Works matching DE "ORBITAL interaction"

Results: 261

σ–σ* conjugation Across Si─O─Si Bonds.

Published in:

Macromolecular Rapid Communications, 2025, v. 46, n. 10, p. 1, doi. 10.1002/marc.202500081

By:

Zhang, Zijing;
Pilon, Cecilia;
Kaehr, Hana;
Pimbaotham, Pimjai;
Jungsuttiwong, Siriporn;
Laine, Richard M.

Publication type:

Article

Decrypting the Unusual Structure and σ-Hole Interactions of the XC(NO 2) 3 (X=F, Cl, Br, and I) Compounds Using Quasi-Atomic Orbitals.

Published in:

Molecules, 2025, v. 30, n. 9, p. 1986, doi. 10.3390/molecules30091986

By:

Guidez, Emilie B.

Publication type:

Article

Robust p‐d Orbital Coupling in PtCoIn@Pt Core–Shell Catalysts for Durable Proton Exchange Membrane Fuel Cells.

Published in:

Angewandte Chemie, 2025, v. 137, n. 19, p. 1, doi. 10.1002/ange.202501805

By:

Zhao, Lei;
Zhu, Zhaozhao;
Wang, Junjie;
Zuo, Jiayu;
Chen, Haiyuan;
Qi, Xueqiang;
Niu, Xiaobin;
Chen, Jun Song;
Wu, Rui;
Wei, Zidong

Publication type:

Article

Investigating the Multifunctional Role of Sr2FeMnO6 Double Perovskite in Spintronic and Thermoelectric Properties.

Published in:

Physica Status Solidi (B), 2025, v. 262, n. 5, p. 1, doi. 10.1002/pssb.202400562

By:

Rather, Mudasir Rashid;
Bilal, Fauqia;
Mushtaq, Aashiq;
Parvaiz, Arqum;
Hassan, Tawseef;
Ghosh, Sukanya;
Sultan, Khalid

Publication type:

Article

Less-acidic boric acid-functionalized self-assembled monolayer for mitigating NiOx corrosion for efficient all-perovskite tandem solar cells.

Published in:

Nature Communications, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41467-025-59515-6

By:

Wang, Jingnan;
Jiao, Boxin;
Tian, Ruijia;
Sun, Kexuan;
Meng, Yuanyuan;
Bai, Yang;
Lu, Xiaoyi;
Han, Bin;
Yang, Ming;
Wang, Yaohua;
Zhou, Shujing;
Pan, Haibin;
Song, Zhenhuan;
Xiao, Chuanxiao;
Liu, Chang;
Ge, Ziyi

Publication type:

Article

Unveiling the Potential of Thiophene‐Functionalized Porous Organic Polymers for Bromine Adsorption and Selective Separation from Iodine.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 14, p. 1, doi. 10.1002/chem.202404177

By:

Mondal, Bikram;
Bishal Kashyap, Akash;
Das, Gopal

Publication type:

Article

Doubly Linked Azulene Dimer: A Novel Non‐benzenoid Isomer of Perylene.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 13, p. 1, doi. 10.1002/chem.202404679

By:

Hatakenaka, Ryoji;
Urabe, Kazuma;
Ueno, So;
Yamauchi, Mitsuaki;
Mizuhata, Yoshiyuki;
Yamada, Hiroko;
Mikata, Yuji;
Kamijo, Shin;
Tani, Fumito;
Murafuji, Toshihiro

Publication type:

Article

Exohedral Diels‐Alder Reactivity of Endohedral Metallofullerene C36.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 58, p. 1, doi. 10.1002/chem.202401568

By:

Santha Bhaskaran, Athul;
Romero del Blanco, Dani;
Romero‐Rivera, Adrià;
Osuna, Sílvia;
Swart, Marcel

Publication type:

Article

Aggregation of N‐Heteropolycyclic Aromatic Molecules: The Acridine Dimer and Trimer.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 44, p. 1, doi. 10.1002/chem.202401340

By:

Germer, Stefan;
Bauer, Marco;
Hübner, Olaf;
Dreuw, Andreas;
Himmel, Hans‐Jörg

Publication type:

Article

Homochiral and Heterochiral Self‐Sorting Assemblies of Antiaromatic Ni(II) Norcorrole Dimers.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 39, p. 1, doi. 10.1002/chem.202400292

By:

Liu, Si‐Yu;
Li, Sha;
Ukai, Shusaku;
Nozawa, Ryo;
Fukui, Norihito;
Sugimori, Ryota;
Kishi, Ryohei;
Shinokubo, Hiroshi

Publication type:

Article

Controlling Diastereoselectivity in Dearomatizing Diels‐Alder Reactions of Nitroarenes with 2‐Trimethylsilyloxycyclohexadiene.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 34, p. 1, doi. 10.1002/chem.202303697

By:

Powderly, Marian;
Roseau, Mélanie;
Frison, Gilles;
Hammami, Rayhane;
Chausset‐Boissarie, Laetitia;
Harrowven, David;
Legros, Julien;
Chataigner, Isabelle

Publication type:

Article

Exploring Spin‐Orbit Effects in a [Cu6Tl]+ Nanocluster Featuring an Uncommon Tl−H Interaction.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 25, p. 1, doi. 10.1002/chem.202400390

By:

Hertler, Phoebe R.;
Yu, Xiaojuan;
Brower, Jordan D.;
Nguyen, Thuy‐Ai D.;
Wu, Guang;
Autschbach, Jochen;
Hayton, Trevor W.

Publication type:

Article

Exo‐Selective Diels–Alder Reactions.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 17, p. 1, doi. 10.1002/chem.202304371

By:

Li, Yuan‐He;
Chen, Jia‐Hua;
Yang, Zhen

Publication type:

Article

Affinity of Telluronium Chalcogen Bond Donors for Lewis Bases in Solution: A Critical Experimental‐Theoretical Joint Study.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 7, p. 1, doi. 10.1002/chem.202302933

By:

Groslambert, Loïc;
Cornaton, Yann;
Ditte, Matej;
Aubert, Emmanuel;
Pale, Patrick;
Tkatchenko, Alexandre;
Djukic, Jean‐Pierre;
Mamane, Victor

Publication type:

Article

Binding Properties of Small Electrophilic Anions [B6X5]− and [B10X9]− (X=Cl, Br, I): Activation of Small Molecules Based on π‐Backbonding.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 72, p. 1, doi. 10.1002/chem.202302247

By:

Kawa, Sebastian;
Knorke, Harald;
Jin, Jiaye;
Rohdenburg, Markus;
Asmis, Knut R.;
Tonner‐Zech, Ralf;
Bernhardt, Eduard;
Jenne, Carsten;
Finze, Maik;
Warneke, Jonas

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

Synthesis, Structural Characterization, and Bonding of Molecular Heavier Beryllium Chalcogenides.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 44, p. 1, doi. 10.1002/chem.202301418

By:

Czernetzki, Corinna;
Tröster, Tobias;
Endres, Lukas;
Endres, Franziska;
Arrowsmith, Merle;
Gärtner, Annalena;
Fantuzzi, Felipe;
Braunschweig, Holger

Publication type:

Article

High Rates of Quinone‐Alkyne Cycloaddition Reactions are Dictated by Entropic Factors.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 39, p. 1, doi. 10.1002/chem.202300231

By:

Damen, Johannes A. M.;
Escorihuela, Jorge;
Zuilhof, Han;
van Delft, Floris L.;
Albada, Bauke

Publication type:

Article

Coordination versus Insertion: On the Interaction of 5 d‐Transition Metal Carbonyl Clusters with Silver(I).

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 34, p. 1, doi. 10.1002/chem.202300908

By:

Sellin, Malte;
Seiler, Matthis;
Krossing, Ingo

Publication type:

Article

Quest of Quadruple Bonding Between Two Main‐Group Atoms in AeB− and AeC (Ae=Ca, Sr, Ba) and the Role of d Orbitals of Heavier Alkaline‐Earth Atoms in Covalent Interactions.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 30, p. 1, doi. 10.1002/chem.202300446

By:

Liu, Yu‐qian;
Wang, Meng‐hui;
Yan, Bing;
Li, Lu;
Pan, Sudip;
Cui, Zhong‐hua;
Frenking, Gernot

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

Secondary Orbital Effect Involving Fluorine is Responsible for Substrate‐Controlled Diastereodivergence in the Catalyzed syn‐aza‐Henry Reaction of α‐Fluoronitroalkanes.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 24, p. 1, doi. 10.1002/chem.202204066

By:

Smajlagic, Ivor;
Johnston, Jeffrey N.;
Dudding, Travis

Publication type:

Article

How Bases Catalyze Diels‐Alder Reactions.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 7, p. 1, doi. 10.1002/chem.202203121

By:

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

Publication type:

Article

Isolation of Elusive Phosphinidene‐Chlorotetrylenes: The Heavier Cyanogen Chloride Analogues.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 54, p. 1, doi. 10.1002/chem.202201242

By:

Nag, Ekta;
Francis, Maria;
Battuluri, Sridhar;
Sinu, Bhavya Bini;
Roy, Sudipta

Publication type:

Article

Modeling Heme Peroxidase: Heme Saddling Facilitates Reactions with Hyperperoxides To Form High‐Valent FeIV‐Oxo Species.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 52, p. 1, doi. 10.1002/chem.202201139

By:

Wu, Chang‐Quan;
Wu, Yi‐Wen;
He, Xuan‐Han;
Hong, Ruo‐Ting;
Lee, Hao‐Chien;
Feng, Kang‐Yen;
Ping‐Yu Chen, Peter

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.202201620

By:

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

Publication type:

Article

Front Cover: How Ionization Catalyzes Diels‐Alder Reactions (Chem. Eur. J. 40/2022).

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 40, p. 1, doi. 10.1002/chem.202201619

By:

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

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

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

Manipulation of Electric Field Effect by Orbital Switch.

Published in:

Advanced Functional Materials, 2016, v. 26, n. 5, p. 753, doi. 10.1002/adfm.201504036

By:

Cui, Bin;
Song, Cheng;
Mao, Haijun;
Yan, Yinuo;
Li, Fan;
Gao, Shuang;
Peng, Jingjing;
Zeng, Fei;
Pan, Feng

Publication type:

Article

DFT study of the condensation products of 2-chloro-3-formylquinolines with o-aminophenol, o-aminothiophenol and o-phenylenediamine.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 11, p. 1, doi. 10.1007/s00214-023-03052-2

By:

Benabila, Nabila;
Merouani, Hafida;
Latelli, Nadjia;
May, Abd Alghani;
Morell, Christophe;
Merzoud, Lynda;
Chermette, Henry

Publication type:

Article

Chemistry of group-10 metals monohaloalumylene complexes [TM(CO)3AlX]: a DFT study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 8, p. 1, doi. 10.1007/s00214-021-02801-5

By:

Sekar, Alagan;
Paularokiadoss, Francisxavier;
Immanuel, Selvaraj;
Christopher Jeyakumar, Thayalaraj

Publication type:

Article

Computational mechanistic study on molecular catalysis of water oxidation by cyclam ligand-based iron complex.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 10, p. N.PAG, doi. 10.1007/s00214-020-02664-2

By:

Gorantla, Koteswara Rao;
Mallik, Bhabani S.

Publication type:

Article

The formation of H···X hydrogen bond, C···X carbon-halide or Si···X tetrel bonds on the silylene-halogen dimers (X = F or Cl): intermolecular strength, molecular orbital interactions and prediction of covalency

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 8, p. N.PAG, doi. 10.1007/s00214-020-02644-6

By:

de Oliveira, Boaz Galdino;
Zabardasti, Abedien;
do Rego, Danilo Guimarães;
Pour, Mohsen Mohammad

Publication type:

Article

Coordination's preference and electronic structure of N-heterocyclic carbene–monometallic complexes: DFT evaluation of σ-bonding and π-backbonding interactions.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 7, p. 1, doi. 10.1007/s00214-020-02628-6

By:

Mokrane, Zahia;
Zouchoune, Bachir;
Zaiter, Abdallah

Publication type:

Article

Relativistic effects on the energetic stability of Pb5 clusters.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 7, p. 1, doi. 10.1007/s00214-020-02622-y

By:

Ferraro, Franklin;
Zapata-Escobar, Andy D.;
Maldonado, Alejandro F.

Publication type:

Article

Cooperative effect of hetero-nuclear MnNi+ cation enhancing C–H bond activation of cyclohexane: a theoretical study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 3, p. 1, doi. 10.1007/s00214-020-2562-7

By:

Lu, Feng;
Li, Li;
Zhang, Xiaoxia;
Nie, Yuxiu;
Geng, Zhiyuan

Publication type:

Article

Spectroscopic (FT-Raman, FT-IR, UV-Vis, and NMR) and Theoretical Analysis of 1-Methylindole: Structural Characterization, Non-Covalent Interactions, and Electronic Properties.

Published in:

Celal Bayar University Journal of Science, 2025, v. 21, n. 1, p. 35, doi. 10.18466/cbayarfbe.1554031

By:

Karaca, Çağlar

Publication type:

Article

Conformational and Substituent Effects on The Rehybridization of Boron in β‐Substituted Ethylboranes.

Published in:

Asian Journal of Organic Chemistry, 2021, v. 10, n. 6, p. 1486, doi. 10.1002/ajoc.202100167

By:

Martins, Francisco A.;
Freitas, Matheus P.

Publication type:

Article

Dopant-driven Interlayer Electronic State Coupling in Layered Bi2SeO2 Surface for Accelerating CO2 Reduction to HCOOH.

Published in:

Catalysis Letters, 2023, v. 153, n. 6, p. 1839, doi. 10.1007/s10562-022-04129-6

By:

Shan, Yun;
Sun, Xuhao;
Zhu, Yuan;
Wang, Ying;
Li, Tinghui

Publication type:

Article

New insights into pyrite-hydrogen peroxide interactions during froth flotation: experimental and DFT study.

Published in:

Physicochemical Problems of Mineral Processing, 2023, v. 59, n. 1, p. 1, doi. 10.37190/ppmp/157409

By:

Qinbo Cao;
Wenchao Yan;
Shuming Wen;
Dianwen Liu;
Yanjun Li

Publication type:

Article

An electronic origin of charge order in infinite-layer nickelates.

Published in:

Nature Communications, 2023, v. 14, n. 1, p. 1, doi. 10.1038/s41467-023-41236-3

By:

Chen, Hanghui;
Yang, Yi-feng;
Zhang, Guang-Ming;
Liu, Hongquan

Publication type:

Article

An electronic origin of charge order in infinite-layer nickelates.

Published in:

Nature Communications, 2023, v. 14, n. 1, p. 1, doi. 10.1038/s41467-023-41236-3

By:

Chen, Hanghui;
Yang, Yi-feng;
Zhang, Guang-Ming;
Liu, Hongquan

Publication type:

Article

Asymmetric gradient orbital interaction of hetero-diatomic active sites for promoting C − C coupling.

Published in:

Nature Communications, 2023, v. 14, n. 1, p. 1, doi. 10.1038/s41467-023-39580-5

By:

Wang, Jin Ming;
Zhu, Qin Yao;
Lee, Jeong Heon;
Woo, Tae Gyun;
Zhang, Yue Xing;
Jang, Woo-Dong;
Kim, Tae Kyu

Publication type:

Article

Unique Multi‐Hetero‐Interface Engineering of Fe‐Doped Co‐LDH@MoS2‐Ni3S2 Nanoflower‐Based Electrocatalyst for Overall Water‐Splitting: An Experimental and Theoretical Investigation.

Published in:

ChemSusChem, 2024, v. 17, n. 23, p. 1, doi. 10.1002/cssc.202400821

By:

Phadikar, Ujjwal;
Sanyal, Gopal;
Das, Srijib;
Kundu, Aniruddha;
Kuila, Chinmoy;
Murmu, Naresh Chandra;
Chakraborty, Brahmananda;
Kuila, Tapas

Publication type:

Article

The use of planisphere to locate planets.

Published in:

Asia-Pacific Forum on Science Learning & Teaching, 2013, v. 14, n. 1, p. 1

By:

KWOK, Ping-Wai

Publication type:

Article

Towards a complete description of the reaction mechanisms between nitrenium ions and water.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 11, p. 1, doi. 10.1007/s00894-024-06169-8

By:

Gómez, Sara;
Rojas-Valencia, Natalia;
Cappelli, Chiara;
Weinhold, Frank;
Restrepo, Albeiro

Publication type:

Article

Charge transfer interaction revisited by a Fermi-Dirac derived approach.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 9, p. 1, doi. 10.1007/s00894-024-06097-7

By:

Gayraud, Oscar;
Guégan, Frédéric

Publication type:

Article

Insight into the interaction between amino acids and SO2: Detailed bonding modes.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06083-z

By:

Yang, Yue;
Yu, Jialing;
Jiang, Xiankai;
Lai, Keqiang;
Miao, Junjian

Publication type:

Article

Ab initio investigation on the mechanism of SO2 activation by P/B intermolecular frustrated Lewis pairs.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06038-4

By:

Sinha, Swapan;
Giri, Santanab

Publication type:

Article