Search Results - "de Jesus Gomes Varela, Jaldyr"

Theoretical study of the interaction between molecular oxygen and tetraaza macrocyclic manganese complexes by Costa, Alexandre, Silva, Adilson Luís Pereira, Viana, Rommel Bezerra, Tanaka, Auro Atsushi, Varela, Jaldyr de Jesus Gomes

“…Theoretical chemistry calculations using the Density Functional Theory (DFT) were carried out to understand the interaction between oxygen (O 2 ) and MnN 4…”
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Density functional theory study of interactions between carbon monoxide and iron tetraaza macrocyclic complexes, FeTXTAA (X = −Cl, −OH, −OCH3, −NH2, and –NO2) by de Matos Mourão Neto, Isaias, Silva, Adilson Luís Pereira, Tanaka, Auro Atsushi, de Jesus Gomes Varela, Jaldyr

“…This work describes a DFT level theoretical quantum study using the B3LYP functional with the Lanl2TZ(f)/6-31G* basis set to calculate parameters including the…”
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Density Functional Theory Study of Cu-Modified B12N12 Nanocage as a Chemical Sensor for Carbon Monoxide Gas by Pereira Silva, Adilson Luís, Varela Júnior, Jaldyr de Jesus Gomes

“…The development of efficient B12N12-based toxic gas sensors has received considerable attention from the scientific community. Thus, in this regard, quantum…”
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Electronic properties of FeCl3 and CrO3 interacting with GaN nanotubes from density functional calculations by Ribeiro, Caio Caetano, de Jesus Gomes Varela, Jaldyr, Guerini, Silvete

“…The structural and electronic properties of FeCl 3 and CrO 3 interacting with (10,0) GaNNT were obtained using first principles calculations based on the…”
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A detailed theoretical study of the low-energy structures of Au–Ag bimetallic clusters by Silva, Augusto Cesar Azevedo, Caetano, Caio Vinicius, Silva, Adilson Luís Pereira, de Jesus Gomes Varela, Jaldyr

“…In this work, we explored the energetic landscape of Au–Ag bimetallic clusters with Au 3 Ag m , Au 4 Ag m , and Au 5 Ag m compositions (3 ≤ m ≤ 17) using the…”
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Advances in Selective Detection of Cadaverine by Electronic, Optical, and Work Function Sensors Based on Cu-Modified B12N12 and Al12N12 Nanocages: A Density Functional Theory (DFT) Study by de Sousa Sousa, Natanael, Pereira Silva, Rafael, de Jesus Gomes Varela Júnior, Jaldyr, Pereira Maciel, Adeilton

“…This work explores Cu-modified B12N12 and Al12N12 nanocages for cadaverine diamine (Cad) detection using advanced density functional theory (DFT) calculations…”
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Quantum chemical DFT study of the interaction between molecular oxygen and FeN4 complexes, and effect of the macrocyclic ligand by Silva, Adilson Luís Pereira, de Almeida, Luciano Farias, Marques, Aldaléa Lopes Brandes, Costa, Hawbertt Rocha, Tanaka, Auro Atsushi, da Silva, Albérico Borges Ferreira, de Jesus Gomes Varela Júnior, Jaldyr

“…Density functional theory (DFT) was used to examine the interaction between molecular oxygen (O 2 ) and macrocyclic iron complexes of the type FeN 4 during the…”
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Carbon monoxide interaction with B12N12 nanocage with and without an external electric field: a DFT study by Silva, Adilson Luís Pereira, de Jesus Gomes Varela Júnior, Jaldyr

“…The interactions between carbon monoxide (CO) gas and boron nitride (B 12 N 12 ) nanocage, in the absence and presence of an external electric field, were…”
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Galvanic replacement managing direct methanol fuel cells: AgPt nanotubes as a strategy for methanol crossover effect tolerance by França, Mesaque Carvalho, Ferreira, Rayse Machado, dos Santos Pereira, Fellipe, e Silva, Felipe Anchieta, Silva, Augusto César Azevedo, Cunha, Lysia Catarina Silva, Varela Júnior, Jaldyr de Jesus Gomes, de Lima Neto, Pedro, Takana, Auro Atsushi, Rodrigues, Thenner Silva, Garcia, Marco Aurélio Suller

“…The methanol crossover effect severely reduces the efficiency of d irect m ethanol f uel c ells once it affects the o xygen r eduction r eaction (ORR) that…”
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MB11N12 (M = Fe–Zn) Nanocages for Cyanogen Chloride Detection: A DFT Study by Silva, Adilson Luís Pereira, Varela Júnior, Jaldyr de Jesus Gomes

“…The development of sensors for hazardous gases based on metal-modified B 12 N 12 nanocages has attracted the attention of researchers. In this theoretical…”
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Application of AgPt Nanoshells in Direct Methanol Fuel Cells: Experimental and Theoretical Insights of Design Electrocatalysts over Methanol Crossover Effect by Rangel de Melo Rodrigues, Makson, Machado Ferreira, Rayse, Santos Pereira, Fellipe, Anchieta e Silva, Felipe, César Azevedo Silva, Augusto, Aguilar Vitorino, Hector, Jesus Gomes Varela Júnior, Jaldyr, Atsushi Tanaka, Auro, Aurélio Suller Garcia, Marco, Silva Rodrigues, Thenner

“…Based on theoretical simulations, the best design for obtaining AgPt nanostructures (nanoshells with hollow interior) was unraveled that could exhibit methanol…”
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Theoretical study of putrescine and X12Y12 (X=Al, B and Y=N, P) nanocage interactions by Silva, Adilson Luís Pereira, Silva, Augusto César Azevedo, Navis, Caleb Nathan, de Jesus Gomes Varela Júnior, Jaldyr

“…A theoretical study on the interactions between X 12 Y 12 nanocages (Al 12 N 12 , Al 12 P 12 , B 12 N 12 , and B 12 P 12 ) and putrescine molecule (Put) is…”
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DFT Analysis of Structural, Energetic and Electronic Properties of Doped, Encapsulated, and Decorated First-Row Transition Metals on B12N12 Nanocage: Part 1 by De Sousa Sousa, Natanael, Silva, Adilson Luís Pereira, Silva, Augusto César Azevedo, de Jesus Gomes Varela Júnior, Jaldyr

“…The present study explores the modification of B 12 N 12 nanocages with first-row transition metals (3d TM atoms) in the configurations: doped (TMB 11 N 12 , B…”
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DFT Analysis of Dynamic, Charge, and TD-DFT Properties of Doped, Encapsulated, and Decorated First-Row Transition Metals on B12N12 Nanocage: Part 2 by De Sousa Sousa, Natanael, Silva, Adilson Luís Pereira, Silva, Augusto César Azevedo, de Jesus Gomes Varela Júnior, Jaldyr

“…Due to its distinctive properties and semiconducting characteristics, B 12 N 12 has been the subject of many studies in the field of nanoscience, as it is a…”
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Quantification of N-acetylcysteine in pharmaceuticals using cobalt phthalocyanine modified graphite electrodes by Silva, Iranaldo Santos da, Araújo, Marcelo Fernando Antão, Ferreira, Henrique Augusto, Varela, Jaldyr de Jesus Gomes, Tanaka, Sônia Maria Carvalho Neiva, Tanaka, Auro Atsushi, Angnes, Lúcio

“…Flow injection analysis (FIA) with amperometric detection was employed for the quantification of N-acetylcysteine (NAC) in pharmaceutical formulations,…”
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Theoretical studies with B12N12 as a toxic gas sensor: a review by Silva, Adilson Luís Pereira, de Sousa Sousa, Natanael, de Jesus Gomes Varela Júnior, Jaldyr

“…This systematic review presents an overview, from 2011 to 2022, of how pure B 12 N 12 and B 12 N 12 -modified nanocages have been used to detect toxic gases…”
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Putrescine adsorption on pristine and Cu-decorated B12N12 nanocages: A density functional theory study by Silva, Adilson Luís Pereira, Silva, Augusto César Azevedo, Varela Júnior, Jaldyr de Jesus Gomes

“…[Display omitted] •The interaction of putrescine on the B12N12and Cu-decorated (Cu@b64and Cu@b66) nanocages were studied using DFT calculations.•Decoration of…”
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Cu-modified B12N12 nanocage as a chemical sensor for nitrogen monoxide gas: a density functional theory study by de Sousa Sousa, Natanael, Silva, Adilson Luís Pereira, Silva, Augusto Cesar Azevedo, de Jesus Gomes Varela Júnior, Jaldyr

“…This work studied the adsorption of nitrogen monoxide gas on Cu-modified B 12 N 12 nanocage as a chemical sensor application. We performed quantum chemical…”
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Enhanced Oxygen Reduction Reaction Via Oxygen Vacancy‐Rich Silica‐Supported Ag/Pd Nanoshells by dos Santos Pereira, Fellipe, Anchieta e Silva, Felipe, Azevedo Silva, Augusto César, de Jesus Gomes Varela Júnior, Jaldyr, Mateus Pinatti, Ivo, Rojas, Alex, Mantilla, Angeles, Alcântara, Ana C. S., Baraldi Dourado, Andre Henrique, Tofanello, Aryane, Atsushi Tanaka, Auro, Silva Rodrigues, Thenner, Suller Garcia, Marco Aurélio

“…Herein, we demonstrated the fine‐tuning of catalysts’ active phase by employing AgPd nanoshells with distinct Ag/Pd ratios synthesized via a galvanic…”
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A Detailed Theoretical Study of Cu3Agm Bimetallic Clusters by Leite, Francinaldo Dos Santos, Silva, Augusto C. A., Caetano, Caio V., Silva, Adilson L. P., Varela, Jaldyr Gomes

“…In this work, we explored the energy landscape and the effect of increasing the amount of Ag atoms over the segregation of Cu atoms in bimetallic clusters with…”
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