Zobrazeno 1 - 10
of 45
pro vyhledávání: '"Josep M. Oliva-Enrich"'
Publikováno v:
Scientific Reports, Vol 13, Iss 1, Pp 1-11 (2023)
Abstract The reactivity of a B3P3-doped hexa-cata-hexabenzocoronene, as a model of nanographene (B3P3-NG), towards carbon dioxide was studied at the DFT M06-2X/6-311++G(3df,3pd)//M06-2X/6-31+G* level of theory. This compound can be classified as a po
Externí odkaz:
https://doaj.org/article/96cb9dc7913b49dcaf2295af4800fd3f
Publikováno v:
Chemistry, Vol 3, Iss 1, Pp 28-38 (2021)
By following the intrinsic reaction coordinate connecting transition states with energy minima on the potential energy surface, we have determined the reaction steps connecting three-dimensional hexaborane(12) with unknown planar two-dimensional hexa
Externí odkaz:
https://doaj.org/article/aa8b8a71180b40559919f339e0dcd0a3
Autor:
Alfonso Saiz-Lopez, Sebastian P. Sitkiewicz, Daniel Roca-Sanjuán, Josep M. Oliva-Enrich, Juan Z. Dávalos, Rafael Notario, Martin Jiskra, Yang Xu, Feiyue Wang, Colin P. Thackray, Elsie M. Sunderland, Daniel J. Jacob, Oleg Travnikov, Carlos A. Cuevas, A. Ulises Acuña, Daniel Rivero, John M. C. Plane, Douglas E. Kinnison, Jeroen E. Sonke
Publikováno v:
Nature Communications, Vol 13, Iss 1, Pp 1-1 (2022)
Externí odkaz:
https://doaj.org/article/6a3d018c54334530a09135d3215b7a22
Autor:
Alfonso Saiz-Lopez, Sebastian P. Sitkiewicz, Daniel Roca-Sanjuán, Josep M. Oliva-Enrich, Juan Z. Dávalos, Rafael Notario, Martin Jiskra, Yang Xu, Feiyue Wang, Colin P. Thackray, Elsie M. Sunderland, Daniel J. Jacob, Oleg Travnikov, Carlos A. Cuevas, A. Ulises Acuña, Daniel Rivero, John M. C. Plane, Douglas E. Kinnison, Jeroen E. Sonke
Publikováno v:
Nature Communications, Vol 9, Iss 1, Pp 1-9 (2018)
Reduction of gaseous Hg(II) compounds drives atmospheric mercury wet and dry deposition to Earth surface ecosystems. Global Hg models assume this reduction takes place in clouds. Here the authors report a new gas-phase Hg photochemical mechanism that
Externí odkaz:
https://doaj.org/article/eae85893d2da4cf39b5be44bd3083594
Publikováno v:
Crystals, Vol 11, Iss 4, p 391 (2021)
High-level quantum-chemical computations (G4MP2) are carried out in the study of complexes featuring tetrel bonding between the carbon atom in the carbenoid CB11H11—obtained by hydride removal in the C-H bond of the known closo-monocarbadodecaborat
Externí odkaz:
https://doaj.org/article/aa55cd120a42484ea0c9c3153dec8770
Autor:
Ibon Alkorta, José Elguero, Josep M. Oliva-Enrich, Manuel Yáñez, Otilia Mó, M. Merced Montero-Campillo
Publikováno v:
Molecules, Vol 25, Iss 24, p 5876 (2020)
In order to explore the angular strain role on the ability of Be to form strong beryllium bonds, a theoretical study of the complexes of four beryllium derivatives of orthocloso-carboranes with eight molecules (CO, N2, NCH, CNH, OH2, SH2, NH3, and PH
Externí odkaz:
https://doaj.org/article/56e3c6711aca440b8b5b38b66afa1dd2
Publikováno v:
Molecules, Vol 25, Iss 21, p 5026 (2020)
The recently proved one-to-one structural equivalence between a conjugated hydrocarbon CnHm and the corresponding borane BnHm+n is applied here to hybrid systems, where each C=C double bond in the hydrocarbon is consecutively substituted by planar B(
Externí odkaz:
https://doaj.org/article/4e72b7fdfc664a9385b8bdb1c38e0393
Publikováno v:
Molecules, Vol 25, Iss 5, p 1042 (2020)
In this work, we study the interactions between adamantane-like structures B4X6 with X = {CH2, NH, O ; SiH2, PH, S} and dihydrogen molecules above the Boron atom, with ab initio methods based on perturbation theory (MP2/aug-cc-pVDZ). Molecular electr
Externí odkaz:
https://doaj.org/article/934ba3f9b75540bf970f6fd4836a9f04
Autor:
José F. Marco, Juan Z. Dávalos-Prado, Drahomír Hnyk, Josef Holub, Ofelia B. Oña, Diego R. Alcoba, Maxime Ferrer, José Elguero, Luis Lain, Alicia Torre, Josep M. Oliva-Enrich
Publikováno v:
ACS Omega. 8:13993-14004
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::326f46ab9b0c290f988eada7831af4b3
https://doi.org/10.1021/acsomega.3c00422
https://doi.org/10.1021/acsomega.3c00422
Publikováno v:
Structural Chemistry.
The reaction of seventeen borane derivatives of five-membered N-heterocyclic rings (BNHRs) with CO2 has been studied by means of DFT calculations. Several non-covalent complexes between the BNHRs and CO2 which evolve through a TS in a single adduct f
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6fd3f990e12ba94205f67ea43979fa99
https://doi.org/10.1007/s11224-023-02170-8
https://doi.org/10.1007/s11224-023-02170-8