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Results: 1866

Marco Galeotti, Massimo Bietti, Miquel Costas
Catalyst and Medium Control over Rebound Pathways in Manganese-Catalyzed Methylenic C–H Bond Oxidation
J. Am. Chem. Soc., 2024, 146, 8904-8914
DOI: 10.1021/jacs.3c11555
OpenAccess: Link
Keywords: High-valent metal complexes, Homogeneous catalysis, Oxidation, Reaction mechanisms, Regioselectivite functionalization

Matteo Castelli, Filippo Marchetti, Sílvia Osuna, A. Sofia F. Oliveira, AdrianJ. Mulholland, Stefano A. Serapian, Giorgio Colombo
Decrypting Allostery in Membrane-Bound K-Ras4B Using ComplementaryIn Silico Approaches Based on Unbiased Molecular Dynamics Simulations
J. Am. Chem. Soc., 2024, 146, 901-919
DOI: 10.1021/jacs.3c11396
OpenAccess: Link
Keywords: Biocatalysis, Enzyme design

Pedro Salvador, E. Ramos-Cordoba, M. Montilla, L. Pujal, M. Gimferrer
APOST-3D: Chemical concepts from wavefunction analysis
J. Chem. Phys., 2024, 160, 172502
DOI: 10.1063/5.0206187
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Method development, Real-space analysis

Sebastian P. Sitkiewicz, Rubén R. Ferradás, Eloy Ramos-Cordoba, Robert Zaleśny, Eduard Matito, Josep M. Luis
Spurious Oscillations Caused by Density Functional Approximations: Who is to Blame? Exchange or Correlation?
J. Chem. Theory Comput., 2024, 20, 3144-3153
DOI: 10.1021/acs.jctc.3c01339
OpenAccess: Link
Keywords: Computational chemistry, Method development, Nonlinear optical properties, Spectroscopy

O. A. Stasyuk, M. Solà, A. J. Stasyuk
Host–guest complexes of perylene bisimide-based metallacage and fullerenes for efficient photoinduced charge separation
J. Mater. Chem. C, 2024, 12, 685-695
DOI: 10.1039/D3TC03412G
OpenAccess: –
Keywords: Electron and energy transfer, Nanocages, Non-covalent interactions, Photovoltaic materials, Supramolecular chemistry

O. A. Stasyuk, A. J. Stasyuk, Miquel Solà, A. A. Voityuk
Photoinduced electron transfer in host–guest complexes of double nanohoops
J. Nanostruct Chem., 2024, 14, 293-306
DOI: 10.1007/s40097-022-00518-w
OpenAccess: Link
Keywords: Electron and energy transfer, Excited states, Fullerenes, Photovoltaic materials, Supramolecular chemistry

Mesías Orozco-Ic, Luis Soriano-Agueda, Sílvia Escayola, Dage Sundholm, Gabriel Merino, Eduard Matito
Understanding Aromaticity in [5]Helicene-Bridged Cyclophanes: A Comprehensive Study
J. Org. Chem., 2024, 89, 2459-2466
DOI: 10.1021/acs.joc.3c02485
OpenAccess: –
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Nanomaterials

Nathalie Proos Vedin, Sílvia Escayola, Slavko Radenković, Miquel Solà, Henrik Ottosson
Then ,π* States of Heteroaromatics: When are They the Lowest Excited States and in What Way Can They Be Aromatic or Antiaromatic?
J. Phys. Chem. A, 2024, 128, 4493-4506
DOI: 10.1021/acs.jpca.4c02580
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Excited states, Spin states

Michele Tomasini, Tainah Dorina Marforio, Matteo Calveresi, Albert Poater, Jordi Poater
Computational Insights into the Regioselectivity of 1,3-Dipolar Cycloadditions inside Carbon Nanotubes
J. Phys. Chem. C, 2024, 128, 14961-14971
DOI: 10.1021/acs.jpcc.4c03830
OpenAccess: Link
Keywords: Chemical bonding, Confined space, Nanomaterials, Non-covalent interactions, Predictive Chemistry

Donglin Diao, Anna Baidiuk, Leo Chaussy, Iago De Assis Modenez, Xavi Ribas, Marius Réglier, Vlad Martin-Diaconescu, Paola Nava, A. Jalila Simaan, Alexandre Martinez, Cédric Colomban
Light-Induced Reactivity Switch at O₂ –Activating Bioinspired Copper(I) Complexes
JACS Au, 2024, 4, 1966-1974
DOI: 10.1021/jacsau.4c00184
OpenAccess: Link
Keywords: High-valent metal complexes, Homogeneous catalysis, Oxidation, Reaction mechanisms, Supramolecular chemistry