Results: 140
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.1c05618Keywords: 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.202100934Keywords: Catalysis, Cycloaddition, Density Functional Theory, Reaction mechanisms, Sustainable Catalysis
Jordi Poater, Clara Viñas, David Olid, Miquel Solà, Francesc Teixidor
Aromaticity and Extrusion of Benzenoids Linked to [o‐COSAN]‐. Clar has the Answer
Angew Chem Int Ed, 2022, [], 1433-7851
DOI: 10.1002/anie.202200672Keywords: Aromaticity, Chemical bonding, Density Functional Theory, Electron delocalization
Martí Gimferrer, Sergi Danés, Eva Vos, CemB. Yildiz, Inés Corral, Anukul Jana, Pedro Salvador, DiegoM. Andrada
The oxidation state in low-valent beryllium and magnesium compounds
Chem. Sci., 2022, [], ASAP-
DOI: 10.1039/D2SC01401GKeywords: Ab initio theory, Chemical bonding, Computational chemistry, Density Functional Theory, Real-space analysis
Enric Sabater, Miquel Solà, Pedro Salvador, Diego M. Andrada
Cage‐size effects on the encapsulation of
J Comput Chem, 2022, [], ASAP-
DOI: 10.1002/jcc.26884Keywords: Chemical bonding, Confined space, Density Functional Theory, Endohedral fullerenes, Real-space analysis
Maryam Masoori, Mehdi Nekoomanesh, Sergio Posada-Pérez, Reza Rashedi, Naeimeh Bahri-Laleh
Exploring cocatalyst type effect on the Ziegler–Natta catalyzed ethylene polymerizations: experimental and DFT studies
J Polym Res, 2022, 29, ASAP-
DOI: 10.1007/s10965-022-03050-1Keywords: Catalysis, Density Functional Theory
Annette Grünwald, Bhupendra Goswami, Kevin Breitwieser, Bernd Morgenstern, Martí Gimferrer, FrankW. Heinemann, DajanaM. Momper, ChristopherW.M. Kay, Dominik Munz
Palladium Terminal Imido Complexes with Nitrene Character
J. Am. Chem. Soc., 2022, [], ASAP-
DOI: 10.1021/jacs.2c02818Keywords: Catalysis, Chemical bonding, Density Functional Theory, Real-space analysis, Spectroscopy
Jordi Vila, Miquel Solà, Anna Pla-Quintana, Anna Roglans
Highly Selective Synthesis of Seven-Membered Azaspiro Compounds by a Rh(I)-Catalyzed Cycloisomerization/Diels–Alder Cascade of 1,5-Bisallenes
J. Org. Chem., 2022, 87, 5279–5286
DOI: 10.1021/acs.joc.2c00065Keywords: Catalysis, Cycloaddition, Density Functional Theory
Anna Pla-Quintana, Anna Roglans
Cyclotrimerization takes orders from rhodium
Nat. Synth, 2022, [], ASAP-
DOI: 10.1038/s44160-022-00059-8Keywords: Catalysis, Cycloaddition, Density Functional Theory, Reaction mechanisms
Marco Bortoli, Jonatan Campeggio, Laura Orian, Mirco Zerbetto, Antonino Polimeno
Parameter free evaluation of SN 2 reaction rates for halide substitution in halomethane
Phys. Chem. Chem. Phys., 2022, 24, 7474-7480
DOI: 10.1039/d1cp05220aKeywords: Chemical bonding, Computational chemistry, Density Functional Theory, Predictive Chemistry, Reaction mechanisms