Works matching DE "MOLECULAR orbitals"

Results: 2716

Numerical Methods Combining Symmetry and Sparsity for the Calculation of Homogeneous Polynomials Defined by Tensors.

Published in:

Symmetry (20738994), 2025, v. 17, n. 5, p. 664, doi. 10.3390/sym17050664

By:

Zhang, Ting

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

Structural and Optical Properties of Defected and Exotic Calcium Monochalcogenide Nanoparticles: Insights from DFT and TD-DFT Calculations.

Published in:

Crystals (2073-4352), 2025, v. 15, n. 5, p. 392, doi. 10.3390/cryst15050392

By:

Moustris, Panagiotis G.;
Chronis, Alexandros G.;
Michos, Fotios I.;
Aravantinos-Zafiris, Nikos;
Sigalas, Mihail M.

Publication type:

Article

Coordination RC6H4S(CH2)8SC6H4R/(CuI) n Polymers (R ( n) = H (4); Me (8)): An Innocent Methyl Group that Makes the Difference.

Published in:

Macromolecular Rapid Communications, 2015, v. 36, n. 7, p. 654, doi. 10.1002/marc.201400659

By:

Harvey, Pierre D.;
Bonnot, Antoine;
Lapprand, Antony;
Strohmann, Carsten;
Knorr, Michael

Publication type:

Article

Evidence for the Chain-Growth Synthesis of Statistical π-Conjugated Donor-Acceptor Copolymers.

Published in:

Macromolecular Rapid Communications, 2015, v. 36, n. 1, p. 65, doi. 10.1002/marc.201400482

By:

Pollit, Adam A.;
Bridges, Colin R.;
Seferos, Dwight S.

Publication type:

Article

Thermally Cross-Linkable Hole Transport Polymers for Solution-Based Organic Light-Emitting Diodes.

Published in:

Macromolecular Rapid Communications, 2014, v. 35, n. 8, p. 807, doi. 10.1002/marc.201400002

By:

Cha, Seung Ji;
Cho, Se ‐ Na;
Lee, Woo ‐ Hyung;
Chung, Ha ‐ Seul;
Kang, In ‐ Nam;
Suh, Min Chul

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

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

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

Marriage of Heterobuckybowls with Triptycene: Molecular Waterwheels for Separating C60 and C70.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 20, p. 1, doi. 10.1002/chem.202200306

By:

Liu, Zhe;
Song, Wenru;
Yang, Shaojie;
Yuan, Chengshan;
Liu, Zitong;
Zhang, Hao‐Li;
Shao, Xiangfeng

Publication type:

Article

Cover Feature: Structure‐ and Interaction‐Based Design of Anti‐SARS‐CoV‐2 Aptamers (Chem. Eur. J. 12/2022).

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 12, p. 1, doi. 10.1002/chem.202200378

By:

Mironov, Vladimir;
Shchugoreva, Irina A.;
Artyushenko, Polina V.;
Morozov, Dmitry;
Borbone, Nicola;
Oliviero, Giorgia;
Zamay, Tatiana N.;
Moryachkov, Roman V.;
Kolovskaya, Olga S.;
Lukyanenko, Kirill A.;
Song, Yanling;
Merkuleva, Iuliia A.;
Zabluda, Vladimir N.;
Peters, Georgy;
Koroleva, Lyudmila S.;
Veprintsev, Dmitry V.;
Glazyrin, Yury E.;
Volosnikova, Ekaterina A.;
Belenkaya, Svetlana V.;
Esina, Tatiana I.

Publication type:

Article

Structure‐ and Interaction‐Based Design of Anti‐SARS‐CoV‐2 Aptamers.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 12, p. 1, doi. 10.1002/chem.202104481

By:

Mironov, Vladimir;
Shchugoreva, Irina A.;
Artyushenko, Polina V.;
Morozov, Dmitry;
Borbone, Nicola;
Oliviero, Giorgia;
Zamay, Tatiana N.;
Moryachkov, Roman V.;
Kolovskaya, Olga S.;
Lukyanenko, Kirill A.;
Song, Yanling;
Merkuleva, Iuliia A.;
Zabluda, Vladimir N.;
Peters, Georgy;
Koroleva, Lyudmila S.;
Veprintsev, Dmitry V.;
Glazyrin, Yury E.;
Volosnikova, Ekaterina A.;
Belenkaya, Svetlana V.;
Esina, Tatiana I.

Publication type:

Article

In‐Situ Electronegativity and the Bridging of Chemical Bonding Concepts.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 72, p. 18156, doi. 10.1002/chem.202103477

By:

Racioppi, Stefano;
Rahm, Martin

Publication type:

Article

Halogen Bonding Propensity in Solution: Direct Observation and Computational Prediction.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 62, p. 15472, doi. 10.1002/chem.202102522

By:

Bramlett, Taylor A.;
Matzger, Adam J.

Publication type:

Article

Hydrogen and Halogen Bonding in Homogeneous External Electric Fields: Modulating the Bond Strengths.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 56, p. 14042, doi. 10.1002/chem.202102284

By:

Chen, Li;
Dang, Jingshuang;
Du, Juan;
Wang, Changwei;
Mo, Yirong

Publication type:

Article

Factors Controlling the Aluminum(I)‐meta‐Selective C−H Activation in Arenes.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 48, p. 12422, doi. 10.1002/chem.202101944

By:

Cabrera‐Trujillo, Jorge Juan;
Fernández, Israel

Publication type:

Article

Cover Feature: Heterometallic d8–d10 Coupling of Rh(I) and M(0) (M=Pd, Pt) in a Sandwich Framework of π‐Conjugated Ligands (Chem. Eur. J. 41/2021).

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 41, p. 10485, doi. 10.1002/chem.202102261

By:

Inoue, Iori;
Yamamoto, Koji;
Sakaki, Shigeyoshi;
Murahashi, Tetsuro

Publication type:

Article

Heterometallic d8–d10 Coupling of Rh(I) and M(0) (M=Pd, Pt) in a Sandwich Framework of π‐Conjugated Ligands.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 41, p. 10558, doi. 10.1002/chem.202101133

By:

Inoue, Iori;
Yamamoto, Koji;
Sakaki, Shigeyoshi;
Murahashi, Tetsuro

Publication type:

Article

Lewis Acid‐Catalyzed Diels‐Alder Reactions: Reactivity Trends across the Periodic Table.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 41, p. 10610, doi. 10.1002/chem.202100522

By:

Vermeeren, Pascal;
Tiezza, Marco Dalla;
Dongen, Michelle;
Fernández, Israel;
Bickelhaupt, F. Matthias;
Hamlin, Trevor A.

Publication type:

Article

Chemical Bonding in Silicon Carbonyl Complexes.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 41, p. 10601, doi. 10.1002/chem.202100493

By:

Sergeieva, Tetiana;
Mandal, Debdeep;
Andrada, Diego M.

Publication type:

Article

Frontispiece: Fischer Carbene Complexes: A Glance at Two Decades of Research on Higher‐Order Cycloaddition Reactions.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 32, p. 1, doi. 10.1002/chem.202183261

By:

Feliciano, Alberto;
Vázquez, Juan L.;
Benítez‐Puebla, Luis J.;
Velazco‐Cabral, Iván;
Cruz Cruz, David;
Delgado, Francisco;
Vázquez, Miguel A.

Publication type:

Article

Not Carbon s–p Hybridization, but Coordination Number Determines C−H and C−C Bond Length.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 24, p. 7074, doi. 10.1002/chem.202004653

By:

Vermeeren, Pascal;
Zeist, Willem‐Jan;
Hamlin, Trevor A.;
Fonseca Guerra, Célia;
Bickelhaupt, F. Matthias

Publication type:

Article

How Oriented External Electric Fields Modulate Reactivity.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 18, p. 5683, doi. 10.1002/chem.202004906

By:

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

Publication type:

Article

Bifunctional Hydrogen Bond Donor‐Catalyzed Diels–Alder Reactions: Origin of Stereoselectivity and Rate Enhancement.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 16, p. 5180, doi. 10.1002/chem.202004496

By:

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

Publication type:

Article

Frontispiece: Distinct Helical Molecular Orbitals through Conformational Lock.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 72, p. 1, doi. 10.1002/chem.202087263

By:

Ozcelik, Ani;
Aranda, Daniel;
Gil‐Guerrero, Sara;
Pola‐Otero, Xaquín A.;
Talavera, Maria;
Wang, Liangxuan;
Behera, Santosh Kumar;
Gierschner, Johannes;
Peña‐Gallego, Ángeles;
Santoro, Fabrizio;
Pereira‐Cameselle, Raquel;
Alonso‐Gómez, J. Lorenzo

Publication type:

Article

Distinct Helical Molecular Orbitals through Conformational Lock**.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 72, p. 17342, doi. 10.1002/chem.202002561

By:

Ozcelik, Ani;
Aranda, Daniel;
Gil‐Guerrero, Sara;
Pola‐Otero, Xaquín A.;
Talavera, Maria;
Wang, Liangxuan;
Behera, Santosh Kumar;
Gierschner, Johannes;
Peña‐Gallego, Ángeles;
Santoro, Fabrizio;
Pereira‐Cameselle, Raquel;
Alonso‐Gómez, J. Lorenzo

Publication type:

Article

The Nature of Nonclassical Carbonyl Ligands Explained by Kohn–Sham Molecular Orbital Theory.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 67, p. 15690, doi. 10.1002/chem.202003768

By:

Lubbe, Stephanie C. C.;
Vermeeren, Pascal;
Fonseca Guerra, Célia;
Bickelhaupt, F. Matthias

Publication type:

Article

Planar, Stair‐Stepped, and Twisted: Modulating Structure and Photophysics in Pyrene‐ and Benzene‐Fused N‐Heterocyclic Boranes.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 44, p. 10072, doi. 10.1002/chem.202002118

By:

Krantz, Kelsie E.;
Weisflog, Sarah L.;
Frey, Nathan C.;
Yang, Wenlong;
Dickie, Diane A.;
Webster, Charles Edwin;
Gilliard, Robert J.

Publication type:

Article

The "Inverted Bonds" Revisited: Analysis of "In Silico" Models and of [1.1.1]Propellane by Using Orbital Forces.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 30, p. 6839, doi. 10.1002/chem.201904910

By:

Laplaza, Rubén;
Contreras‐Garcia, Julia;
Fuster, Franck;
Volatron, François;
Chaquin, Patrick

Publication type:

Article

Ambident Nucleophilic Substitution: Understanding Non‐HSAB Behavior through Activation Strain and Conceptual DFT Analyses.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 17, p. 3884, doi. 10.1002/chem.202000272

By:

Bettens, Tom;
Alonso, Mercedes;
De Proft, Frank;
Hamlin, Trevor A.;
Bickelhaupt, F. Matthias

Publication type:

Article

Frontispiece: Double Chalcogen Bonds: Crystal Engineering Stratagems via Diffraction and Multinuclear Solid‐State Magnetic Resonance Spectroscopy.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 15, p. 1, doi. 10.1002/chem.202081563

By:

Kumar, Vijith;
Xu, Yijue;
Bryce, David L.

Publication type:

Article

Double Chalcogen Bonds: Crystal Engineering Stratagems via Diffraction and Multinuclear Solid‐State Magnetic Resonance Spectroscopy.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 15, p. 3275, doi. 10.1002/chem.201904795

By:

Kumar, Vijith;
Xu, Yijue;
Bryce, David L.

Publication type:

Article

Distortion‐Controlled Redshift of Organic Dye Molecules.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 9, p. 2080, doi. 10.1002/chem.201905355

By:

Narsaria, Ayush K.;
Poater, Jordi;
Fonseca Guerra, Célia;
Ehlers, Andreas W.;
Hamlin, Trevor A.;
Lammertsma, Koop;
Bickelhaupt, F. Matthias

Publication type:

Article

Ab Initio Analysis of Metal–Ligand Bonding in An(COT)2 with An=Th, U in Their Ground‐ and Core‐Excited States.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 8, p. 1776, doi. 10.1002/chem.201904166

By:

Ganguly, Gaurab;
Sergentu, Dumitru‐Claudiu;
Autschbach, Jochen

Publication type:

Article

Frontispiece: History and Future of Dative Bonds.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 4, p. N.PAG, doi. 10.1002/chem.202080461

By:

Nandi, Ashim;
Kozuch, Sebastian

Publication type:

Article

History and Future of Dative Bonds.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 4, p. 759, doi. 10.1002/chem.201903736

By:

Nandi, Ashim;
Kozuch, Sebastian

Publication type:

Article

Monomeric Chini-Type Triplatinum Clusters Featuring Dianionic and Radical-Anionic π*-Systems.

Published in:

Angewandte Chemie, 2016, v. 128, n. 32, p. 9399, doi. 10.1002/ange.201604903

By:

Barnett, Brandon R.;
Rheingold, Arnold L.;
Figueroa, Joshua S.

Publication type:

Article

John D. Roberts: In His Own Words and Those of His Friends.

Published in:

Angewandte Chemie, 2015, v. 127, n. 52, p. 16132, doi. 10.1002/ange.201502679

By:

Seeman, Jeffrey I.

Publication type:

Article

Six-Coordinate Group 13 Complexes: The Role of d Orbitals and Electron-Rich Multi-Center Bonding.

Published in:

Angewandte Chemie, 2015, v. 127, n. 41, p. 12202, doi. 10.1002/ange.201504864

By:

Goesten, Maarten G.;
Fonseca Guerra, Célia;
Kapteijn, Freek;
Gascon, Jorge;
Bickelhaupt, F. Matthias

Publication type:

Article

Reversible Switching of Redox-Active Molecular Orbitals and Electron Transfer Pathways in CuA Sites of Cytochrome c Oxidase.

Published in:

Angewandte Chemie, 2015, v. 127, n. 33, p. 9691, doi. 10.1002/ange.201504188

By:

Zitare, Ulises;
Alvarez ‐ Paggi, Damián;
Morgada, Marcos N.;
Abriata, Luciano A.;
Vila, Alejandro J.;
Murgida, Daniel H.

Publication type:

Article