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Results: 981

Slavko Radenković, Miquel Solà
Aromaticity of Osmaacenes in Their Lowest-Lying Singlet and Triplet States
Inorg. Chem., 2022, 62, 9578-9588
DOI: 10.1021/acs.inorgchem.3c01029
Keywords: Aromaticity, Chemical bonding, Excited states, Spin states

Małgorzata Domagała, Sílvia Simon, Marcin Palusiak
Resonance-Assisted Hydrogen Bond—Revisiting the Original Concept in the Context of Its Criticism in the Literature
Int. J. Mol., 2022, 23, 233
DOI: 10.3390/ijms23010233
Keywords: Chemical bonding, Electron delocalization

Yue Fu, Heyu Chen, Wenzhen Fu, Marc Garcia-Borràs, Yang Yang, Peng Liu
Engineered P450 Atom-Transfer Radical Cyclases are Bifunctional Biocatalysts: Reaction Mechanism and Origin of Enantioselectivity
J. Am. Chem. Soc., 2022, 144, 13344-13355
DOI: 10.1021/jacs.2c04937
Keywords: Catalysis, Computational chemistry, Confined space, Enzyme design, Metalloproteins

Jordi Soler, Sebastian Gergel, Cindy Klaus, StephanC. Hammer, Marc Garcia-Borràs
Enzymatic Control over Reactive Intermediates Enables Direct Oxidation of Alkenes to Carbonyls by a P450 Iron-Oxo Species
J. Am. Chem. Soc., 2022, 144, 15954-15968
DOI: 10.1021/jacs.2c02567
Keywords: Catalysis, Computational chemistry, Confined space, Enzyme design, Metalloproteins

Zhen Liu, Zi-Yang Qin, Ledong Zhu, Soumitra V. Athavale, Arkajyoti Sengupta, Zhi-Jun Jia, Marc Garcia-Borràs, K.N. Houk, FrancesH. Arnold
An Enzymatic Platform for Primary Amination of 1-Aryl-2-alkyl Alkynes
J. Am. Chem. Soc., 2022, 144, 80-85
DOI: 10.1021/jacs.1c11340
Keywords: Enzyme design, Metalloproteins

Ouissam El Bakouri, Dariusz W. Szczepanik, Kjell Jorner, Rabia Ayub, Patrick Bultinck, Miquel Solà, Henrik Ottosson
Three-Dimensional Fully π-Conjugated Macrocycles: When 3D-Aromatic and When 2D-Aromatic-in-3D?
J. Am. Chem. Soc., 2022, 144, 8560-8576
DOI: 10.1021/jacs.1c13478
Keywords: Aromaticity, Chemical bonding, Fullerenes, Nanocages

Miquel Solà, F. Matthias Bickelhaupt
Particle on a Ring Model for Teaching the Origin of the Aromatic Stabilization Energy and the Hückel and Baird Rules
J. Chem. Educ., 2022, 10, 3497–3501
DOI: 10.1021/acs.jchemed.2c00523
Keywords: Aromaticity, Chemical bonding, Excited states

Mohammadreza Mehdizadeh, Samahe Sadjadi, Albert Poater, AmirMohammad Mansouri, Naeimeh Bahri-Laleh
Molecular modelling aided catalyst design for PAO oils hydrofinishing
J. Mol. Liq., 2022, 352, 118675
DOI: 10.1016/j.molliq.2022.118675
Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms

O. A. Stasyuk, A. J. Stasyuk, Miquel Solà, A. A. Voityuk
Photoinduced electron transfer in host–guest complexes of double nanohoops
J. Nanostruct Chem., 2022, [], ASAP-

DOI: 10.1007/s40097-022-00518-w
Keywords: Electron and energy transfer, Excited states, Fullerenes, Photovoltaic materials, Supramolecular chemistry

Alex Iglesias-Reguant, Judyta Zielak-Milewska, Tomasz Misiaszek, Robert Zaleśny, Josep M. Luis, Borys Ośmiałowski
Unveiling Halogen-Bonding Interactions between a Pyridine-Functionalized Fluoroborate Dye and Perfluorohaloarenes with Fluorescence Spectroscopy
J. Org. Chem., 2022, 87, 15159-15165
DOI: 10.1021/acs.joc.2c01660
Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Non-covalent interactions, Spectroscopy