrical Measurements Supported by Tight-Binding Calculations.

Published in:

Journal of Electronic Materials, 2024, v. 53, n. 8, p. 4696, doi. 10.1007/s11664-024-11196-5

By:

Bashal, Ali H.

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

Core-and-Surface-Functionalized Polyphenylene Dendrimers for Solution-Processed, Pure-Blue Light-Emitting Diodes Through Surface-to-Core Energy Transfer.

Published in:

Macromolecular Rapid Communications, 2014, v. 35, n. 22, p. 1931, doi. 10.1002/marc.201400439

By:

Zhang, Guang;
Baumgarten, Martin;
Auer, Manuel;
Trattnig, Roman;
List‐Kratochvil, Emil J. W.;
Müllen, Klaus

Publication type:

Article

Doubly Bridged Anthracenes: Blue Emitters for OLEDs.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 4, p. 1, doi. 10.1002/chem.202303037

By:

Ludwig, Philipp;
Mayer, Jacob;
Ahrens, Lukas;
Rominger, Frank;
Ligorio, Giovanni;
Hermerschmidt, Felix;
List‐Kratochvil, Emil J. W.;
Freudenberg, Jan;
Bunz, Uwe H. F.

Publication type:

Article

Cyano Decoration of π‐Bridge to Boost Photoluminescence and Electroluminescence Quantum Yields of Triazine/Carbazole Based Blue TADF Emitter.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 4, p. 1, doi. 10.1002/chem.202303169

By:

Li, Huiting;
Ren, Huicai;
Wang, Jiahui;
Liu, Di;
Li, Jiuyan

Publication type:

Article

Prediction of Strong Solvatochromism in a Molecular Photocatalyst.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 1, p. 1, doi. 10.1002/chem.202302643

By:

Putra, Miftahussurur Hamidi;
Bagemihl, Benedikt;
Rau, Sven;
Groß, Axel

Publication type:

Article

Heteroditopic NHC Ligand Supported Manganese(I) Complexes: Synthesis, Characterization, and Activity as Non‐bifunctional Phosphine‐Free Catalyst for the α‐Alkylation of Nitriles.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 1, p. 1, doi. 10.1002/chem.202302504

By:

Donthireddy, Siva Nagendra Reddy;
Rit, Arnab

Publication type:

Article

The Field of Main Group Lewis Acids and Lewis Superacids: Important Basics and Recent Developments.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 1, p. 1, doi. 10.1002/chem.202302457

By:

Timoshkin, Alexey Y.

Publication type:

Article

π‐Extended Hexapyrrolylbenzenes: Exploring Charge‐Transfer Phenomena in Donor‐Acceptor Propellers.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 67, p. 1, doi. 10.1002/chem.202302429

By:

Matuszczyk, Daniel;
Lee, Yu Jin;
Kang, Seongsoo;
Chmielewski, Piotr J.;
Cybińska, Joanna;
Kim, Dongho;
Stępień, Marcin

Publication type:

Article

A Blueprint for the Stabilization of Sub‐Valent Alkaline Earth Complexes.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 54, p. 1, doi. 10.1002/chem.202301850

By:

Bowles, Alex W. J.;
Liu, Yu;
Stevens, Matthew P.;
Vitorica‐Yrezabal, Iñigo J.;
McMullin, Claire L.;
Ortu, Fabrizio

Publication type:

Article

Far‐Red Excitation Induced Electron Transfer in Bis Donor‐AzaBODIPY Push‐Pull Systems; Role of Nitrogenous Donors in Promoting Charge Separation.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 53, p. 1, doi. 10.1002/chem.202301659

By:

Alsaleh, Ajyal Z.;
Pinjari, Dilip;
Misra, Rajneesh;
D'Souza, Francis

Publication type:

Article

Xanthene‐Separated 24 π‐Electron Antiaromatic Rosarin Dimer.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 45, p. 1, doi. 10.1002/chem.202301501

By:

Lee, Seokwon;
Wang, Yuying;
Dutta, Ranjan;
Lee, Chang‐Hee;
Sessler, Jonathan L.;
Kim, Dongho

Publication type:

Article

Substituent Effects in Bioorthogonal Diels--Alder Reactions of 1,2,4,5-Tetrazines.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 29, p. 1, doi. 10.1002/chem.202300345

By:

Houszka, Nicole;
Mikula, Hannes;
Svatunek, Dennis

Publication type:

Article

Azo Appended Modified Lawsone Derived Ru‐Systems with Multi‐Redox Entities. Competitive Electronic Form and the Question of Azo Reduction.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 23, p. 1, doi. 10.1002/chem.202204049

By:

Arya, Yogita;
Kumar Bera, Sudip;
Kumar Lahiri, Goutam

Publication type:

Article

Fluorinated Dihydropentalene‐1,4‐Dione: A Strong Electron‐Accepting Unit with Organic Semiconductor Characteristics.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 17, p. 1, doi. 10.1002/chem.202203873

By:

Yokoyama, Soichi;
Ie, Yutaka

Publication type:

Article

Asymmetrical Platinum and Rhodium Dinuclear Complex Strongly Bound to Filled dz² Complexes by Unbridged Pt-Metal Bonds: Toward Heterometallic-Extended Metal Atom Chains.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 16, p. 1, doi. 10.1002/chem.202204057

By:

Kazuhiro Uemura;
Yuya Ikeda;
Atsushi Takamori;
Tomoyuki Takeyama;
Satoshi Iwatsuki

Publication type:

Article

Isomerically Pure Oxindole‐Terminated Quinoids for n‐Type Organic Thin‐Film Transistors Enabled by the Chlorination of Quinoidal Core.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 12, p. 1, doi. 10.1002/chem.202203336

By:

Lin, Linlin;
Wang, Cheng;
Deng, Yunfeng;
Geng, Yanhou

Publication type:

Article

Near‐Infrared Emissive Hypervalent Compounds with Germanium(IV)‐Fused Azobenzene π‐Conjugated Systems.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 12, p. 1, doi. 10.1002/chem.202203423

By:

Gon, Masayuki;
Yaegashi, Misao;
Tanaka, Kazuo;
Chujo, Yoshiki

Publication type:

Article

Probing a General Strategy to Break the C−C Bond of Benzene by a Cyclic (Alkyl)(Amino)Aluminyl Anion.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 8, p. 1, doi. 10.1002/chem.202203216

By:

Xu, Fangzhou;
Zhu, Jun

Publication type:

Article

Acridone‐Based Host Materials for Green Phosphorescent and Thermally Activated Delayed Fluorescent OLEDs with Low‐Efficiency Roll‐Offs.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 71, p. 1, doi. 10.1002/chem.202202269

By:

Yao, Ruijuan;
Liu, Di;
Wan, Huihui;
Mei, Yongqiang;
Wang, Jiahui;
Cai, Rui;
Zhang, Huimin;
Zhao, Yuzhen;
He, Zemin

Publication type:

Article

Pyrimidoquinazolinophenanthroline Opens Next Chapter in Design of Bridging Ligands for Artificial Photosynthesis**.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 51, p. 1, doi. 10.1002/chem.202200766

By:

Brückmann, Jannik;
Müller, Carolin;
Maisuradze, Tamar;
Mengele, Alexander K.;
Nauroozi, Djawed;
Fauth, Sven;
Gruber, Andreas;
Gräfe, Stefanie;
Leopold, Kerstin;
Kupfer, Stephan;
Dietzek‐Ivanšić, Benjamin;
Rau, Sven

Publication type:

Article

How Ionization Catalyzes Diels‐Alder Reactions.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 40, p. 1, doi. 10.1002/chem.202200987

By:

Vermeeren, Pascal;
Hamlin, Trevor A.;
Bickelhaupt, F. Matthias

Publication type:

Article

Near‐IR Intramolecular Charge Transfer in Strongly Interacting Diphenothiazene‐TCBD and Diphenothiazene‐DCNQ Push‐Pull Triads.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 25, p. 1, doi. 10.1002/chem.202200348

By:

Yadav, Indresh S.;
Jang, Youngwoo;
Rout, Yogajivan;
Thomas, Michael B.;
Misra, Rajneesh;
D'Souza, Francis

Publication type:

Article

Towards Nitrogen‐Rich N‐Heteropolycycles: Synthesis of Octaazaperopyrenes (OAPP).

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 17, p. 1, doi. 10.1002/chem.202200129

By:

Wesp, Tobias;
Bruckhoff, Tim;
Petry, Julian;
Wadepohl, Hubert;
Gade, Lutz H.

Publication type:

Article

Quadrupolar Ultrafast Charge Transfer in Diaminoazobenzene‐Bridged Perylenediimide Triads.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 13, p. 1, doi. 10.1002/chem.202104574

By:

Seetharaman, Sairaman;
Zink‐Lorre, Nathalie;
Gutiérrez‐Moreno, David;
Karr, Paul A.;
Fernández‐Lázaro, Fernando;
D'Souza, Francis

Publication type:

Article

Regioselective Fluorination of Acenes: Tailoring of Molecular Electronic Levels and Solid‐State Properties.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 7, p. 1, doi. 10.1002/chem.202103653

By:

Bischof, Daniel;
Tripp, Matthias W.;
Hofmann, Philipp E.;
Ip, Chun‐Ho;
Ivlev, Sergei I.;
Gerhard, Marina;
Koert, Ulrich;
Witte, Gregor

Publication type:

Article

Spiroconjugated Tetraaminospirenes as Donors in Color‐Tunable Charge‐Transfer Emitters with Donor‐Acceptor Structure.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 6, p. 1, doi. 10.1002/chem.202104150

By:

Grenz, David C.;
Rose, Daniel;
Wössner, Jan S.;
Wilbuer, Jennifer;
Adler, Florin;
Hermann, Mathias;
Chan, Chin‐Yiu;
Adachi, Chihaya;
Esser, Birgit

Publication type:

Article

Methane Activation by (MoO3)5O− Cluster Anions: The Importance of Orbital Orientation.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 1, p. 1, doi. 10.1002/chem.202103321

By:

Ruan, Man;
Zhao, Yan‐Xia;
Zhang, Mei‐Qi;
He, Sheng‐Gui

Publication type:

Article

Indandione‐Terminated Quinoidal Compounds for Low‐Bandgap Small Molecules with Strong Near‐Infrared Absorption: Effect of Conjugation Length on the Properties.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 69, p. 17437, doi. 10.1002/chem.202103227

By:

Sun, Lei;
Du, Tian;
Wang, Cheng;
Geng, Dongling;
Li, Lin;
Han, Yang;
Deng, Yunfeng

Publication type:

Article

Quinoid‐Aromatic Resonance for Very Small Optical Energy Gaps in Small‐Molecule Organic Semiconductors: A Naphthodithiophenedione‐oligothiophene Triad System.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 63, p. 15660, doi. 10.1002/chem.202102663

By:

Kawabata, Kohsuke;
Takimiya, Kazuo

Publication type:

Article

Dicyano‐Imidazole: A Facile Generation of Pure Blue TADF Materials for OLEDs.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 51, p. 12998, doi. 10.1002/chem.202101807

By:

Yi, Rong‐Huei;
Liu, Guan‐Yang;
Luo, Yan‐Teng;
Wang, Wei‐Yu;
Tsai, Han‐Yu;
Lin, Chien‐Hsiang;
Shen, Hsiang‐Ling;
Chang, Chih‐Hao;
Lu, Chin‐Wei

Publication type:

Article

Tetrasubstituted Peropyrenes Formed by Reductive Aromatization: Synthesis, Functionalization and Characterization.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 43, p. 11065, doi. 10.1002/chem.202101101

By:

Werner, Simon;
Vollgraff, Tobias;
Sundermeyer, Jörg

Publication type:

Article

Tunable Light‐Emission Properties of Solution‐Processable N‐Heterocyclic Carbene Cyclometalated Gold(III) Complexes for Organic Light‐Emitting Diodes.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 25, p. 7265, doi. 10.1002/chem.202100215

By:

Malmberg, Robert;
Arx, Tobias;
Hasan, Monirul;
Blacque, Olivier;
Shukla, Atul;
McGregor, Sarah K. M.;
Lo, Shih‐Chun;
Namdas, Ebinazar B.;
Venkatesan, Koushik

Publication type:

Article