DELGADO MONTIEL, TOMAS DE JESUS

Publicaciones ORCID

2026

Aromatic core and anchoring group effects on charge transfer and photovoltaic performance in homoleptic Cu(I) sensitizers for DSSCs Theoretical Chemistry Accounts

DFT/TD-DFT studies on carbazole-diphenylamine-based dyes using different π-bridges for DSSCs Structural Chemistry

A computational study of carbazole-based donor–acceptor molecules containing pyrimidine and triazine acceptor units for OLED applications Chemical Papers

Theoretical study of the effect of the inclusion of aromatic heterocyclic compounds in Cu(I) complexes: structure, optoelectronics, and adsorption properties, and their evaluation as dyes in DSSCs Journal of Molecular Modeling

Theoretical design of copper(I) sensitizers with triazoles: A study of π-conjugation, geometry, and excited-state dynamics for dye-sensitized solar cells Journal of Photochemistry and Photobiology A: Chemistry

DFT study of benzo[a,c]phenazine-oligothiophene monomers: tuning electronic structure and n-type character Chemical Papers

Adsorption and Electronic Structure of Imidazole-Based Inhibitors on Fe(100): A Combined DFT and DFTB Study Organics

ANÁLISIS TEÓRICO DE PROPIEDADES ELECTRÓNICAS Y ESPECTROS DE EMISIÓN DE COMPUESTOS DONADOR-ACEPTOR CON TRIFENILAMINA Y TRIFENILFOSFINA COMO EML PARA OLEDS MEDIANTE DFT Y TD-DFT Actas del Congreso de Investigación, Desarrollo e Innovación

Triphenylamine vs Triphenylphosphine Donors in D-A and D-π-A Frameworks: A DFT/TD-DFT Roadmap for DSSCs and OLEDs Journal of Fluorescence

2025

Rational design of triphenylamine-based sensitizers for DSSCs: a DFT comparison of pyridine and amine donor substituents Journal of Molecular Modeling