Engineering of relevant photodynamic processes through structural modifications of metallotetrapyrrolic photosensitizers
Applications of metalloporphyrins and related molecules have been extensively pursued in
the context of photodynamic therapy of cancer (PDT) and other biomedical applications. This …
the context of photodynamic therapy of cancer (PDT) and other biomedical applications. This …
Near-infrared absorption of fused core-modified expanded porphyrins for dye-sensitized solar cells
MI Menéndez, N Montenegro-Pohlhammer… - The Journal of …, 2023 - pubs.aip.org
Photophysical, photovoltaic, and charge transport properties of fused core-modified
expanded porphyrins containing two pyrroles, one dithienothiophene (DTT) unit, and 1–4 …
expanded porphyrins containing two pyrroles, one dithienothiophene (DTT) unit, and 1–4 …
Quantum chemical studies of porphyrin‐ and expanded porphyrin‐based systems and their potential applications in nanoscience. Latin America research review
Porphyrins and expanded porphyrins are fascinating molecular structures, and its wide
applicability in different fields of the nanoscience has produced an extensive number of …
applicability in different fields of the nanoscience has produced an extensive number of …
Excited states of light-harvesting systems based on fullerene/graphene oxide and porphyrin/smaragdyrin
In this work, we present a theoretical study at the density functional theory (DFT) level and
time-dependent DFT of the ground and singlet excited states of electron donor–acceptor …
time-dependent DFT of the ground and singlet excited states of electron donor–acceptor …
DFT/TD-DFT study on development and optimization of 1-anilino-3-phenyliminourea as a colorimetric chemosensor for Hg2+ recognition in aqueous medium
Mercury is a toxic metal that can be found everywhere-it is used in many products of our
daily life and mercury contamination usually cannot be detected by any of the five human …
daily life and mercury contamination usually cannot be detected by any of the five human …
The influence of antenna and anchoring moieties on the improvement of photoelectronic properties in Zn (ii)–porphyrin–TiO 2 as potential dye-sensitized solar cells
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 …
potential application in dye-sensitized solar cells is presented. Using density functional …
Theoretical assessment of TD-DFT applied to a ferrocene-based complex
M Yáñez-S, SA Moya, C Zuniga… - … and Theoretical Chemistry, 2017 - Elsevier
We present a theoretical study of the electronic absorption spectrum of the 2-ferrocenyl-1, 8-
naphthyridine (FcNP) complex using the time-dependent density functional theory (TD-DFT) …
naphthyridine (FcNP) complex using the time-dependent density functional theory (TD-DFT) …
Exploring human porphobilinogen synthase metalloprotein by quantum biochemistry and evolutionary methods
Previous studies have shown the porphobilinogen synthase (PBGS) zinc-binding
mechanism and its conservation among the living cells. However, the precise molecular …
mechanism and its conservation among the living cells. However, the precise molecular …
Do** effects in the charge transport of graphene–porphyrins
Do** effects of B, N, and phosphorus (PHP) in graphene and of aza N in porphyrin of
graphene–porphyrin (GP) complexes bonded through an amide group have been studied …
graphene–porphyrin (GP) complexes bonded through an amide group have been studied …
Tautomerization mechanism and spectral properties of porphyrin–glucose complexes as models of antibacterial material
MI Menéndez, R López, M Yañez… - Theoretical Chemistry …, 2016 - Springer
We performed a theoretical study, using density functional theory, about the physical–
chemical properties of porphyrin–glucose complexes bonded by a triazine ring (TA) as …
chemical properties of porphyrin–glucose complexes bonded by a triazine ring (TA) as …