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Results: 148

Guillem Casadevall, Cristina Duran, Miquel Estévez-Gay, Sílvia Osuna
Estimating conformational heterogeneity of tryptophan synthase with a template‐basedAlphafold2 approach
Protein Science, 2022, 31, e4426
DOI: 10.1002/pro.4426
OpenAccess: –
Keywords: Molecular Dynamics, Biocatalysis, Non-covalent interactions

Sílvia Escayola, Jordi Poater, Miguel Ramos, JesúsAntonio Luque-Urrutia, Josep Duran, Sílvia Simon, Miquel Solà, Luigi Cavallo, Steven P. Nolan, Albert Poater
Chelation enforcing a dual gold configuration in the catalytic hydroxyphenoxylation of alkynes
Appl Organomet Chem, 2021, 35, e6362
DOI: 10.1002/aoc.6362
OpenAccess: Link
Keywords: Aromaticity, Catalysis, Chemical bonding, Organometallics, Reaction mechanisms

Michele Tomasini, Josep Duran, Sílvia Simon, LuisMiguel Azofra, Albert Poater
Towards mild conditions by predictive catalysis via sterics in the Ru-catalyzed hydrogenation of thioesters
Mol. Catal., 2021, 510, 111692
DOI: 10.1016/j.mcat.2021.111692
OpenAccess: Link
Keywords: Catalysis, Chemical bonding, Computational chemistry, Reaction mechanisms, Sustainable Catalysis

Miquel Solà, Miquel Duran, Jordi Poater
The energy components of the extended transition state energy decomposition analysis are path functions: the case of water tetramer
Theor Chem Acc, 2021, 140, 33
DOI: 10.1007/s00214-021-02730-3
OpenAccess: –
Keywords: Chemical bonding, Density Functional Theory, Method development

Gerard Pareras, Dariusz Wojciech Szczepanik, Miquel Duran, Miquel Solà, Silvia Simon
Tuning the strength of the resonance-assisted hydrogen bond in acenes and phenacenes with twoo -hydroxyaldehyde groups. The importance of topology
J. Org. Chem., 2019, 23, 15538-15548
DOI: 10.1021/acs.joc.9b02526
OpenAccess: –
Keywords: Aromaticity, Chemical bonding, Density Functional Theory, Electron delocalization

Ouissam El Bakouri, Verònica Postils, Marc Garcia-Borràs, Miquel Duran, Josep M. Luis, Simone Calvello, Alessandro Soncini, Eduard Matito, Ferran Feixas, Miquel Solà
Metal Cluster Electrides: a new Type of Molecular Electrides with Delocalised Polyattractor Character
Chem. Eur. J., 2018, 24, 9853-9859
DOI: 10.1002/chem.201800878
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, Electron delocalization, Real-space analysis

Jordi Poater, Miquel Duran, Miquel Solà
Aromaticity Determines the Relative Stability of Kinked vs. Straight Topologies in Polycyclic Aromatic Hydrocarbons
Front. Chem., 2018, 6, 561
DOI: 10.3389/fchem.2018.00561
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Density Functional Theory, Electron delocalization

Gerard Pareras, Marcin Palusiak, Miquel Duran, Miquel Solà, Sílvia Simon
Tuning the Strength of the Resonance-Assisted Hydrogen Bond in o-hydroxybenzaldehyde by Substitution in the Aromatic Ring
J. Phys. Chem. A, 2018, 122, 2279–2287
DOI: 10.1021/acs.jpca.7b12066
OpenAccess: –
Keywords: Aromaticity, Chemical bonding, Density Functional Theory

Anand Kumar, Miquel Duran, Miquel Solà
Is coronene better described by Clar’s aromatic π-sextet model or by the AdNDP representation?
J. Comput. Chem., 2017, 38, 1606–1611
DOI: 10.1002/jcc.24801

Alfonso Polo, J. Duran, R. Juanola, J. Real, J. Benet-Buchholz, Miquel Solà, Albert Poater
Tuning diastereoisomerism in platinum(II) phosphino- and aminothiolato hydrido complexes
New J. Chem., 2017, 41, 3015-3028
DOI: 10.1039/C6NJ04042J