Zobrazeno 1 - 10
of 139
pro vyhledávání: '"Enrique M. Cabaleiro-Lago"'
Autor:
Martiño Ríos-García, Berta Fernández, Jesús Rodríguez-Otero, Enrique M. Cabaleiro-Lago, Saulo A. Vázquez
Publikováno v:
Molecules, Vol 27, Iss 5, p 1678 (2022)
Recently, we reported a new approach to develop pairwise analytical corrections to improve the description of noncovalent interactions, by approximate methods of electronic structures, such as semiempirical quantum mechanical (SQM) methods. In partic
Externí odkaz:
https://doaj.org/article/ae8f75805b864c8b8cc46b24c3716451
Publikováno v:
ACS Omega, Vol 3, Iss 12, Pp 16976-16988 (2018)
Externí odkaz:
https://doaj.org/article/bfa1e0581cb84e168ad1671012d0fedc
Publikováno v:
Physical Chemistry Chemical Physics. 24:8979-8991
The nature of the interaction in benzene-containing dimers has been analysed by means of Symmetry Adapted Perturbation Theory (SAPT). The total interaction energy and the preference for the dimers to adopt slipped structures are, apparently, conseque
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::78840fa2dd5ed458de43062267712893
https://doi.org/10.1039/d2cp00714b
https://doi.org/10.1039/d2cp00714b
Autor:
Emilio Martínez-Núñez, Berta Fernández, Saulo A. Vázquez, Sergio Pérez-Tabero, Enrique M. Cabaleiro-Lago
Publikováno v:
Journal of Chemical Theory and Computation
Minerva. Repositorio Institucional de la Universidad de Santiago de Compostela
instname
Minerva. Repositorio Institucional de la Universidad de Santiago de Compostela
instname
A new approach is presented to improve the performance of semiempirical quantum mechanical (SQM) methods in the description of noncovalent interactions. To show the strategy, the PM6 Hamiltonian was selected, although, in general, the procedure can b
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b6a102374cd96df76e16a16e2515750a
http://europepmc.org/articles/PMC8486165
http://europepmc.org/articles/PMC8486165
Publikováno v:
Physical Chemistry Chemical Physics. 22:21988-22002
Curvature and size effects in halogen interactions with extended aromatic species have been evaluated, employing computational methods, in dimers formed by dihalogens Cl2, Br2 and I2 with both planar (coronene and circumcoronene) and curved (corannul
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::49d3b750d70001fb2532fdd79572d013
https://doi.org/10.1039/d0cp03466e
https://doi.org/10.1039/d0cp03466e
Autor:
Enrique M. Cabaleiro-Lago, Berta Fernández, Roberto Rodríguez-Fernández, Jesús Rodríguez-Otero, Saulo A. Vázquez
Publikováno v:
The Journal of Chemical Physics. 158:124105
Analytical corrections were developed to improve the accuracy of the PM6 and GFN2-xTB semiempirical quantum mechanical methods for the evaluation of noncovalent interaction energies in alkanes and alkenes. We followed the approach of functional group
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ed4f15b8cda0e345dbfef09b2b419aa2
https://doi.org/10.1063/5.0140668
https://doi.org/10.1063/5.0140668
Publikováno v:
Physical Chemistry Chemical Physics. 21:16665-16675
[10]cycloparaphenylene ([10]CPP) effectively encapsulates ionic endofullerenes M+C60 (M = Li+, Na+, K+) as revealed by dispersion-corrected density functional theory methods. The interaction between [10]CPP and these fullerenes is dominated by disper
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6eb103c8c8ad3e10a4ea1a88c4bde2de
https://doi.org/10.1039/c9cp02625h
https://doi.org/10.1039/c9cp02625h
Publikováno v:
Proceedings of The 24th International Electronic Conference on Synthetic Organic Chemistry.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f6aad821a67b315d8aa57a18a4922007
https://doi.org/10.3390/ecsoc-24-08362
https://doi.org/10.3390/ecsoc-24-08362
Publikováno v:
Physical chemistry chemical physics : PCCP. 22(21)
The substituent effect in monosubstituted benzene dimers mostly follows changes on electrostatics mainly controlled by the direct interaction of the substituent and the other phenyl ring, whereas the contribution from the interacting rings is smaller
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::02cef80d7b02e0e6ae8df04c22261864
https://pubmed.ncbi.nlm.nih.gov/32441295
https://pubmed.ncbi.nlm.nih.gov/32441295
Publikováno v:
Structural Chemistry. 30:647-656
Using dispersion-corrected DFT methods, an exhaustive computational study of all possible complexes between the carbon nanorings, CNRs, [10]CPP and [6]CPPA with the fullerenes C50 and C76 was carried out. For C50, the two more favorable isomers (with
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::81ceb64f8223376b372bcf3b9cc9a3bc
https://doi.org/10.1007/s11224-018-1209-y
https://doi.org/10.1007/s11224-018-1209-y