Zobrazeno 1 - 7
of 7
pro vyhledávání: '"Uxía Rivero"'
Autor:
Ardita Kilaj, Jia Wang, Patrik Straňák, Max Schwilk, Uxía Rivero, Lei Xu, O. Anatole von Lilienfeld, Jochen Küpper, Stefan Willitsch
Publikováno v:
Nature Communications, Vol 12, Iss 1, Pp 1-8 (2021)
Identifying a concerted or stepwise mechanism in Diels–Alder reactions is experimentally challenging. Here the authors demonstrate the coexistence of both mechanisms in the reaction of 2,3-dibromobuta-1,3-diene with propene ions, using a conformati
Externí odkaz:
https://doaj.org/article/33d5e929aa924bdea6c9b787fecfec60
Publikováno v:
International Journal of Hydrogen Energy. 43:23285-23298
A dynamical model is proposed to describe the generation of H2 in the Aln + H2O reactions in order to deal with the complexity of the potential energy surface. For that purpose electronic structure Density Functional Theory and Transition State Theor
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d6eb69f048da2d83401a62243c41626f
https://doi.org/10.1016/j.ijhydene.2018.10.177
https://doi.org/10.1016/j.ijhydene.2018.10.177
Publikováno v:
Chemical Physics Letters. 683:598-605
The neutral and cationic Diels-Alder-type reactions between 2,3-dibromo-1,3-butadiene and maleic anhydride have been computationally explored as the first step of a combined experimental and theoretical study. Density functional theory calculations s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9dded9432531b778c0b1c807b59590a5
https://doi.org/10.1016/j.cplett.2017.03.063
https://doi.org/10.1016/j.cplett.2017.03.063
The Diels-Alder reaction between 2,3-dibromo-1,3-butadiene and maleic anhydride has been studied by means of multisurface adiabatic reactive molecular dynamics and the PhysNet neural network architecture. This system is used as a prototype to explore
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9ef455fc926f1d2cf3a1ba56f0a394f4
Publikováno v:
Molecular Physics. 119:e1825852
The kinetics, dynamics and conformational specificities for the ionic Diels-Alder reaction (polar cycloaddition) of maleic anhydride with 2,3-dibromobutadiene radical ions have been studied theoretically using multisurface adiabatic reactive molecula
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::de6f789fe874eaffc2d445da79824b93
https://doi.org/10.1080/00268976.2020.1825852
https://doi.org/10.1080/00268976.2020.1825852
Publikováno v:
Nature Communications
Nature Communications, Vol 9, Iss 1, Pp 1-7 (2018)
Nature Communications 9(1), 2096 (2018). doi:10.1038/s41467-018-04483-3
Nature Communications, Vol 9, Iss 1, Pp 1-7 (2018)
Nature Communications 9(1), 2096 (2018). doi:10.1038/s41467-018-04483-3
Water, H$_2$O, is one of the fundamental molecules in chemistry, biology and astrophysics. It exists as two distinct nuclear-spin isomers, para- and ortho-water, which do not interconvert in isolated molecules. The experimental challenges in preparin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3c6df0ec4c3ad5f5175b33c3e41183df
https://pubmed.ncbi.nlm.nih.gov/29844308
https://pubmed.ncbi.nlm.nih.gov/29844308
Publikováno v:
The Journal of Physical Chemistry C. 119:21928-21942
The dynamics of the Al17–·(H2O)2 system has been studied by means of potential energy surface computations combined with quasiclassical molecular dynamics simulations and transition state theory computations. The complete process of H2 generation
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d091f47899bc39affccf03dddf8dc14f
https://doi.org/10.1021/acs.jpcc.5b04430
https://doi.org/10.1021/acs.jpcc.5b04430