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Publications
Results: 71
Robert Zaleśny, Miroslav Medved’, Sebastian P. Sitkiewicz, Eduard Matito, Josep M. Luis
Can Density Functional Theory Be Trusted for High-Order Electric Properties? The Case of Hydrogen-Bonded Complexes
J. Chem. Theory Comput., 2019, 15, 3570-3579
DOI: 10.1021/acs.jctc.9b00139Keywords: Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties, Spectroscopy
Hui-Min He, Josep M. Luis, Wei-Hong Chen, Dan Yu, Ying Li, Di Wu, Wei-Ming Sun, Zhi-Ru Li
Nonlinear optical response of endohedral all-metal electride cages 2e– Mg2+ (M@E12 )2- Ca2+ (M = Ni, Pd, and Pt; E = Ge, Sn, and Pb)
J. Mater. Chem. C, 2019, 7, 645-653
DOI: 10.1039/c8tc05647aKeywords: Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties, Spectroscopy
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.9b02526Keywords: Aromaticity, Chemical bonding, Density Functional Theory, Electron delocalization
Anton J. Stasyuk, Olga A. Stasyuk, Miquel Solà, Alexander A. Voityuk
Photoinduced Charge Shift in Li+ -Doped Giant Nested Fullerenes
J. Phys. Chem. C, 2019, 123, 16525-16532
DOI: 10.1021/acs.jpcc.9b02354Keywords: Density Functional Theory, Electron and energy transfer, Excited states, Fullerenes, Photochemistry
Albert Artigas, Jordi Vila, Agustí Lledó, Miquel Solà, Anna Pla-Quintana, Anna Roglans
A Rh-Catalyzed Cycloisomerization/Diels–Alder Cascade Reaction of 1,5-Bisallenes for the Synthesis of Polycyclic Heterocycles
Org. Lett., 2019, 21, 6608-6613
DOI: 10.1021/acs.orglett.9b02032Keywords: Catalysis, Cycloaddition, Density Functional Theory, Organometallics, Reaction mechanisms
Óscar Torres, Martí Fernàndez, Àlex Díaz-Jiménez, Anna Pla-Quintana, Anna Roglans, Miquel Solà
Examining the Factors That Govern the Regioselectivity in Rhodium-Catalyzed Alkyne Cyclotrimerization
Organometallics, 2019, 38, 2853-2862
DOI: 10.1021/acs.organomet.9b00347Keywords: Catalysis, Cycloaddition, Density Functional Theory, Organometallics, Reaction mechanisms
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/C9CP02662BKeywords: 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(
Phys. Chem. Chem. Phys., 2019, 21, 15615-15622
DOI: 10.1039/c9cp02844gKeywords: Catalysis, Chemical bonding, Computational chemistry, Density Functional Theory, Organometallics
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/C9CP04104DKeywords: 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/c8cp07626jKeywords: Chemical bonding, Computational chemistry, Cycloaddition, Density Functional Theory, Fullerenes