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Results: 101

Olga A. Stasyuk, Miquel Solà, Marcel Swart, Célia Fonseca Guerra, Tadeusz Marek Krygowski, Halina Szatylowicz
Effect of alkali metal cations on length and strength of hydrogen bonds in DNA base pairs
ChemPhysChem, 2020, 21, 2112-2126
DOI: 10.1002/cphc.202000434
Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, Supramolecular chemistry

Jesús A. Luque-Urrutia, Jayneil M. Kamdar, Douglas B. Grotjahn, Miquel Solà, Albert Poater
Understanding the performance of a bisphosphonate Ru water oxidation catalyst
Dalton Trans., 2020, 49, 14052-14060
DOI: 10.1039/d0dt02253e
Keywords: Catalysis, Density Functional Theory, Organometallics, Reaction mechanisms, Sustainable Catalysis

Pau Besalú-Sala, Carla Magallón, Miquel Costas, Anna Company, Josep M. Luis
Mechanistic Insights into theortho -Defluorination-Hydroxylation of 2-Halophenolates Promoted by a Bis(μ-oxo)dicopper(III) Complex
Inorg. Chem., 2020, 59, 17018–17027
DOI: 10.1021/acs.inorgchem.0c02246
Keywords: Density Functional Theory, High-valent metal complexes, Oxidation, Reaction mechanisms, Sustainable Catalysis

Sílvia Escayola, Miquel Solà, Albert Poater
Mechanism of the Facile Nitrous Oxide Fixation by Homogeneous Ruthenium Hydride Pincer Catalysts
Inorg. Chem., 2020, 59, 9374-9383
DOI: 10.1021/acs.inorgchem.0c01252
Keywords: Catalysis, Density Functional Theory, Organometallics, Reaction mechanisms, Sustainable Catalysis

Olesya Semivrazhskaya, Safwan Aroua, Maxim Yulikov, Adrian Romero-Rivera, Steven Stevenson, Marc Garcia-Borràs, Sílvia Osuna, Yoko Yamakoshi
Regioselective Synthesis and Characterization of Tris- and Tetra-Prato Adducts of M3 N@C80 (M = Y, Gd)
J. Am. Chem. Soc., 2020, 142, 12954-12965
DOI: 10.1021/jacs.9b13768
Keywords: Computational chemistry, Density Functional Theory, Endohedral fullerenes

J. Pablo Martínez, Miquel Solà
Open-Circuit Voltage of Organic Photovoltaics: A Time-Dependent and Unrestricted DFT Study in a P3HT/PCBM Complex
J. Phys. Chem. A, 2020, 124, 1300-1305
DOI: 10.1021/acs.jpca.9b10097
Keywords: Density Functional Theory, Electron and energy transfer, Endohedral fullerenes, Excited states, Photovoltaic materials

Pau Besalú-Sala, Sebastian P. Sitkiewicz, Pedro Salvador, Eduard Matito, Josep M. Luis
A new tuned range-separated density functional for the accurate calculation of second hyperpolarizabilities
Phys. Chem. Chem. Phys., 2020, 22, 11871-11880
DOI: 10.1039/D0CP01291B
Keywords: Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties, Spectroscopy

Alexander A. Voityuk, Sergei F. Vyboishchikov
Fast and accurate calculation of hydration energies of molecules and ions
Phys. Chem. Chem. Phys., 2020, 22, 14591-14598
DOI: 10.1039/d0cp02667k
Keywords: Computational chemistry, Density Functional Theory, Method development

Lorena Capdevila, Tjark H. Meyer, Steven Roldán-Gómez, Josep M. Luis, Lutz Ackermann, Xavi Ribas
Chemo-Divergent Nickel(0)-Catalyzed Arene C–F Activation with Alkynes: Unprecedented C-F/C-H Double-Insertion
ACS Catal., 2019, 9, 11074−11081
DOI: 10.1021/acscatal.9b03620
Keywords: Catalysis, Cross-coupling reactions, Density Functional Theory, Organometallics, Reaction mechanisms

Sílvia Escayola, Marc Callís, Albert Poater, Miquel Solà
Effect of Exocyclic Substituents and π-System Length on the Electronic Structure of Chichibabin Diradical(oid)s
ACS Omega, 2019, 4, 10845-10853
DOI: 10.1021/acsomega.9b00916
Keywords: Aromaticity, Chemical bonding, Density Functional Theory, Electron delocalization, Excited states

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