A5084791786- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Nanocluster Synthesis and Applications
- Gold and Silver Nanoparticles Synthesis and Applications
- Luminescence and Fluorescent Materials
- Photodynamic Therapy Research Studies
- Nanoplatforms for cancer theranostics
- Photochemistry and Electron Transfer Studies
- Porphyrin and Phthalocyanine Chemistry
- Spectroscopy and Quantum Chemical Studies
- Advanced Nanomaterials in Catalysis
- Nonlinear Optical Materials Studies
- Molecular spectroscopy and chirality
- Quantum Dots Synthesis And Properties
- Pharmacological Effects and Toxicity Studies
- Synthesis and Properties of Aromatic Compounds
- Radical Photochemical Reactions
- Click Chemistry and Applications
- Lipid Membrane Structure and Behavior
- Advanced Chemical Physics Studies
- Free Radicals and Antioxidants
Universidad Autónoma de Madrid
2018-2019
University of Vienna
2018-2019
University of Trieste
2016-2018
Istituto di Scienza e Tecnologie dell'Informazione "Alessandro Faedo"
2016
Institute for the Chemistry of OrganoMetallic Compounds
2016
We report the complete X-ray crystallographic structure as determined through single-crystal diffraction and a thorough theoretical analysis of green gold Au30(S-tBu)18. While Au30S(S-tBu)18 with 19 sulfur atoms has been reported, crystal Au30(S-tBu)18 without μ3-sulfur remained elusive until now, though matrix-assisted laser desorption ionization mass spectrometry (MALDI-MS) electrospray (ESI-MS) data unequivocally show its presence in abundance. The nanomolecule not only is distinct but...
We apply a recently developed time-dependent density functional theory (TDDFT) algorithm based on the complex dynamical polarizability to calculate photoabsorption spectrum of following series closed-shell icosahedral clusters increasing size (namely, [M13]5+, [M55]3–, [M147]−, and [M309]3+ with M = Ag, Au), focusing in particular their plasmonic response. The new method is shown be computationally very efficient: it simultaneously retains information excited-state wave function provides...
Here we investigate via first-principles simulations the optical absorption spectra of three different Au30(SR)18 monolayer-protected clusters (MPC): Au30(StBu)18, Au30(SPh)18, and Au30(SPh-pNO2)18. Au30(StBu)18 is known in literature, its crystal structure available. In contrast, Au30(SPh)18 Au30(SPh-pNO2)18 are two species that have been designed by replacing tert-butyl organic residues with aromatic ones so as to effects ligand replacement on response Au nanomolecules. By analogy a...
Abstract The potential tunability of the spectroscopic properties boron‐dipyrromethene (BODIPY) parent dye by suitable functionalization makes it attractive for a number applications. intrinsic remarkable fluorescence compound, which strongly competes with intersystem crossing to triplet states, can be reverted structural tuning BODIPY core, leading derivatives photodynamic therapy purposes. With perspective rationally designing enhanced crossing, goal this work is two‐fold: a) To...
The inclusion of solvent effects in the calculation excited states is vital to obtain reliable absorption spectra and density solvated chromophores. Here we analyze performance three classical approaches describe aqueous pyridine, tropone, tropothione. Specifically, compare results obtained from quantum mechanics/polarizable continuum model (QM/PCM) versus mechanics/molecular mechanics (QM/MM) its electrostatic-embedding (QM/MMee) polarizable-embedding (QM/MMpol) fashions, against full-QM...
We describe the implementation and application of a recently developed time‐dependent density‐functional theory (TDDFT) algorithm based on complex dynamical polarizability to calculate photoabsorption spectrum large metal clusters, with specific attention field molecular plasmonics. The linear response TDDFT equations are solved in space density fitting functions, so problem is recast as an inhomogeneous system whose resolution needs numerical effort comparable that SCF procedure....
Supramolecular assembly of urea-tethered benzophenone molecules results in the formation remarkably persistent triplet radical pairs upon UV irradiation at room temperature, whereas no radicals were observed solution. The factors that lead to emergent organic are correlated with microenvironment around carbonyl, types proximal hydrogens, and rigid supramolecular network. absorption spectra linear analogues rationalized using time-dependent density functional theory calculations on crystal...
Abstract Liposomal formulations facilitate the administration of hydrophobic drugs, avoiding precipitation and aggregation phenomena when injected in polar solvents. The integration photosensitizer into liposome may alter fluidity system and, thus, modify delivery process drug. Such a change has been observed for liposomal formulation Temoporfin, which is one most potent chlorin photosensitizers employed photodynamic therapy. Here, all‐atom molecular dynamics simulations have performed to...
Abstract A validation study of the computational protocol for predicting optical properties Monolayer‐Protected metal Clusters (MPCs) using time‐dependent density‐functional theory is presented. The Au 25 (SC 2 H 4 Ph) 18 − MPC chosen as a reference, due to availability both structural and experimental data. effects geometry, basis set, exchange‐correlation functionals, use simplified or ligands on are discussed critically. When such options carefully selected, an almost quantitative...
The absorption properties of Temoporfin, a second-generation photosensitizer employed in photodynamic therapy, are calculated with an electrostatic-embedding quantum mechanics/molecular mechanics (QM/MM) scheme methanol. suitability several ensembles geometries generated by different sampling techniques, namely classical-molecular-dynamics (MD) and QM/MM-MD thermal sampling, Wigner hybrid protocol, which combines the approaches, is assessed. It found that QM description chromophore during...
The Cover Feature illustrates competing deactivation photophysical routes in the parent BODIPY molecule: Internal conversion, intersystem crossing and fluorescence. Rational functionalization can quench radiative non-radiative decay to ground state while increasing population transfer triplet states. This study maps landscape of excited-state potential energy surfaces this system as a basis for design improved photosensitizers. More information be found Article by M. De Vetta et al. on page...