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Results: 1856

Arnau Call, Giorgio Capocasa, Andrea Palone, Laia Vicens, Eric Aparicio, Najoua Choukairi Afailal, Nikos Siakavaras, MariaEugènia López Saló, Massimo Bietti, Miquel Costas
Highly Enantioselective Catalytic Lactonization at Nonactivated Primary and Secondaryγ -C–H Bonds
J. Am. Chem. Soc., 2023, 145, 18094-18103
DOI: 10.1021/jacs.3c06231
OpenAccess: Link
Keywords: High-valent metal complexes, Homogeneous catalysis, Oxidation, Regioselectivite functionalization, Sustainable Catalysis

Sergio Sisti, Marco Galeotti, Filippo Scarchilli, Michela Salamone, Miquel Costas, Massimo Bietti
Highly Selective C(sp³ )–H Bond Oxygenation at Remote Methylenic Sites Enabled by Polarity Enhancement
J. Am. Chem. Soc., 2023, 145, 22086-22096
DOI: 10.1021/jacs.3c07658
OpenAccess: Link
Keywords: Homogeneous catalysis, Oxidation, Regioselectivite functionalization, Sustainable Catalysis

Mayukh Bhadra, Therese Albert, Alicja Franke, Verena Josef, Ivana Ivanović-Burmazović, Marcel Swart, Pierre Moënne-Loccoz, Kenneth D. Karlin
Reductive Coupling of Nitric Oxide by Cu(I): Stepwise Formation of Mono- and Dinitrosyl SpeciesEn Route to a Cupric Hyponitrite Intermediate
J. Am. Chem. Soc., 2023, 145, 2230-2242
DOI: 10.1021/jacs.2c09874
OpenAccess: –
Keywords: Computational chemistry, Reaction mechanisms, Spectroscopy, Homogeneous catalysis

Jordi Poater, Sílvia Escayola, Albert Poater, Francesc Teixidor, Henrik Ottosson, Clara Viñas, Miquel Solà
Single─Not Double─3D-Aromaticity in an OxidizedCloso Icosahedral Dodecaiodo-Dodecaborate Cluster
J. Am. Chem. Soc., 2023, 145, 22527-22538
DOI: 10.1021/jacs.3c07335
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Excited states, Nanomaterials

Folorunsho Bright Omage, Andrea Madabeni, Amanda Resende Tucci, Pablo Andrei Nogara, Marco Bortoli, Alicedos Santos Rosa, Vivian Neuza dos Santos Ferreira, João Batista Teixeira Rocha, Milene Dias Miranda, Laura Orian
Diphenyl Diselenide and SARS-CoV-2:in silico Exploration of the Mechanisms of Inhibition of Main Protease (M^pro ) and Papain-like Protease (PL^pro )
J. Chem. Inf. Model., 2023, 63, 2226-2239
DOI: 10.1021/acs.jcim.3c00168
OpenAccess: Link
Keywords: Computational chemistry

Sergei F. Vyboishchikov
Dense Neural Network for Calculating Solvation Free Energies from Electronegativity-Equalization Atomic Charges
J. Chem. Inf. Model., 2023, 63, 6283-6292
DOI: 10.1021/acs.jcim.3c00922
OpenAccess: –
Keywords: Machine learning, Method development

Martí Gimferrer, Pedro Salvador
Exact decompositions of the total KS-DFT exchange–correlation energy into one- and two-center terms
J. Chem. Phys, 2023, 158, 234105
DOI: 10.1063/5.0142778
OpenAccess: Link
Keywords: Chemical bonding, Method development, Real-space analysis

Pau Besalú-Sala, Alexander A. Voityuk, Josep M. Luis, Miquel Solà
Effect of external electric fields in the charge transfer rates of donor–acceptor dyads: A straightforward computational evaluation
J. Chem. Phys, 2023, 158, 244111
DOI: 10.1063/5.0148941
OpenAccess: –
Keywords: Chemical bonding, Electron and energy transfer, Excited states, Method development, Photovoltaic materials

Carmelo Naim, Pau Besalú-Sala, Robert Zaleśny, Josep M. Luis, Frédéric Castet, Eduard Matito
Are Accelerated and Enhanced Wave Function Methods Accurate to Compute Static Linear and Nonlinear Optical Properties?
J. Chem. Theory Comput., 2023, 19, 1753-1764
DOI: 10.1021/acs.jctc.2c01212
OpenAccess: Link
Keywords: Computational chemistry, Nonlinear optical properties, Spectroscopy

Elizaveta F. Petrusevich, Manon H. E. Bousquet, Borys Ośmiałowski, Denis Jacquemin, Josep M. Luis, Robert Zaleśny
Cost-Effective Simulations of Vibrationally-Resolved Absorption Spectra of Fluorophores with Machine-Learning-Based Inhomogeneous Broadening
J. Chem. Theory Comput., 2023, 19, 2304-2315
DOI: 10.1021/acs.jctc.2c01285
OpenAccess: Link
Keywords: Computational chemistry, Excited states, Machine learning, Method development, Spectroscopy