Publications

More filters

Results: 1627

Sebastian P. Sitkiewicz, Mauricio Rodríguez-Mayorga, Josep M. Luis, Eduard Matito
Partition of optical properties into orbital contributions
Phys. Chem. Chem. Phys., 2019, 21, 15380-15391
DOI: 10.1039/C9CP02662B
Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties

Luis Miguel Azofra, Richard M. P. Veenboer, Laura Falivene, Sai V. C. Vummaleti, Albert Poater, Steven P. Nolan, Luigi Cavallo
Quantifying electronic similarities between NHC–gold(i ) complexes and their isolobal imidazolium precursors
Phys. Chem. Chem. Phys., 2019, 21, 15615-15622
DOI: 10.1039/c9cp02844g
Keywords: Catalysis, Chemical bonding, Computational chemistry, Density Functional Theory, Organometallics

Alexander A. Voityuk, Sergei F. Vyboishchikov
A simple COSMO-based method for calculation of hydration energies of neutral molecules
Phys. Chem. Chem. Phys., 2019, 21, 18706-18713
DOI: 10.1039/C9CP03010G
Keywords: Ab initio theory, Computational chemistry, Method development

Anton J. Stasyuk, Olga A. Stasyuk, Miquel Solà, Alexander A. Voityuk
Photoinduced electron transfer and unusual environmental effects in fullerene–Zn-porphyrin–BODIPY triads
Phys. Chem. Chem. Phys., 2019, 21, 25098-25107
DOI: 10.1039/C9CP04104D
Keywords: Density Functional Theory, Electron and energy transfer, Excited states, Fullerenes, Photochemistry

Nery Villegas-Escobar, Albert Poater, Miquel Solà, Henry F. Schaefer, Alejandro Toro-Labbé
Decomposition of the electronic activity in competing [5,6] and [6,6] cycloaddition reactions between C₆₀ and cyclopentadiene
Phys. Chem. Chem. Phys., 2019, 21, 5039-5048
DOI: 10.1039/c8cp07626j
Keywords: Chemical bonding, Computational chemistry, Cycloaddition, Density Functional Theory, Fullerenes

Miguel Claros, Alicia Casitas, Julio Lloret-Fillol
Visible-Light Reductive Cyclization of Nonactivated Alkyl Chlorides
Synlett, 2019, 30, 1496-1507
DOI: 10.1055/s-0037-1611878
Keywords: Catalysis, Photocatalysis, Photochemistry

Miquel Solà
Connecting and combining rules of aromaticity. Towards a unified theory of aromaticity
WIREs Comput Mol Sci, 2019, 9, e1404
DOI: 10.1002/wcms.1404
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Density Functional Theory, Electron delocalization

Michela Milan, Michela Salamone, Miquel Costas, Massimo Bietti
The Quest for Selectivity in Hydrogen Atom Transfer Based Aliphatic C–H Bond Oxygenation
Acc. Chem. Res., 2018, 51, 1984-1995
DOI: 10.1021/acs.accounts.8b00231
Keywords: Catalysis, High-valent metal complexes, Oxidation, Reaction mechanisms, Sustainable Catalysis

Miquel Costas, Massimo Bietti
Uncovering the Complexity of the Simplest Atom Transfer Reaction
Acc. Chem. Res., 2018, 51, 2601-2602
DOI: 10.1021/acs.accounts.8b00525
Keywords: Catalysis

Civan Avci, Amirali Yazdi, Màrius Tarrés, Elise Bernoud, Neus G. Bastús, Victor Puntes, Inhar Imaz, Xavi Ribas, Daniel Maspoch
Sequential Deconstruction–Reconstruction of Metal–Organic Frameworks: An Alternative Strategy for Synthesizing (Multi)-Layered ZIF Composites
ACS Appl. Mater. Interfaces, 2018, 10, 23952-23960
DOI: 10.1021/acsami.8b05098
Keywords: Confined space, Supramolecular chemistry