Search Results - "Pereira Silva, Adilson Luís"

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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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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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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Theoretical study of the effects of substituents (F, Cl, Br, CH3, and CN) on the aromaticity of borazine by Costa, Alexandre, Costa, Elizama Ramos, Silva, Adilson Luís Pereira, Tanaka, Auro Atsushi, de Jesus Gomes, Jaldyr

“…This paper presents a theoretical study of the effects of substituents (F, Cl, Br, CH 3 , and CN) on the aromaticity of borazine (B 3 N 3 H 6 ), using density…”
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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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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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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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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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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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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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Theoretical study of dibenzotetraaza[14]annulene complexes with first row transition metals by de Sousa Sousa, Natanael, de Lima, Roberto Batista, Silva, Adilson Luís Pereira, Tanaka, Auro Atsushi, da Silva, Albérico Borges Ferreira, de Jesus Gomes Varela, Jaldyr

“…[Display omitted] •We examine interaction energies, vibrational frequencies, and frontier molecular orbitals (HOMO and LUMO).•The Ni(DBTAA) complex showed the…”
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CO bonding in FeN4 complexes and the effect of the macrocycle ligand: A DFT study by Silva, Adilson Luís Pereira, de Almeida, Luciano Farias, Marques, Aldaléa Lopes Brandes, Varela, Jaldyr de Jesus Gomes, Tanaka, Auro Atsushi, da Silva, Albérico Borges Ferreira

“…This paper presents a theoretical study using density functional theory (DFT) to investigate the bonding between carbon monoxide (CO) molecules and type FeN4…”
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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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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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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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Density Functional Theory Study of Cu-Modified B 12 N 12 Nanocage as a Chemical Sensor for Carbon Monoxide Gas by Pereira Silva, Adilson Luís, Varela Júnior, Jaldyr de Jesus Gomes

“…The development of efficient B N -based toxic gas sensors has received considerable attention from the scientific community. Thus, in this regard, quantum…”
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DFT study of TM (Sc – Zn) modified B12N12 nanocage as sensor for N2O gas selective detection by de Sousa Sousa, Natanael, da Conceição Lobato do Nascimento, Wellington, Silva, Adilson Luís Pereira, de Jesus Gomes Varela Júnior, Jaldyr

“…Nitrous oxide (N2O) is a toxic gas which has worrying environmental effects. In addition to its role as a greenhouse gas, N2O can also contribute to the…”
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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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Contextualization and experimentation in the journal “química nova na escola”: an analyses of the editions from 2009 to 2016 by Adilson Luís Pereira Silva, Hawbertt Rocha Costa

“…In this following work, we evaluate the concepts of contextualization and experimentation present in the articles of the Journal “Química Nova na Escola”…”
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