Works matching DE "MOLECULAR orbitals"

Results: 2711

Electric Dipole Polarizability Calculation for Periodic and Non‐Periodic Systems using Atomic‐Orbitals‐based Linear Response Theory.

Published in:

Helvetica Chimica Acta, 2025, v. 108, n. 5, p. 1, doi. 10.1002/hlca.202400130

By:

Kumar, Ravi;
Luber, Sandra

Publication type:

Article

Sustainable one-pot synthesis, digital ADMET modelling, DFT analysis, molecular docking and biological screening of dibutyl((5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)(aryl)methyl) phosphonates.

Published in:

Research on Chemical Intermediates, 2025, v. 51, n. 6, p. 3317, doi. 10.1007/s11164-025-05590-9

By:

Poreddy, Sumithra;
Gundluru, Mohan;
Pothuraju, Surendra;
Bellala, Poojitha;
Arya, Jyothibabu Sajila;
Cirandur, Suresh Reddy

Publication type:

Article

Amine‐Catalyzed, α‐Iminyl Radical Cation‐Driven Organic Transformations.

Published in:

ChemCatChem, 2025, v. 17, n. 9, p. 1, doi. 10.1002/cctc.202402132

By:

Zhou, Yu‐Qiang;
Yu, Ning;
Jin, Xiao‐Kun;
Jiang, Kun;
Wei, Ye

Publication type:

Article

Electron transport in fullerene-terminated tetracene molecular junction: a DFT study.

Published in:

Bulletin of Materials Science, 2025, v. 48, n. 2, p. 1, doi. 10.1007/s12034-025-03416-3

By:

Kaur, Sukhdeep;
Kaur, Rupendeep;
Chaudhary, Saksham;
Sharma, Rahul;
Kaur, Khusveen

Publication type:

Article

Solvent effects on the electronic state of monolignol radicals as predicted by molecular orbital calculations.

Published in:

Journal of Wood Science, 2008, v. 54, n. 4, p. 308, doi. 10.1007/s10086-008-0955-7

By:

Mikiji Shigematsu;
Hiroshi Masamoto

Publication type:

Article

Adsorption Effects of Isoniazid Drug Over Carbon Nanotube (C56H16) and Ab‐Initio Molecular Dynamics Simulation (ADMP) – A Computational Quantum Chemical Approach.

Published in:

Macromolecular Symposia, 2024, v. 413, n. 5, p. 1, doi. 10.1002/masy.202400047

By:

Pandey, Anoop Kumar;
Singh, Vijay;
Mishra, Gaurav;
Dwivedi, Apoorva

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

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

Simulation of Heat Flow Curves of NC‐Based Propellants – Part 1: Determination of Reaction Enthalpies and Other Characteristics of the Reactions of NC and Stabilizer DPA Using Quantum Mechanical Methods.

Published in:

Propellants, Explosives, Pyrotechnics, 2021, v. 46, n. 8, p. 1188, doi. 10.1002/prep.202000314

By:

Itkis, Daniel G.;
Bohn, Manfred A.

Publication type:

Article

Theoretical and Experimental Study of the α‐ and β‐Phase of Diammonium 5,5′‐Bistetrazole‐1,1′‐Diolate (ABTOX).

Published in:

Propellants, Explosives, Pyrotechnics, 2020, v. 45, n. 3, p. 431, doi. 10.1002/prep.201900165

By:

Wang, Xiao Jun;
Zhang, Xiao Peng;
Wang, Xia;
Lu, Zhi Yan;
Shang, Feng Qin;
Zhao, Yun

Publication type:

Article

Erratum: Molecular Orbital Based Design Guideline for Hypergolic Ionic Liquids.

Published in:

Propellants, Explosives, Pyrotechnics, 2015, v. 40, n. 5, p. 625, doi. 10.1002/prep.201580541

By:

Sengupta, Debasis;
Vaghjiani, Ghanshyam L.

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

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

Synthesis and Characterization of Solution Processable Poly(pyrazolines).

Published in:

Macromolecular Chemistry & Physics, 2020, v. 221, n. 6, p. 1, doi. 10.1002/macp.201900457

By:

Jayalakshmi, Arumugam;
Keerthika, Nagarajan;
Ramkumar, Santhanagopal

Publication type:

Article

Polymer Electron Acceptors Based on Iso-Naphthalene Diimide Unit with High LUMO Levels.

Published in:

Macromolecular Chemistry & Physics, 2017, v. 218, n. 6, p. n/a, doi. 10.1002/macp.201600606

By:

Zhang, Sheng;
Liu, Jun;
Han, Yanchun;
Wang, Lixiang

Publication type:

Article

Synthesis and Photovoltaic Properties of New Multifused Anthradithiophene-Based Narrow-Bandgap D-A Copolymers.

Published in:

Macromolecular Chemistry & Physics, 2014, v. 215, n. 13, p. 1287, doi. 10.1002/macp.201400119

By:

Liu, Qi‐Da;
Peng, Rui‐Xiang;
Chen, Shao‐Jie;
Ai, Ling;
Wang, She‐Yu;
Liu, Zhi‐Yang;
Ge, Zi‐Yi

Publication type:

Article

'Heavy-Atom' Donor-Acceptor Conjugated Polymers.

Published in:

Macromolecular Chemistry & Physics, 2014, v. 215, n. 9, p. 811, doi. 10.1002/macp.201400042

By:

Gibson, Gregory L.;
Seferos, Dwight S.

Publication type:

Article

Syntheses of Biaxially Extended Octithiophene-Based Conjugated Copolymers for High-Open-Circuit-Voltage Photovoltaic-Cell Applications.

Published in:

Macromolecular Chemistry & Physics, 2014, v. 215, n. 7, p. 638, doi. 10.1002/macp.201300765

By:

Wu, Hung ‐ Chin;
Lai, Yi ‐ Cang;
Chiu, Yu ‐ Cheng;
Lee, Wen ‐ Ya;
Chen, Wen ‐ Chang

Publication type:

Article

Synthesis and Photovoltaic Properties of a D-A Copolymer Based on the 2,3-Di(5-hexylthiophen-2-yl)quinoxaline Acceptor Unit.

Published in:

Macromolecular Chemistry & Physics, 2014, v. 215, n. 7, p. 597, doi. 10.1002/macp.201300793

By:

Wang, Kun;
Zhang, Zhi ‐ Guo;
Fu, Qiang;
Li, Yongfang

Publication type:

Article

Carbazole-Substituted Triphenylamine and Diketopyrrolopyrrole Alternating Copolymer for Photovoltaic Cells.

Published in:

Macromolecular Chemistry & Physics, 2013, v. 214, n. 19, p. 2136, doi. 10.1002/macp.201300356

By:

Bian, Linyi;
Yang, Dong;
Yin, Liangming;
Zhang, Jian;
Tang, Weihua

Publication type:

Article

In‐situ Reduced Cu3N Nanocrystals Enable High‐Efficiency Ammonia Synthesis and Zinc‐nitrate Batteries.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 9, p. 1, doi. 10.1002/chem.202404129

By:

Chen, Shanshan;
Wang, Zhiwei;
Zhang, Quan;
Qiu, Shiming;
Liu, Yifan;
Hu, Guangzhi;
Luo, Jun;
Liu, Xijun

Publication type:

Article

Emission‐Tunable B←N Lewis Pair‐Functionalized Naphthalenes.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 8, p. 1, doi. 10.1002/chem.202403973

By:

Zhang, Yufeng;
Matler, Alexander;
Krebs, Johannes;
Krummenacher, Ivo;
Ye, Qing;
Braunschweig, Holger;
Marder, Todd B.;
Ji, Lei

Publication type:

Article

Reductive Aromatization of 5,7,12,14‐Pentacenetetrone: Approach Towards Substituted Pentacenes?

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 8, p. 1, doi. 10.1002/chem.202403929

By:

Kleykamp, Olaf A.;
Sharikow, Eugen;
Stoy, Andreas;
Xie, Xiulan;
Lichtenberg, Crispin;
Sundermeyer, Jörg

Publication type:

Article

Front Cover: Origins of Catalysis in Non‐Heme Fe(II)/2‐Oxoglutarate‐Dependent Histone Lysine Demethylase KDM4A with Differently Methylated Histone H3 Peptides (Chem. Eur. J. 3/2025).

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 3, p. 1, doi. 10.1002/chem.202580301

By:

Devadas, Sudheesh;
Thomas, Midhun George;
Rifayee, Simahudeen Bathir Jaber Sathik;
Varada, Bhargav;
White, Walter;
Sommer, Ethan;
Campbell, Kylin;
Schofield, Christopher J.;
Christov, Christo Z.

Publication type:

Article

The Quest for Stable Borozene Core in Main‐Group Capped Inverse Sandwich Complexes, [(HE)2B6H6]2− (E=B, Al, Ga, In, and Tl).

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 54, p. 1, doi. 10.1002/chem.202402410

By:

Joshi, Gaurav;
Jemmis, Eluvathingal D.

Publication type:

Article

Narrowband Blue Circularly Polarized Luminescence Emitter Based on BN‐Doped Benzo[6]helicene with Stimuli‐Responsive Properties.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 52, p. 1, doi. 10.1002/chem.202402257

By:

Liu, Meiyan;
Li, Chenglong;
Liao, Guanming;
Zhao, Fenggui;
Yao, Chunxia;
Wang, Nan;
Yin, Xiaodong

Publication type:

Article

Cation‐Stacking Approach Enabling Interconversion between Bis(xanthylium) and its Reduced Species.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 47, p. 1, doi. 10.1002/chem.202401683

By:

Kikuchi, Moto;
Tadokoro, Tomoki;
Tachibana, Takuya;
Suzuki, Shuichi;
Suzuki, Takanori;
Ishigaki, Yusuke

Publication type:

Article

Cover Feature: In Silico Design and Characterization of a New Molecular Electride: Li@Calix[3]Pyrrole (Chem. Eur. J. 38/2024).

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 38, p. 1, doi. 10.1002/chem.202401978

By:

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

Publication type:

Article

Spin‐Vibronic Coupling Controls the Intersystem Crossing of Iodine‐Substituted BODIPY Triplet Chromophores.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 4, p. 1, doi. 10.1002/chem.202303154

By:

Doležel, Jiří;
Poryvai, Anna;
Slanina, Tomáš;
Filgas, Josef;
Slavíček, Petr

Publication type:

Article

Infrared Spectroscopic and Theoretical Investigations of Group 13 Oxyfluorides OMF2 and OMF (M=B, Al, Ga, In).

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 49, p. 1, doi. 10.1002/chem.202301676

By:

Wen, Mei;
Medel, Robert;
Deng, Guohai;
Tsegaw, Yetsedaw A.;
Lu, Yan;
Riedel, Sebastian

Publication type:

Article

Insight into the Structural and Emissive Behavior of a Three‐Dimensional Americium(III) Formate Coordination Polymer.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 41, p. 1, doi. 10.1002/chem.202300077

By:

Nicholas, Aaron D.;
Arteaga, Ana;
Ducati, Lucas C.;
Buck, Edgar C.;
Autschbach, Jochen;
Surbella, Robert G.

Publication type:

Article

Effects of Central Elements on the Properties of Group 13 Dialdiminate Complexes.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 38, p. 1, doi. 10.1002/chem.202300654

By:

Aoyama, Yuto;
Sakai, Yuki;
Ito, Shunichiro;
Tanaka, Kazuo

Publication type:

Article

Electronic Structure and Aromaticity of an Unusual Cyclo[18]carbon Precursor, C18Br6.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 31, p. 1, doi. 10.1002/chem.202300348

By:

Wang, Xia;
Liu, Zeyu;
Wang, Jiaojiao;
Lu, Tian;
Xiong, Weiwei;
Yan, Xiufen;
Zhao, Mengdi;
Orozco‐Ic, Mesías

Publication type:

Article

Orbital Nature of Carboionic Monoradicals Made from Diradicals.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 27, p. 1, doi. 10.1002/chem.202300388

By:

Valdivia, Abel Cardenas;
Dai, Yasi;
Rambaldi, Filippo;
Barker, Joshua E.;
Dressler, Justin J.;
Zhou, Zheng;
Zhu, Yikun;
Wei, Zheng;
Petrukhina, Marina A.;
Haley, Michael M.;
Negri, Fabrizia;
Casado, Juan

Publication type:

Article

Double‐σ‐Bonded Close‐Shell Dimers and Peroxy‐Linked Open‐Shell Dimer Derived from a C3 Symmetric Trioxophenalenyl Neutral Diradical.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 52, p. 1, doi. 10.1002/chem.202201426

By:

Murata, Tsuyoshi;
Yoshida, Kenta;
Suzuki, Shuichi;
Ueda, Akira;
Nishida, Shinsuke;
Kawai, Junya;
Fukui, Kozo;
Sato, Kazunobu;
Takui, Takeji;
Nakasuji, Kazuhiro;
Morita, Yasushi

Publication type:

Article

Nonbonding/Bonding Molecular Orbital Regulation of Nitrogen‐Boron‐Oxygen‐embedded Blue/Green Multiresonant TADF Emitters with High Efficiency and Color Purity.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 48, p. 1, doi. 10.1002/chem.202201605

By:

Liu, Guanting;
Sasabe, Hisahiro;
Kumada, Kengo;
Arai, Hiroki;
Kido, Junji

Publication type:

Article

Front Cover: Nonbonding/Bonding Molecular Orbital Regulation of Nitrogen‐Boron‐Oxygen‐embedded Blue/Green Multiresonant TADF Emitters with High Efficiency and Color Purity (Chem. Eur. J. 48/2022).

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 48, p. 1, doi. 10.1002/chem.202202288

By:

Liu, Guanting;
Sasabe, Hisahiro;
Kumada, Kengo;
Arai, Hiroki;
Kido, Junji

Publication type:

Article

Nonbonding/Bonding Molecular Orbital Regulation of Nitrogen‐Boron‐Oxygen‐embedded Blue/Green Multiresonant TADF Emitters with High Efficiency and Color Purity.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 48, p. 1, doi. 10.1002/chem.202201605

By:

Liu, Guanting;
Sasabe, Hisahiro;
Kumada, Kengo;
Arai, Hiroki;
Kido, Junji

Publication type:

Article

Cover Feature: Ammonia Borane, NH3BH3: A Threshold Photoelectron–Photoion Coincidence Study of a Potential Hydrogen‐Storage Material (Chem. Eur. J. 42/2022).

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 42, p. 1, doi. 10.1002/chem.202201378

By:

Schleier, Domenik;
Gerlach, Marius;
Pratim Mukhopadhyay, Deb;
Karaev, Emil;
Schaffner, Dorothee;
Hemberger, Patrick;
Fischer, Ingo

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

A Carbene‐Stabilized Boryl‐Phosphinidene.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 31, p. 1, doi. 10.1002/chem.202200913

By:

Kumar Sarkar, Samir;
Kundu, Subrata;
Nazish, Mohd;
Kretsch, Johannes;
Herbst‐Irmer, Regine;
Stalke, Dietmar;
Parvathy, Parameswaran;
Parameswaran, Pattiyil;
Roesky, Herbert W.

Publication type:

Article

Electron Sharing and Anion-π Recognition in Molecular Triangular Prisms.

Published in:

Angewandte Chemie, 2013, v. 125, n. 49, p. 13338, doi. 10.1002/ange.201307984

By:

Schneebeli, Severin T.;
Frasconi, Marco;
Liu, Zhichang;
Wu, Yilei;
Gardner, Daniel M.;
Strutt, Nathan L.;
Cheng, Chuyang;
Carmieli, Raanan;
Wasielewski, Michael R.;
Stoddart, J. Fraser

Publication type:

Article

An Unstable Paramagnetic Isopolyoxomolybdate Intermediate Non-Homogeneously Reduced at Different Sites and Trapped in a Host Based on Chemical Adaptability.

Published in:

Angewandte Chemie, 2013, v. 125, n. 45, p. 11981, doi. 10.1002/ange.201305402

By:

Merca, Alice;
Garai, Somenath;
Bögge, Hartmut;
Haupt, Erhard T. K.;
Ghosh, Amrita;
López, Xavier;
Poblet, Josep M.;
Averseng, Frédéric;
Che, Michel;
Müller, Achim

Publication type:

Article

Missing Small-Bandgap Metallofullerenes: Their Isolation and Electronic Properties.

Published in:

Angewandte Chemie, 2013, v. 125, n. 45, p. 11986, doi. 10.1002/ange.201305573

By:

Wang, Zhiyong;
Nakanishi, Yusuke;
Noda, Shoko;
Niwa, Hiroyuki;
Zhang, Jinying;
Kitaura, Ryo;
Shinohara, Hisanori

Publication type:

Article

Nonfullerene Polymer Solar Cells based on a Perylene Monoimide Acceptor with a High Open-Circuit Voltage of 1.3 V.

Published in:

Advanced Functional Materials, 2017, v. 27, n. 10, p. n/a, doi. 10.1002/adfm.201603892

By:

Zhang, Youdi;
Guo, Xia;
Guo, Bing;
Su, Wenyan;
Zhang, Maojie;
Li, Yongfang

Publication type:

Article

Singlet-Triplet Splitting Energy Management via Acceptor Substitution: Complanation Molecular Design for Deep-Blue Thermally Activated Delayed Fluorescence Emitters and Organic Light-Emitting Diodes Application.

Published in:

Advanced Functional Materials, 2016, v. 26, n. 44, p. 8042, doi. 10.1002/adfm.201603520

By:

Cai, Xinyi;
Gao, Bin;
Li, Xiang‐Long;
Cao, Yong;
Su, Shi‐Jian

Publication type:

Article

Enhanced Cycling Stability of Rechargeable Li-O2 Batteries Using High-Concentration Electrolytes.

Published in:

Advanced Functional Materials, 2016, v. 26, n. 4, p. 605, doi. 10.1002/adfm.201503697

By:

Liu, Bin;
Xu, Wu;
Yan, Pengfei;
Sun, Xiuliang;
Bowden, Mark E.;
Read, Jeffrey;
Qian, Jiangfeng;
Mei, Donghai;
Wang, Chong‐Min;
Zhang, Ji‐Guang

Publication type:

Article

Rational Design of Small Molecular Donor for Solution-Processed Organic Photovoltaics with 8.1% Efficiency and High Fill Factor via Multiple Fluorine Substituents and Thiophene Bridge.

Published in:

Advanced Functional Materials, 2015, v. 25, n. 23, p. 3514, doi. 10.1002/adfm.201500190

By:

Wang, Jin‐Liang;
Yin, Qing‐Ru;
Miao, Jing‐Sheng;
Wu, Zhuo;
Chang, Zheng‐Feng;
Cao, Yue;
Zhang, Ru‐Bo;
Wang, Jie‐Yu;
Wu, Hong‐Bin;
Cao, Yong

Publication type:

Article

Molecular Heterojunctions of Oligo(phenylene ethynylene)s with Linear to Cruciform Framework.

Published in:

Advanced Functional Materials, 2015, v. 25, n. 11, p. 1700, doi. 10.1002/adfm.201404388

By:

Wei, Zhongming;
Hansen, Tim;
Santella, Marco;
Wang, Xintai;
Parker, Christian R.;
Jiang, Xingbin;
Li, Tao;
Glyvradal, Magni;
Jennum, Karsten;
Glibstrup, Emil;
Bovet, Nicolas;
Wang, Xiaowei;
Hu, Wenping;
Solomon, Gemma C.;
Nielsen, Mogens Brøndsted;
Qiu, Xiaohui;
Bjørnholm, Thomas;
Nørgaard, Kasper;
Laursen, Bo W.

Publication type:

Article

Fermi Level Pinning and Orbital Polarization Effects in Molecular Junctions: The Role of Metal Induced Gap States.

Published in:

Advanced Functional Materials, 2014, v. 24, n. 39, p. 6154, doi. 10.1002/adfm.201400809

By:

Van Dyck, Colin;
Geskin, Victor;
Cornil, Jérôme

Publication type:

Article