Works matching DE "ORBITAL interaction"

Results: 266

A tale of two codes: CUDA vs OpenACC for mass-zero constrained dynamics.

Published in:

International Journal of High Performance Computing Applications, 2025, v. 39, n. 4, p. 502, doi. 10.1177/10943420251331673

By:

Vignolo, Alessia;
Baird, Taylor James;
Spiga, Filippo;
Canevari, Claudia;
Coretti, Alessandro;
Vuilleumier, Rodolphe;
Cavalli, Andrea;
Bonella, Sara;
Decherchi, Sergio

Publication type:

Article

Tailored ozone activation on geometrical-site-dependent cobalt with selective coordination.

Published in:

Nature Communications, 2025, v. 16, n. 1, p. 1, doi. 10.1038/s41467-025-61181-7

By:

Liu, Shenning;
Wang, Yuxian;
Liu, Ya;
Chen, Peihan;
Kong, Tao;
Duan, Xiaoguang;
Chen, Chunmao;
Sun, Hongqi;
Wang, Shaobin

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

Entropic concepts in electronic structure theory.

Published in:

Foundations of Chemistry, 2014, v. 16, n. 1, p. 27, doi. 10.1007/s10698-012-9168-7

By:

Nalewajski, Roman

Publication type:

Article

Theoretical Investigation of Bond Dissociation Energies of exo -Polyhedral B–H and B–F Bonds of closo -Borate Anions [B n H n−1 X] 2− (n = 6, 10, 12; X = H, F).

Published in:

Computation, 2025, v. 13, n. 2, p. 28, doi. 10.3390/computation13020028

By:

Klyukin, Ilya N.;
Kolbunova, Anastasia V.;
Novikov, Alexander S.;
Zhizhin, Konstantin Yu.;
Kuznetsov, Nikolay T.

Publication type:

Article

Unusually Large Effects of Charge‐assisted C−H⋅⋅⋅F Hydrogen Bonds to Anionic Fluorine in Organic Solvents: Computational Study of 19F NMR Shifts versus Thermochemistry.

Published in:

ChemistryOpen, 2022, v. 11, n. 12, p. 1, doi. 10.1002/open.202200146

By:

Kaupp, Martin;
Schattenberg, Caspar J.;
Müller, Robert;
Reimann, Marc

Publication type:

Article

A Quantitative Molecular Orbital Perspective of the Chalcogen Bond.

Published in:

ChemistryOpen, 2021, v. 10, n. 4, p. 391, doi. 10.1002/open.202000323

By:

Azevedo Santos, Lucas;
Lubbe, Stephanie C. C.;
Hamlin, Trevor A.;
Ramalho, Teodorico C.;
Matthias Bickelhaupt, F.

Publication type:

Article

Stabilities, Electronic Structures, and Bonding Properties of Iron Complexes (E1E2)Fe(CO)2(CNArTripp2)2 (E1E2=BF, CO, N2, CN−, or NO+).

Published in:

ChemistryOpen, 2020, v. 9, n. 11, p. 1195, doi. 10.1002/open.202000248

By:

Pei, Gerui;
Zhao, Pei;
Xu, Song;
Zhao, Xintian;
Kong, Chuncai;
Yang, Zhimao;
Ehara, Masahiro;
Yang, Tao

Publication type:

Article

Modulation of Conformational Preferences of Heteroaromatic Ethers and Amides through Protonation and Ionization: Charge Effect.

Published in:

ChemistryOpen, 2019, v. 8, n. 7, p. 840, doi. 10.1002/open.201900208

By:

Dai, Wenshuai;
Zhang, Zhe;
Du, Yikui

Publication type:

Article

Theoretical study on the interaction of phenylalaninal with group IA (Li+, Na+, K+) and IIA (Be2+, Mg2+, Ca2+) metal cations.

Published in:

Journal of the Chinese Chemical Society, 2021, v. 68, n. 6, p. 1002, doi. 10.1002/jccs.202000383

By:

Alirezapour, Fahimeh;
Khanmohammadi, Azadeh

Publication type:

Article

Electron scattering in time-dependent density functional theory.

Published in:

European Physical Journal B: Condensed Matter, 2018, v. 91, n. 6, p. 1, doi. 10.1140/epjb/e2018-90101-2

By:

Lacombe, Lionel;
Suzuki, Yasumitsu;
Watanabe, Kazuyuki;
Maitra, Neepa T.

Publication type:

Article

Bond-breaking excitations with diverging coupling matrix of response density functional theory from highest-level functionals.

Published in:

European Physical Journal B: Condensed Matter, 2018, v. 91, n. 6, p. 1, doi. 10.1140/epjb/e2018-90088-6

By:

Van Meer, Robert;
Gritsenko, Oleg V.

Publication type:

Article

Sulfur-doping tunes p-d orbital coupling over asymmetric Zn-Sn dual-atom for boosting CO2 electroreduction to formate.

Published in:

Nature Communications, 2025, v. 16, n. 1, p. 1, doi. 10.1038/s41467-025-57573-4

By:

Peng, Bo;
She, Hao;
Wei, Zihao;
Sun, Zhiyi;
Deng, Ziwei;
Sun, Zhongti;
Chen, Wenxing

Publication type:

Article

Reply to: An approach to the resolution of the dispute on collective atomic interactions.

Published in:

Nature Communications, 2024, v. 15, n. 1, p. 1, doi. 10.1038/s41467-024-54553-y

By:

Bandeira, Nuno A. G.;
Martín Pendás, Ángel;
Foroutan-Nejad, Cina

Publication type:

Article

An approach to the resolution of dispute on collective atomic interactions.

Published in:

Nature Communications, 2024, v. 15, n. 1, p. 1, doi. 10.1038/s41467-024-54552-z

By:

Polestshuk, Pavel

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

The Chemical Bond: When Atom Size Instead of Electronegativity Difference Determines Trend in Bond Strength.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 63, p. 15616, doi. 10.1002/chem.202103544

By:

Blokker, Eva;
Sun, Xiaobo;
Poater, Jordi;
van der Schuur, J. Martijn;
Hamlin, Trevor A.;
Bickelhaupt, F. Matthias

Publication type:

Article

Making Aromatic Phosphorus Heterocycles More Basic and Nucleophilic: Synthesis, Characterization and Reactivity of the First Phosphinine Selenide.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 50, p. 12788, doi. 10.1002/chem.202102390

By:

Wossidlo, Friedrich;
Frost, Daniel S.;
Lin, Jinxiong;
Coles, Nathan T.;
Klimov, Katrin;
Weber, Manuela;
Böttcher, Tobias;
Müller, Christian

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

Mapping C−H⋅⋅⋅M Interactions in Confined Spaces: (α‐ICyDMe)Au, Ag, Cu Complexes Reveal "Contra‐electrostatic H Bonds" Masquerading as Anagostic Interactions.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 31, p. 8127, doi. 10.1002/chem.202100263

By:

Passos Gomes, Gabriel;
Xu, Guangcan;
Zhu, Xiaolei;
Chamoreau, Lise‐Marie;
Zhang, Yongmin;
Bistri‐Aslanoff, Olivia;
Roland, Sylvain;
Alabugin, Igor V.;
Sollogoub, Matthieu

Publication type:

Article

Chemical Bonding in Homoleptic Carbonyl Cations [M{Fe(CO)5}2]+ (M=Cu, Ag, Au).

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 23, p. 6936, doi. 10.1002/chem.202004041

By:

Pan, Sudip;
Gorantla, Sai Manoj N. V. T.;
Parasar, Devaborniny;
Dias, H. V. Rasika;
Frenking, Gernot

Publication type:

Article

Front Cover: The Simplest Model for Doped Poly(3,4‐ethylenedioxythiophene) (PEDOT): Single‐crystalline EDOT Dimer Radical Cation Salts (Chem. Eur. J. 22/2021).

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 22, p. 6593, doi. 10.1002/chem.202100351

By:

Kameyama, Ryohei;
Fujino, Tomoko;
Dekura, Shun;
Kawamura, Mitsuaki;
Ozaki, Taisuke;
Mori, Hatsumi

Publication type:

Article

The Simplest Model for Doped Poly(3,4‐ethylenedioxythiophene) (PEDOT): Single‐crystalline EDOT Dimer Radical Cation Salts.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 22, p. 6696, doi. 10.1002/chem.202005333

By:

Kameyama, Ryohei;
Fujino, Tomoko;
Dekura, Shun;
Kawamura, Mitsuaki;
Ozaki, Taisuke;
Mori, Hatsumi

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

Dimesitylborylethynylated Arenes: Unique Electronic and Photophysical Properties Caused by Ethynediyl (C≡C) Spacers.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 17, p. 5432, doi. 10.1002/chem.202004744

By:

Mishiba, Kentaro;
Tanaka, Yuya;
Akita, Munetaka

Publication type:

Article

Cover Feature: Bifunctional Hydrogen Bond Donor‐Catalyzed Diels–Alder Reactions: Origin of Stereoselectivity and Rate Enhancement (Chem. Eur. J. 16/2021).

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 16, p. 5054, doi. 10.1002/chem.202005344

By:

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

Publication type:

Article

Metavalent Bonding in 2D Chalcogenides: Structural Origin and Chemical Mechanisms.

Published in:

Angewandte Chemie, 2024, v. 136, n. 1, p. 1, doi. 10.1002/ange.202313852

By:

Arora, Raagya;
Waghmare, Umesh;
Rao, C. N. R.

Publication type:

Article

Titelbild: Visible Light Responsive Dinuclear Zinc Complex Consisting of Proximally Arranged Two d10‐Zinc Centers (Angew. Chem. 50/2023).

Published in:

Angewandte Chemie, 2023, v. 135, n. 50, p. 1, doi. 10.1002/ange.202315576

By:

Wada, Yoshimasa;
Maruchi, Takahiro;
Ishii, Reon;
Sunada, Yusuke

Publication type:

Article