A5009989764- Molecular Spectroscopy and Structure
- Atmospheric Ozone and Climate
- TiO2 Photocatalysis and Solar Cells
- Astrophysics and Star Formation Studies
- Gas Dynamics and Kinetic Theory
- Porphyrin and Phthalocyanine Chemistry
- Advanced Chemical Physics Studies
- Magnetism in coordination complexes
- Photochemistry and Electron Transfer Studies
- Atmospheric chemistry and aerosols
- Molecular Junctions and Nanostructures
- Quantum and electron transport phenomena
- Conducting polymers and applications
- Metal-Organic Frameworks: Synthesis and Applications
- Perovskite Materials and Applications
- Spectroscopy and Laser Applications
- Nonlinear Optical Materials Research
- bioluminescence and chemiluminescence research
- Advanced Photocatalysis Techniques
- Advanced Thermodynamics and Statistical Mechanics
- Solid-state spectroscopy and crystallography
Universidad Autónoma de Chile
2019-2023
Universidad de Santiago de Chile
2019-2023
Faculty (United Kingdom)
2019-2020
Institute of Molecular Science and Technologies
2015
Universidad Andrés Bello
2015
Context . The global context of making numerous data produced by researchers available requires collecting and organising the data, assigning meaningful metadata, presenting in a homogeneous way. BASECOL database, which collects inelastic rate coefficients for application to interstellar medium circumstellar cometary atmospheres, meets those requirements. Aims We aim present scientific content BASECOL2023 edition. Methods While previous versions relied on finding literature, current version...
Photophysical, photovoltaic, and charge transport properties of fused core-modified expanded porphyrins containing two pyrroles, one dithienothiophene (DTT) unit, 1-4 thiophenes (1-4) were inspected by using density functional theory (DFT) time-dependent DFT. Compounds 1-3 have been investigated experimentally before, but 4 is a theoretical proposal whose photophysical features match those extrapolated from 1 to 3. They exhibit absorption in the range 700-970 nm for their Q bands 500-645...
A systematic study for the rational design of porphyrins (P4 spider-shaped derivatives) with potential application in dye-sensitized solar cells is presented. Using density functional theory (DFT) (B3LYP/6-31G*) and time-dependent DFT (M06/6-31G*) we show that UV-vis absorption properties a Zn(ii) porphyrin, previously synthesized by Stangel et al., may be greatly improved applying some push-pull strategies meso positions. We found selected triphenylamine push group induces remarkable...
Metal–organic frameworks (MOFs) have emerged as promising tailor-designed materials for developing next-generation solid-state devices with applications in linear and nonlinear coherent optics. However, the implementation of functional is challenged by notoriously difficult process growing large MOF single crystals high optical quality. By controlling solvothermal synthesis conditions, we succeeded producing individual noncentrosymmetric Zn(3-ptz)2 (MIRO-101) a deformed octahedron habit...
Although the magnetic and transport properties of molecular junction systems composed metalled porphyrins or phthalocyanines have been broadly studied in recent years, to date no studies devoted evaluate aforementioned featuring expanded as active elements. The present work reports a detailed theoretical study electronic recently synthesized dinuclear Cu(ii)-naphthoisoamethyrin complex (PyCu2). This is first on performing these kinds using magnetically coupled metallic porphyrin kernel. DFT...
Förster resonance energy transfer (FRET) is a key process in dyadic dye-sensitized solar cells (DSSCs) where an "antenna" donor has the role of collecting photons and redirecting captured to adsorbed-dye acceptor unit. Despite its popularity in, e.g., biology, FRET rates are used derive structural information on fairly complex systems, relatively few studies have appeared DSSCs field. These were based, best our knowledge, either static modeling or so called isotropic regime assuming motion...
In the last decade, lead triiodide perovskite (APbI<sub>3</sub>) (A: organic cation) solar cells (PSCs) have been broadly studied due to their promising features related low cost, easy manufacturing process, and stability.
The hyperthermal dynamics and kinetics of the title reaction, which plays an important role in hypersonic chemistry for atmospheric entry vehicles, are investigated using quasi-classical trajectory methods on a recently developed ground electronic state potential energy surface. calculations indicated that reaction follows complex-forming mechanism, despite its large endoergicity. calculated differential cross section is forward–backward symmetric, consistent with long-lived intermediate...
Reactions involving C and N play an essential role in the chemistry around surface of a hypersonic spacecraft during its atmospheric re-entry. The collision CN with other molecules atoms has particular interest aerothermodynamic modeling. This work focuses on study + → N2 reaction triplet manifold 3A″ CN2. A high-level full-dimensional potential energy for this system is developed from ab initio calculations at MRCI-F12 Q level theory. employed quasiclassical trajectory calculations, thermal...
An accurate determination of the abundances metal-containing molecules in interstellar medium or circumstellar gas requires knowledge molecular data, including collisional rate coefficients. This work is focused on study collision aluminum isocyanide (AlNC) molecule, as well its isomer AlCN, with para-H2 (j = 0). For AlNC + H2 and AlCN complexes, averaged potential energy surfaces are developed from ab initio energies computed at coupled cluster single, double, perturbative triple excitation...
The HOC+ molecule has for long been detected in several regions of the interstellar medium (ISM). collisional ro-vibrational rate coefficients this with most common colliders ISM are then required applying nonlocal thermal equilibrium models. However, a low bending frequency (249 cm-1), and use rigid rotor approximation is therefore limited to collision energies. Also, complete determination He requires including motion analytical model potential energy surface (PES) system. first goal work...