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Results: 1655

G. George, O. A. Stasyuk, A. A. Voityuk, A. J. Stasyuk, M. Solà
Aromaticity controls the excited-state properties of host–guest complexes of nanohoops
Nanoscale, 2023, 15, 1221-1229
DOI: 10.1039/D2NR04037A
Keywords: Aromaticity, Electron and energy transfer, Excited states, Fullerenes, Supramolecular chemistry

Brandon J. Bloomer, Sean N. Natoli, Marc Garcia-Borràs, Jose H. Pereira, Derek B. Hu, Paul D. Adams, K. N. Houk, Douglas S. Clark, John F. Hartwig
Mechanistic and structural characterization of an iridium-containing cytochrome reveals kinetically relevant cofactor dynamics
Nat Catal, 2023, 6, 39-51
DOI: 10.1038/s41929-022-00899-9
Keywords: Catalysis, Enzyme design

LuisÁngel Turcio-García, Hugo Valdés, Antonino Arenaza-Corona, Simón Hernández-Ortega, David Morales-Morales
Electronic properties and supramolecular study of selenoureas with fluorinated-NHC ligands derived from imidazo[1,5-a ]pyridines
New J. Chem., 2023, 47, 2090-2095
DOI: 10.1039/D2NJ04699G
Keywords: Organometallics, Spectroscopy, Supramolecular chemistry

Mohamed Shehata, Aişe Ünlü, Javier Iglesias-Fernández, Sílvia Osuna, OUgur Sezerman, Emel Timucin
Brave new surfactant world revisited by thermoalkalophilic lipases: computational insights into the role of SDS as a substrate analog
Phys. Chem. Chem. Phys., 2023, 25, 2234-2247
DOI: 10.1039/d2cp05093e
Keywords: Computational chemistry, Enzyme design

Erik Díaz-Cervantes, Juvencio Robles, Miquel Solà, Marcel Swart
The peptide bond rupture mechanism in the serine proteases: an in silico sequential scale models study
Phys. Chem. Chem. Phys., 2023, 25, 8043-8049
DOI: 10.1039/D2CP04872H
Keywords: Computational chemistry, Confined space, Reaction mechanisms

Ramon Carbó-Dorca, Carlos Perelman
Boolean Hypercubes, Classification of Natural Numbers, and the Collatz Conjecture
[], 2022, 5, 80-91
DOI: 10.33187/jmsm.972781
Keywords: Molecular similarity

Tamás Gazdag, PéterJ. Mayer, PéterPál Kalapos, Tamás Holczbauer, Ouissam El Bakouri, Gábor London
Unsymmetrical Thienopentalenes: Synthesis, Optoelectronic Properties, and (Anti)aromaticity Analysis
ACS Omega, 2022, 7, 8336-8349
DOI: 10.1021/acsomega.1c05618
Keywords: Aromaticity, Catalysis, Density Functional Theory

Jordi Vila, Roger Vinardell, Miquel Solà, Anna Pla-Quintana, Anna Roglans
A Rh(I)‐Catalyzed Cascade Cyclization of 1,5‐Bisallenes and Alkynes for the Formation ofcis‐ 3,4‐Arylvinyl Pyrrolidines and Cyclopentanes
Adv Synth Catal, 2022, 364, 206-217
DOI: 10.1002/adsc.202100934
Keywords: Catalysis, Cycloaddition, Density Functional Theory, Reaction mechanisms, Sustainable Catalysis

Alessandra Cicolella, Massimo C. D’Alterio, Josep Duran, Sílvia Simon, Giovanni Talarico, Albert Poater
Combining Both Acceptorless Dehydrogenation and Borrowing Hydrogen Mechanisms in One System as Described by DFT Calculations
Adv. Theory Simul., 2022, 5, 2100566
DOI: 10.1002/adts.202100566
Keywords: Catalysis, Chemical bonding, Computational chemistry, Reaction mechanisms, Sustainable Catalysis

Lluís Blancafort
Switching between emission and photochemistry in an aggregation‐induced emitter with extended conjugation
Aggregate, 2022, 3, ASAP-
DOI: 10.1002/agt2.238
Keywords: Light-driven synthesis, Photochemistry