Zobrazeno 1 - 10
of 197
pro vyhledávání: '"Manuela Merchán"'
Publikováno v:
Entropy, Vol 16, Iss 7, Pp 4101-4120 (2014)
The spectroscopic features of the multilayer honeycomb model of structured water are analyzed on theoretical grounds, by using high-level ab initio quantum-chemical methodologies, through model systems built by two fused hexagons of water molecules:
Externí odkaz:
https://doaj.org/article/5c9a8dd30fd2400d99f919e28ad1df6f
Publikováno v:
Molecules, Vol 21, Iss 12, p 1666 (2016)
The present study provides new insights into the topography of the potential energy hypersurfaces (PEHs) of the thymine nucleobase in order to rationalize its main ultrafast photochemical decay paths by employing two methodologies based on the comple
Externí odkaz:
https://doaj.org/article/f3bdf06d7d154e0e926205d428fe94e6
Publikováno v:
The Journal of Physical Chemistry B. 118:2932-2939
Hydroxyl radical ((•)OH) is produced in biological systems by external or endogenous agents. It can damage DNA/RNA by attacking pyrimidine nucleobases through the addition to the C5═C6 double bond. The adduct resulting from the attachment at the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e4d249e6ab2ad85c8be74ef7072cf1e8
https://doi.org/10.1021/jp412347k
https://doi.org/10.1021/jp412347k
Publikováno v:
Molecular Physics. 111:1308-1315
An intriguing absorption peak around ∼270 nm (4.59 eV) has been recurrently recorded in aqueous solutions of salts, sugars, amino acids, in the free-solute zone (exclusion zone) adjacent to various hydrophilic surfaces, as well as a transient in th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9ee8142c38059bffe38486da1310b6bc
https://doi.org/10.1080/00268976.2013.794980
https://doi.org/10.1080/00268976.2013.794980
Publikováno v:
The Journal of organic chemistry. 82(1)
The OH radical is a well-known mediator in the oxidation of biological structures like DNA. Over the past decades, the precise events taking place after reaction of DNA nucleobases with OH radical have been widely investigated by the scientific commu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4814e1d467ea3e7372fc1750d8b15aba
https://pubmed.ncbi.nlm.nih.gov/27957829
https://pubmed.ncbi.nlm.nih.gov/27957829
Publikováno v:
Molecules; Volume 21; Issue 12; Pages: 1666
Molecules
Molecules, MDPI, 2016, 21 (12), pp.1666. ⟨10.3390/molecules21121666⟩
Molecules, 2016, 21 (12), pp.1666. ⟨10.3390/molecules21121666⟩
Molecules, Vol 21, Iss 12, p 1666 (2016)
Molecules
Molecules, MDPI, 2016, 21 (12), pp.1666. ⟨10.3390/molecules21121666⟩
Molecules, 2016, 21 (12), pp.1666. ⟨10.3390/molecules21121666⟩
Molecules, Vol 21, Iss 12, p 1666 (2016)
The present study provides new insights into the topography of the potential energy hypersurfaces (PEHs) of the thymine nucleobase in order to rationalize its main ultrafast photochemical decay paths by employing two methodologies based on the comple
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::500e21ce4eb568e00ef80d416f936e3d
Publikováno v:
ChemInform. 47
The main intrinsic photochemical events in nucleobases can be described on theoretical grounds within the realm of non-adiabatic computational photochemistry. From a static standpoint, the photochemical reaction path approach (PRPA), through the comp
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::854313480dc9807a6383d6bb336c0dbc
https://doi.org/10.1002/chin.201652452
https://doi.org/10.1002/chin.201652452
Publikováno v:
Theoretical Chemistry Accounts. 135
Understanding the complex events that take place in nucleic acids upon UV light exposure constitutes a key step in the comprehension of life evolution, as well as in the determination of the mechanisms that can originate genetic mutations and lead to
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::926ec489f8a2fbc053dfd128cf2b465f
https://doi.org/10.1007/s00214-015-1762-z
https://doi.org/10.1007/s00214-015-1762-z
Autor:
Antonio Carlos Borin, Juan José Serrano-Pérez, Daniel Roca-Sanjuán, Pedro B. Coto, Vicenta Sauri, Luis Serrano-Andrés, João Paulo Gobbo, Manuela Merchán, Roland Lindh, Marcus Lundberg
Publikováno v:
Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP
Universidade de São Paulo (USP)
instacron:USP
Proton/hydrogen-transfer processes have been broadly studied in the past 50 years to explain the photostability and the spontaneous tautomerism in the DNA base pairs. In the present study, the CASSCF/CASPT2 methodology is used to map the two-dimensio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::49fd0cbef44be79372c189fd94d0300e
https://doi.org/10.1021/ct3006166
https://doi.org/10.1021/ct3006166
Autor:
João Paulo Gobbo, Luis Serrano-Andrés, Daniel Roca-Sanjuán, Vicenta Sauri, Antonio Carlos Borin, Manuela Merchán
Publikováno v:
Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP
Universidade de São Paulo (USP)
instacron:USP
In this contribution, the multiconfigurational second-order perturbation theory method based on a complete active space reference wave function (CASSCF/CASPT2) is applied to study all possible single and double proton/hydrogen transfers between the n
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a7d6d00b235bb3fa98a52eadfeaa735f
https://doi.org/10.1021/jp300583h
https://doi.org/10.1021/jp300583h