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Results: 1524

Mohit Chawla, Albert Poater, Pau Besalú-Sala, Kanav Kalra, Romina Oliva, Luigi Cavallo
Theoretical characterization of sulfur-to-selenium substitution in an emissive RNA alphabet: impact on H-bonding potential and photophysical properties
Phys. Chem. Chem. Phys., 2018, 20, 7676-7685
DOI: 10.1039/C7CP07656H
OpenAccess: –
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Density Functional Theory, Molecular similarity

Naeimeh Bahri-Laleh, Ahad Hanifpour, Seyed Amin Mirmohammadi, Albert Poater, Mehdi Nekoomanesh-Haghighi, Giovanni Talarico, Luigi Cavallo
Computational modeling of heterogeneous Ziegler-Natta catalysts for olefins polymerization
Progress in Polymer Science, 2018, 84, 89-114
DOI: 10.1016/j.progpolymsci.2018.06.005
OpenAccess: –
Keywords: Catalysis, Computational chemistry, Density Functional Theory, Organometallics, Reaction mechanisms

Barbara Ticconi, Arianna Colcerasa, Stefano Di Stefano, Osvaldo Lanzalunga, Andrea Lapi, Marco Mazzonna, Giorgio Olivo
Oxidative functionalization of aliphatic and aromatic amino acid derivatives with H₂ O₂ catalyzed by a nonheme imine based iron complex
RSC Adv., 2018, 8, 19144-19151
DOI: 10.1039/C8RA02879F
OpenAccess: –
Keywords: Catalysis, Electron and energy transfer, High-valent metal complexes, Oxidation, Reaction mechanisms

Anton J. Stasyuk, Miquel Solà, Alexander A. Voityuk
Reliable charge assessment on encapsulated fragment for endohedral systems
Sci. Rep., 2018, SR 8, Article Number 2882
DOI: 10.1038/s41598-018-21240-0
OpenAccess: –
Keywords: Chemical bonding, Density Functional Theory, Endohedral fullerenes, Nanocages

Andrey A. Toropov, Ramon Carbó-Dorca, Alla P. Toropova
Index of Ideality of Correlation: new possibilities to validate QSAR: a case study
Struct Chem, 2018, 29, 33-38
DOI: 10.1007/s11224-017-0997-9
OpenAccess: –
Keywords: Molecular similarity

Michael Trose, Fady Nahra, Albert Poater, David B. Cordes, Alexandra M. Z. Slawin, Luigi Cavallo, Catherine S. J. Cazin
Investigating the Structure and Reactivity of Azolyl-Based Copper(I)–NHC Complexes: The Role of the Anionic Ligand
ACS Catal, 2017, 7, 8176–8183
DOI: 10.1021/acscatal.7b02737
OpenAccess: –
Keywords: Catalysis, Chemical bonding, Computational chemistry, Predictive Chemistry, Reaction mechanisms

Olaf Cussó, Joan Serrano-Plana, Miquel Costas
Evidence of a sole oxygen atom transfer agent in asymmetric epoxidations with Fe-pdp catalysts
ACS Catal., 2017, 7, 5046-5053
DOI: 10.1021/acscatal.7b01184

Michela Milan, Giulia Carboni, Michela Salamone, Miquel Costas, Massimo Bietti
Tuning Selectivity in Aliphatic C–H Bond Oxidation of N-Alkylamides and Phthalimides Catalyzed by Manganese Complexes
ACS Catal., 2017, 7, 5903-5911
DOI: 10.1021/acscatal.7b02151

Adrian Romero-Rivera, Marc Garcia-Borràs, Sílvia Osuna
Role of Conformational Dynamics in the Evolution of Retro-Aldolase Activity
ACS Catal., 2017, 7, 8524-8532
DOI: 10.1021/acscatal.7b02954
OpenAccess: –
Keywords: Catalysis, Computational chemistry, Enzyme design, Method development, Sustainable Catalysis

Valeria Dantignana, Michela Milan, Olaf Cussó, Anna Company, Massimo Bietti, Miquel Costas
Chemoselective Aliphatic C–H Bond Oxidation Enabled by Polarity Reversal
ACS Cent. Sci., 2017, 3, 1350–1358
DOI: 10.1021/acscentsci.7b00532
OpenAccess: –
Keywords: Catalysis, Oxidation, Sustainable Catalysis