Results: 1726
Rubén Álvarez-Yebra, Ricard López-Coll, Núria Clos-Garrido, David Lozano, Agustí Lledó
Calix[5]arene Self-Folding Cavitands: a New Family of Bio‐Inspired Receptors with Enhanced Induced Fit Behavior
Israel Journal of Chemistry, 2023, [], e202300077
DOI: 10.1002/ijch.202300077Keywords: Confined space, Molecular Dynamics interactions, Non-covalent interactions, Supramolecular chemistry
Enric Sabater, Miquel Solà, Pedro Salvador, Diego M. Andrada
Cage‐size effects on the encapsulation of
J Comput Chem, 2023, 44, 268-277
DOI: 10.1002/jcc.26884Keywords: Chemical bonding, Confined space, Density Functional Theory, Endohedral fullerenes, Real-space analysis
Sergei F. Vyboishchikov
A quick solvation energy estimator based on electronegativity equalization
J Comput Chem, 2023, 44, 307-318
DOI: 10.1002/jcc.26894Keywords: Computational chemistry, Method development
Debraj Nath, Ramon Carbó-Dorca
Quantum similarity index and Rényi complexity ratio of Kratzer type potential and compared with that of inverse square and Coulomb type potentials
J Math Chem, 2023, 61, 435-454
DOI: 10.1007/s10910-022-01414-yKeywords: Molecular similarity
Henrik Ottosson, Bo Durbeej, Miquel Solà
Excited‐state aromaticity and antiaromaticity special issue
J of Physical Organic Chem, 2023, 36, e4468
DOI: 10.1002/poc.4468Keywords: Aromaticity, Excited states
Fangxiang Sun, Shuaimin Tan, Hou-Ji Cao, Chang-sheng Lu, Deshuang Tu, Jordi Poater, Miquel Solà, Hong Yan
Facile Construction of New Hybrid Conjugation via Boron Cage Extension
J. Am. Chem. Soc, 2023, 145, 3577-3587
DOI: 10.1021/jacs.2c12526Keywords: Aromaticity, Chemical bonding, Computational chemistry, Cycloaddition, Electron delocalization
Maria Drosou, Gerard Comas-Vilà, Frank Neese, Pedro Salvador, Dimitrios A. Pantazis
Does Serial Femtosecond Crystallography Depict State-Specific Catalytic Intermediates of the Oxygen-Evolving Complex?
J. Am. Chem. Soc., 2023, 145, 10604-10621
DOI: 10.1021/jacs.3c00489Keywords: Chemical bonding, High-valent metal complexes, Real-space analysis, Spectroscopy
Andrea Palone, Guillem Casadevall, Sergi Ruiz-Barragan, Arnau Call, Sílvia Osuna, Massimo Bietti, Miquel Costas
C–H Bonds as Functional Groups: Simultaneous Generation of Multiple Stereocenters by Enantioselective Hydroxylation at Unactivated Tertiary C–H Bonds
J. Am. Chem. Soc., 2023, 145, 15742-15753
DOI: 10.1021/jacs.2c10148Keywords: Computational chemistry, Homogeneous catalysis, Oxidation, Regioselectivite functionalization, Sustainable Catalysis
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.3c06231Keywords: 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.3c07658Keywords: Homogeneous catalysis, Oxidation, Regioselectivite functionalization, Sustainable Catalysis