27 citations · 73 across the 8 of their papers we have counts for
9 papers
Correlated Low-Energy Model of Monolayer 1H-NbS: A cRPA+DMFT Study
Karollaine C. Leite, Jorge L. B. de Faria, Luiz Antonio Ribeiro Junior +3
Monolayer hosts a well-separated metallic band of predominant Nb- character, providing an ideal platform to probe electronic correlatio…
Quantum Biochemical Analysis of the TtgR Regulator and Effectors
E. G. C. Matias, K. S. Bezerra, A. H. Lima Costa +5
The recent expansion of multidrug-resistant (MDR) pathogens poses significant challenges in treating healthcare-associated infections. Although antibacterial resistance occurs by n…
A DFT Study of the Electronic, Optical, and Mechanical Properties of a Recently Synthesized Monolayer Fullerene Network
Raphael M. Tromer, Luiz A. Ribeiro Junior, Douglas S. Galvão
Closely packed quasi-hexagonal and quasi-tetragonal crystalline phase of C molecules (named qHPC) was recently synthesized. Here, we used DFT simulations to investiga…
Predicting the Energetic Stabilization of Janus-MoSSe/AlN Heterostructures: A DFT Study
Ramiro M. dos Santos, Marcelo L. Pereira Junior, Luiz F. Roncaratti Junior +1
The packing mechanisms between Janus-MoSSe and Aluminum-Nitride (AlN) sheets were systematically investigated by using Density Function Theory calculations. Results show that the s…
On the Adsorption Mechanism of Caffeine on MAPbI3 Perovskite Surfaces: A Combined UMC--DFT Study
Luiz A. Ribeiro Junior, Raphael M. Tromer, Ramiro M. dos Santos +1
Recently, it was experimentally shown that the performance and thermal stability of the perovskite MAPbI were improved upon the adsorption of a molecular layer of caffeine. In…
Charge Localization and Hopping in a Topologically Engineered GNR
Marcelo Lopes Pereira Junior, Pedro Henrique de Oliveira Neto, Demetrio Antonio da Silva Filho +3
Graphene nanoribbons (GNRs) are promising two-dimensional materials with various technological applications, in particular for the armchair GNR families that have a semiconductor c…