Zobrazeno 1 - 10
of 65
pro vyhledávání: '"Soledad Gutiérrez‐Oliva"'
Autor:
Soledad Gutiérrez‐Oliva, Angie Carolay Forero‐Girón, Nery Villegas‐Escobar, Alejandro Toro‐Labbé
Publikováno v:
Conceptual Density Functional Theory. :463-479
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c1dc9d778d2f77a173dd4f1807bcac60
https://doi.org/10.1002/9783527829941.ch23
https://doi.org/10.1002/9783527829941.ch23
Autor:
Jennifer Paola Hernández-Mancera, Ricardo Vivas-Reyes, Soledad Gutiérrez-Oliva, Barbara Herrera, Alejandro Toro-Labbé
Within the framework of the reaction force analysis, the Marcus Potential Energy Function as well as the Activation Strain Model are characterized and used to rationalize the energetics of some representative Diels-Alder reactions involving three sub
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ff1007c7b479bc6280372faa38428b48
https://doi.org/10.21203/rs.3.rs-2521535/v1
https://doi.org/10.21203/rs.3.rs-2521535/v1
Publikováno v:
Chemical Reactivity in Confined Systems
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::103c0c9ff9f87f7d1eb49ac7bca66050
https://doi.org/10.1002/9781119683353.ch5
https://doi.org/10.1002/9781119683353.ch5
Autor:
Jennifer Paola Hernández Mancera, Francisco Núñez-Zarur, Alejandro Toro-Labbé, Soledad Gutiérrez-Oliva, Ricardo Vivas-Reyes
Publikováno v:
Journal of Computational Chemistry. 41:2022-2032
Quantum chemical calculations were used to study the mechanism of Diels-Alder reactions involving chiral anthracenes as dienes and a series of dienophiles. The reaction force analysis was employed to obtain a detailed scrutiny of the reaction mechani
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7d305f43b9123b89769a6830a24589db
https://doi.org/10.1002/jcc.26360
https://doi.org/10.1002/jcc.26360
Publikováno v:
Chemphyschem : a European journal of chemical physics and physical chemistry. 22(19)
The analysis of the reaction force and its topology has provided a wide range of fruitful concepts in the theory of chemical reactivity over the years, allowing to identify chemically relevant regions along a reaction profile. The reaction force (RF)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c878a09685821788ddcd26c60d1bb233
https://pubmed.ncbi.nlm.nih.gov/34293240
https://pubmed.ncbi.nlm.nih.gov/34293240
Publikováno v:
Monthly Notices of the Royal Astronomical Society. 490:172-180
In this work, we studied the effect of a heteroatom (nitrogen and silicon) inside the main skeleton of the carbonaceous surface in the H chemisorption reaction. The process taking place on to an N-doped polycyclic aromatic hydrocarbon (PAH), known as
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::47536d112258cd315cf97dbb6ad87cbe
https://doi.org/10.1093/mnras/stz2352
https://doi.org/10.1093/mnras/stz2352
Publikováno v:
Monthly Notices of the Royal Astronomical Society. 481:3052-3062
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::046b6f993b23941a5a2646b07669cda6
https://doi.org/10.1093/mnras/sty2215
https://doi.org/10.1093/mnras/sty2215
Publikováno v:
The Journal of Physical Chemistry A. 121:9531-9543
The mechanism of ground and excited state double proton transfer reaction in formic acid dimer has been analyzed with the help of reaction force and the reaction electronic flux. The separation of reaction electronic flux in terms of electronic activ
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c5766dfdc2acb4b283b7c0513f762e86
https://doi.org/10.1021/acs.jpca.7b09819
https://doi.org/10.1021/acs.jpca.7b09819
Autor:
Mie Højer Vilhelmsen, Soledad Gutiérrez-Oliva, Nery Villegas-Escobar, Alejandro Toro-Labbé, A. Stephen K. Hashmi
Publikováno v:
Chemistry - A European Journal. 23:13360-13368
In this work, a detailed characterization was carried out of the ring-closure mechanism of EPB (1-ethynyl-2-(phenylethynyl)benzene) toward the 5-exo-dig and 6-endo-dig cyclization reactions, catalyzed by two Au-N-heterocyclic carbene (NHC) moieties.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2dcc29e96c11ddef0834f6dd6a3ac13f
https://doi.org/10.1002/chem.201701595
https://doi.org/10.1002/chem.201701595
Publikováno v:
Journal of Computational Chemistry. 38:2076-2087
The partitioning of the reaction force based on the extended-transition-state natural orbital for chemical valence (ETS-NOCV) scheme has been proposed. This approach, together with the analysis of reaction electronic flux (REF), has been applied in a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::db8201786a05dd5c3ccb3d147ebf0820
https://doi.org/10.1002/jcc.24856
https://doi.org/10.1002/jcc.24856