Zobrazeno 1 - 10
of 13
pro vyhledávání: '"Manuela Merchán"'
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
Publikováno v:
Journal of Chemical Theory and Computation. 7:4088-4096
Indole is a chromophore present in many different molecules of biological interest, such as the essential amino acid tryptophan and the neurotransmitter serotonin. On the basis of CASPT2//CASSCF quantum chemical calculations, the photophysical proper
Publikováno v:
Chemistry - A European Journal. 12:6559-6571
An ab initio theoretical study at the CASPT2 level is reported on minimum energy reaction paths, state minima, transition states, reaction barriers, and conical intersections on the potential energy hypersurfaces of two tautomers of adenine: 9H- and
Publikováno v:
A theory of nonvertical triplet energy transfer in terms of accurate potential energy surfaces: The transfer reaction from π,π∗ triplet donors to 1,3,5,7-cyclooctatetraene
RODERIC. Repositorio Institucional de la Universitat de Valéncia
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RODERIC. Repositorio Institucional de la Universitat de Valéncia
instname
Triplet energy transfer (TET) from aromatic donors to 1,3,5,7-cyclooctatetraene (COT) is an extreme case of "nonvertical" behavior, where the transfer rate for low-energy donors is considerably faster than that predicted for a thermally activated (Ar
Publikováno v:
ChemPhysChem. 4:366-372
The atmospheric reaction NH 2 +0 3 →H 2 NO+O 2 has been investigated theoretically by using MP2, QCISD, QCISD(T), CCSD(T), CASSCF, and CASPT2 methods with various basis sets. At the MP2 level or theory, the hypersurface of the potential energy (HPE
Publikováno v:
Physical Chemistry Chemical Physics. 2:2211-2217
The present contribution analyses the trans–cis photoisomerization mechanism of ethene and styrene on the singlet manifold. Within the framework of multiconfigurational second-order perturbation theory (CASPT2), the extended multistate approach (MS
Publikováno v:
Digital.CSIC. Repositorio Institucional del CSIC
instname
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The Hubbard model, which is widely used in physics but is mostly unfamiliar to chemists, provides an attractive yet simple model for chemistry beyond the self consistent field molecular orbital approximation. The Hubbard model adds an effective elect
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::835dcd4459495ecda832aeb2d644af5a
http://hdl.handle.net/10261/92317
http://hdl.handle.net/10261/92317
Distinct photophysical behavior of nucleobase adenine and its constitutional isomer, 2-aminopurine, has been studied by using quantum chemical methods, in particular an accurate ab initio multiconfigurational second-order perturbation theory. After l
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a6a73a583bdf44b1822e09e0397a6570
https://europepmc.org/articles/PMC1482641/
https://europepmc.org/articles/PMC1482641/
Publikováno v:
Journal of the American Chemical Society. 127(6)
We address the possibility of populating the lowest triplet state of cytosine by an “intrinsic” mechanism, namely, intersystem crossing (ISC) along the ultrafast internal conversion pathway of the electronically excited singlet species. For this
Publikováno v:
SERRANO ANDRÉS, Luis ; MERCHÁN, Manuela ; LINDH, Roland. Computation of conical intersections by using perturbation techniques. En: Journal of Chemical Physics, 2005, vol. 122, no. 10
RODERIC. Repositorio Institucional de la Universitat de Valéncia
instname
RODERIC. Repositorio Institucional de la Universitat de Valéncia
instname
Multiconfigurational second-order perturbation theory, both in its single-state multiconfigurational second-order perturbation theory (CASPT2) and multistate (MS-CASPT2) formulations, is used to search for minima on the crossing seams between differe