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Modus Operandi of a Pedalo-Type Molecular Switch: Insight from Dynamics and Theoretical Spectroscopy
Publikováno v:
Molecules, Vol 28, Iss 2, p 816 (2023)
Molecular switches which can be triggered by light to interconvert between two or more well-defined conformation differing in their chemical or physical properties are fundamental for the development of materials with on-demand functionalities. Recen
Externí odkaz:
https://doaj.org/article/f0e8178ee5d94fe49dd3d09719ee1115
Publikováno v:
In Chemical Physics Letters 16 April 2019 721:111-116
Akademický článek
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Autor:
Mercier, Yannick, Reguero, Mar ⁎
Publikováno v:
In Computational and Theoretical Chemistry 15 July 2014 1040-1041:212-218
Publikováno v:
Chemphyschem
Segarra Martí, Javier Bearpark, Michael J. 2021 Modelling Photoionisation in Isocytosine: Potential Formation of Longer-Lived Excited State Cations in its Keto Form Chemphyschem 22 21 2172 2181
RODERIC. Repositorio Institucional de la Universitat de Valéncia
instname
Segarra Martí, Javier Bearpark, Michael J. 2021 Modelling Photoionisation in Isocytosine: Potential Formation of Longer-Lived Excited State Cations in its Keto Form Chemphyschem 22 21 2172 2181
RODERIC. Repositorio Institucional de la Universitat de Valéncia
instname
Studying the effects of UV and VUV radiation on non‐canonical DNA/RNA nucleobases allows us to compare how they release excess energy following absorption with respect to their canonical counterparts. This has attracted much research attention in r
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d4a07eac8f7363638d32b0f115453adc
https://doi.org/10.1002/cphc.202100402
https://doi.org/10.1002/cphc.202100402
Publikováno v:
In Theoretical and Computational Photochemistry 2023:417-445
Autor:
Jhon Zapata-Rivera, Carmen J. Calzado
Publikováno v:
Molecules, Vol 24, Iss 6, p 1088 (2019)
Metal dithiolene complexes—M(dmit)2—are key building blocks for magnetic, conducting, and optical molecular materials, with singular electronic structures resulting from the mixing of the metal and dmit ligand orbitals. Their use in the design of
Externí odkaz:
https://doaj.org/article/05f31e0849414980b7c8c33e881c9d3f
Autor:
Daniel R. Nascimento, Shaul Mukamel, Niranjan Govind, Marco Garavelli, Artur Nenov, Francesco Segatta
Publikováno v:
Journal of Computational Chemistry. 42:644-659
We introduce iSPECTRON, a program that parses data from common quantum chemistry software (NWChem, OpenMolcas, Gaussian, Cobramm, etc.), produces the input files for the simulation of linear and nonlinear spectroscopy of molecules with the Spectron c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::41557670dc200274b728c49e62a97dd4
https://doi.org/10.1002/jcc.26485
https://doi.org/10.1002/jcc.26485
Akademický článek
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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