• Expediente

  • PDF

• Apresentação

  • PDF

Artigos Gerais

• Classic Study on the Growth of Metal Clusters Al x NaN-x (3≤ N ≤ 55) Using Genetic Algorithms Modeled by the Gupta Potential

  Acassio R. Santos , Breno R. L. Galvão , Caio L. Firme , Fabrício de L. Farias , Jadson C. Belchior

  13-22

  10.19142/rpq.v9i18.245

  • PDF
• PEDOT Chain Length and Excitation Energy Dependence from Time-Dependent Density Functional Theory

  Ageo M. de Andrade , Luis H. Lacerda , Sergio R. de Lazaro , Renan A. P. Ribeiro , Alexandre C. Junior

  23-28

  10.19142/rpq.v9i18.246

  • PDF
• Zn-doped BaTiO3 Materials: A DFT Investigation for Optoelectronic and Ferroelectric Properties Improvement

  Renan Augusto Pontes Ribeiro , Luis Henrique da Silveira Lacerda , Ageo Meier de Andrade , Alexandre Camilo Jr. , Sérgio Ricardo de Lazaro

  29-35

  10.19142/rpq.v9i18.247

  • PDF
• Structural Determination of Complex Natural Products by Quantum Mechanical Calculations of ¹³C NMR Chemical Shifts: Development of a Parameterized Protocol for Terpenes

  Ana Carolina Ferreira de Albuquerque , Daniel Joras Ribeiro , Mauro Barbosa de Amorim

  36-39

  10.19142/rpq.v9i18.250

  • PDF
• Virtual HTS and Free Energy Calculation of Brazilian Natural Compounds Using OOMT as Pharmacological Targets Database

  Ana Paula Carregal , Flávia V. Maciel , Juliano B. Carregal , Alex G. Taranto

  40-44

  10.19142/rpq.v9i18.251

  • PDF
• Dispersion-Corrected Density Functional for the Correct Description on Regioselectivity Trends in Heck-Mizoroki Reaction Catalyzed by Anionic (N-Heterocycle Carbene)-Palladium Complexes

  Vitor H. Menezes da Silva , Oscar Navarro , Ataualpa A. C. Braga

  45-49

  10.19142/rpq.v9i18.252

  • PDF
• Experimental and Theoretical Infrared Study of Homogalacturonans in the Psidium Myrtoides – Nothotrioza Myrtoidis System

  Renê G. S. Carneiro , Rosy M. S. Isaias , Bárbara D. L. Ferreira , Breno R. L. Galvão , Cláudio L. Donnici , Rita C. O. Sebastião

  50-52

  10.19142/rpq.v9i18.253

  • PDF
• Estudo Eletrônico dos Processos de Redução de Complexos de Pt(IV) à Pt(II)

  Bruna L. Silva , Juliana F. Lopes

  53-56

  10.19142/rpq.v9i18.254

  • PDF
• Structural Dependence of Photochromism in MEH-PPV Solutions

  C. E. Magalhães , R. M. L. Savedra , K. S. Dias , R. Ramos , M. F. Siqueira

  57-59

  10.19142/rpq.v9i18.255

  • PDF
• Accurate Multireference Electronic Structure Calculations on the Si3 Molecule

  C. E. M. Gonçalves , B. R. L. Galvão , J. P. Braga

  60-62

  10.19142/rpq.v9i18.256

  • PDF
• Estudo das Interações dos Modelos da Proteína ATP7A no Mecanismo de Resistência à Cisplatina

  Christina T. Borges , Guilherme F. Lima , Juliana F. Lopes

  63-65

  10.19142/rpq.v9i18.257

  • PDF
• Investigation of the Pseudopotential Stuttgart/Dresden in the G3(MP2,CSSD,rel) Theory for Compounds Containg Transition Elements

  Cleuton S. Silva , Rogério Custodio

  66-67

  10.19142/rpq.v9i18.258

  • PDF
• QM/MM (ONIOM) Calculation on FAK/Dasatinib Docking

  Daniel A. B. de Oliveira , João B. L. Martins

  68-72

  10.19142/rpq.v9i18.259

  • PDF
• Evaluation of the Photophysics of Four Ru(II) Phthalocyanine/TiO2 (Anatase) Complexes Using DFT Methods

  D. M. S. Araújo , L. T. Ueno , A. O. T. Patrocinio , A. E. H. Machado

  73-77

  10.19142/rpq.v9i18.260

  • PDF
• Estudo Teórico de Propriedades Geométricas e Eletrônicas da Nimesulida no Vácuo Utilizando Dinâmica Molecular de Car-Parrinello

  Eduardo C. Vaz , Ademir J. Camargo , Solemar S. Oliveira

  78-80

  10.19142/rpq.v9i18.261

  • PDF
• Planejamento Fatorial para a Investigação das Propriedades Espectroscópicas, Efeitos Relativísticos e de Solvatação de Derivados Halogenados da 2-Amino-1,4-Naftoquinona

  Eduardo P. Rocha , Lívia C. T. Lacerda , Mateus A. Gonçalves , Maíra S. Pires , Telles C. Silva , Henrique A. Rodrigues , Teodorico C. Ramalho

  81-87

  10.19142/rpq.v9i18.262

  • PDF
• Investigação Teórica de Adições Aldólicas de Monocarbonilas e -Dicarbonilas Catalisadas

  Ellen V. D’Alessandro , Josefredo R. Pliego Jr

  88-90

  10.19142/rpq.v9i18.263

  • PDF
• An improved Method of 13C NMR Chemical Shift by GIAO-DFT Calculations in the Study of a Synthetic Prenylated Chalcone

  Fabio L. P. Costa , Gunar V. S. Mota

  91-93

  10.19142/rpq.v9i18.264

  • PDF
• Modeling Polymer/Fullerene Heterojunctions: a Case Study for the Interfaces PTPD3T/ PCBM and PBTI3T/PCBM

  Rodrigo M. D. Ledo , Luciano A. Leal , Luiz Antônio R. Juniora , Antônio L. A. Fonsecaa

  94-96

  10.19142/rpq.v9i18.265

  • PDF
• Impact of Coulomb Interactions on the Exciton Dissociation in Polymer Heterojunctions

  Gesiel G. Silva , Luiz A. R. Junior , Antonio L. A. Fonseca

  97-100

  10.19142/rpq.v9i18.266

  • PDF
• An Experimental Spectroscopic and Theoretic Study of Acetylbergenin

  Gisele Franco de Castro , Diego dos Santos Freitas , Alberto dos Santos Marques , Yuji Takahata

  101-105

  10.19142/rpq.v9i18.268

  • PDF
• Theoretical Evidence to Cis Folding in PhoR Histidine Kinase of Corynebacterium Pseudotuberculosis

  Gleiciane L. Moraes , Guelber Cardoso , Cláudio Nahum Alves , Jerônimo Lameira

  106-110

  10.19142/rpq.v9i18.269

  • PDF
• Fully Anharmonic Resonance Raman Spectrum of Diatomic Molecules Through Numerical Solution of the Vibrational Schrodinger Equation

  Gustavo Juliani Costa , Rogério Custodio , Pedro A. M. Vazquez , Luciano Nassif Vidal

  111-113

  10.19142/rpq.v9i18.270

  • PDF
• Analysis of Titanium Dioxide Nanotubes, Rutile (110) and Anatase (101)

  G. O. Silva , J. D. Santos , J. B. L. Martins , C. A. Taft , E. Longo

  114-117

  10.19142/rpq.v9i18.271

  • PDF
• Proposal of Calculation Protocols for Implicit Solvation Methods in Conformational Analysis Involving the Gauche Effect

  Filipe B. de Lima , Carlos R. M. Cavalcante , Keyla M. N. de Souza , Juliana A. B. da Silva , Hélcio J. Batista

  118-121

  10.19142/rpq.v9i18.272
• A Theoretical Kinetic and Thermodynamics Study about the Effect of Substituents in the Synthesis of Chalcones

  User Editor , H. G. Machado , H. C. B. Oliveira

  122-124

  10.19142/rpq.v9i18.274

  • PDF
• Electronic Spectra of Nitrosyl Chloride: A Reinvestigation Using Coupled Cluster and DFT Calculations

  Iran L. Sousa , Pedro A. M. Vazquez , Nelson H. Morgon

  125-127

  10.19142/rpq.v9i18.276

  • PDF
• Construction of Brn2 Protein in Complex with MORE DNA Through In Silico Methods

  Ivan E. V. Coelho , Denise Costa Arruda , Alex G. Taranto

  128-132

  10.19142/rpq.v9i18.277

  • PDF
• Estudo QTAIM/NBO das Interações Estabilizante do Empacotamento do (E)-1,1,1-Tricloro-5, 5-Difenil-4-Metoxipent-3-en-2-ona (CL3 ONA)

  José A. S. de Freitas , Mariano A. Pereira , Alex F. C. Flores , Daví A. C. Ferreira , Tatiane L. Balliano

  133-135

  10.19142/rpq.v9i18.278

  • PDF
• Adsorption of Atoms on Cubic β-MoC (001) Surface

  José R. S. Politi , Alanna de Pádua Carieli Dantas

  136-138

  10.19142/rpq.v9i18.279

  • PDF
• Synthetic Routes of the Fundamental Building Blocks of Life: Computational Study of The Reaction Free Energy

  Kelson Mota T. Oliveira , Elaine Harada

  139-143

  10.19142/rpq.v9i18.281

  • PDF
• Conformational Analysis, MC Simulation, Experimental and GIAO-DFT 13C NMR Calculation on 2’-Hydroxy-3,4,5-Trimethoxy-Chalcone

  Leandro O. Duarte , Paulo Gomes Freitas , Luciano Morais Lião , Andressa Kuhnen Silva , Fabio Luiz Paranhos Costa

  144-146

  10.19142/rpq.v9i18.282

  • PDF
• Proposta para o Cálculo do Coeficiente de Partição Gás/Aerossol de Compostos Orgânicos Voláteis Utilizando Métodos DFT Associados ao Modelo IEFPCM

  Leonardo Baptista , Lillian Lopes Castilho

  147-149

  10.19142/rpq.v9i18.283

  • PDF
• Análise termodinâmica e cinética de reações de mecanismo de ação para Compostos de Platina (II) Análogos a cisplatina com ligantes derivados de terpenos.

  Lucas Chuman Santan , Juliana Fedoce Lopes

  150-153

  10.19142/rpq.v9i18.284

  • PDF
• Multiple Hartree-Fock Solutions of Systems Constituted with First Line Atoms: BH and FH molecules using the Double Zeta Base

  L. A. C. Malbouisson , A. M. de C. Sobrinho , M. D. de Andrade

  154-156

  10.19142/rpq.v9i18.285

  • PDF
• The Confined Helium Atom in Hyperspherical Coordinates

  M. N. Guimarães , F. V. Prudente

  157-159

  10.19142/rpq.v9i18.286

  • PDF
• Quasiperiodic CH2 /SiH2 Molecular Nanowires

  David L. Azevedo , M. S. Vasconcelos , Marco A. de Andrade , Kleber A. T. da Silva , Fábio F. Monteiroa , Antonio L. A. Fonseca

  160-162

  10.19142/rpq.v9i18.287

  • PDF
• A Theoretical Study of CCD4a Dioxygenase of Citrus, a Cleavage Enzyme of Carotenoids in Plants

  Mauricio Vega-Teijido , Margot Paulino Zunini , Carolina López , Maria J. Rodrigo

  163-165

  10.19142/rpq.v9i18.288

  • PDF
• Solving the Schrödinger Equation Using Anharmonic Potentials and a Variational Quantum Monte Carlo Method

  Maurício G. Rodrigues , Régis C. Leal , Rogério Custodio

  166-169

  10.19142/rpq.v9i18.289

  • PDF
• Estudo de Acoplamento Molecular e NBO das Interações entre a Molécula 5-FU e o Alvo Biológico HER-2

  Michell O. Almeida , Daiane A. S. Barros , Sheila C. Araújo , Sergio H. D. M. Faria , Kathia Maria Honório

  170-172

  10.19142/rpq.v9i18.290

  • PDF
• Effect of the Methyl Group on the Stability and Twisting of Flavonoids

  Milene A. R. de Oliveira , Keylla U. Bicalho , João B. Fernandes

  173-176

  10.19142/rpq.v9i18.291

  • PDF
• Aspectos Moleculares da Solvatação do Íon Fluoreto em Água e DMSO

  Natália M. Silva , Josefredo R. Pliego Jr

  177-179

  10.19142/rpq.v9i18.292

  • PDF
• Glucose-6-Phosphate Dehydrogenase as Potential and Selective Target Against Malaria

  Nelson A. N. de Alencar , Jordi Jimenez Juarez , Jeronimo Lameira Silva , Javier Luque Garriga

  180-182

  10.19142/rpq.v9i18.293

  • PDF
• Modelagem do Equilíbrio de Fases do Pentano e da Mistura de Pentano e CO2

  Patrícia B. Gusmão , Leonardo Baptista , Márcio Paredes

  183-185

  10.19142/rpq.v9i18.294

  • PDF
• Cooperativity Effects on the Hydrogen Bonds Within HCN and HNC Complexes

  Paulo McMiller C. de Oliveira , Juliana A. B. Silva , Ricardo L. Longo

  186-189

  10.19142/rpq.v9i18.295

  • PDF
• Application of the G3(MP2)-CEP Theory in Understanding Diels-Alder Mechanism

  User Editor , Régis Casimiro Leal , Douglas Henrique Pereira , Rogério Custodio

  190-194

  10.19142/rpq.v9i18.296

  • PDF
• Interplay Between Interatomic Distance and Orbital Overlap at Control of Magnetism in FeBO3 (B = Ti, Ge, Zr, Sn) Ilmenites

  Renan A. P. Ribeiro , Ageo Meier de Andrade , Luis H. S. Lacerda , Alexandre C. Jr , Sergio R. de Lázaro

  195-201

  10.19142/rpq.v9i18.297

  • PDF
• Success Case of the Application of Virtual High Throughput Screening Against Molecular Antimalarial Targets

  Renata R. Nunes , Rafael C. R. Chagas , Fernado de P. Varotti , Alex G. Taranto

  202-206

  10.19142/rpq.v9i18.298

  • PDF
• Theoretical Quantum Study of the Molecular System XLi2 , with X=D,T, and Mu

  Ricardo Gargano , Thiago F. da Cunha , Henrique V. R. Vila , Wiliam F. da Cunha , Luciano A. Leal , Geraldo M. e Silva

  207-208

  10.19142/rpq.v9i18.299

  • PDF
• Angular Momentum Coupling and Discrete Quantum Mechanics: the 10-Spin Network, the Pentagonal Relationship, an Eigenvalue Equation and Semiclassical Limits

  Robenilson F. dos Santos , Mirco Ragni , Ana Carla P. Bitencourt , Frederico V. Prudente , Vincenzo Aquilanti

  209-212

  10.19142/rpq.v9i18.301

  • PDF
• Cálculo da Segunda Hiperpolarizabilidade da L-arginina Fosfatada Monohidratada Considerando o Efeito do Ambiente Cristalino

  Rosemberg Fortes Nunes Rodrigues , Clodoaldo Valverde , Basílio Baseia , Heibbe Cristhian Benedito de Oliveira

  213-215

  10.19142/rpq.v9i18.302

  • PDF
• The Charge Carrier Density Influence and Thermal Effects on Charge Transport in Organic Semiconductors

  Sara S. de Brito , Wiliam F. da Cunha , Demétrio A. da Silva Filho , Pedro H. de Oliveira Neto

  216-218

  10.19142/rpq.v9i18.303

  • PDF
• Estudo Termodinâmico e Cinético da Formação de Modelos Químicos Derivados de Adamantano para a Interação com Ciclodextrinas

  Selma Fabiana Bazan , Clara H. S. Braga , Frederico B. De Sousa , Juliana Fedoce Lopes

  219-222

  10.19142/rpq.v9i18.304

  • PDF
• N-Deethylation Process of Rhodamine B in Aluminum Polyphosphate Gel: Theoretical and Experimental Study

  Sheila C. S. Costa , Paula A. Jaramillo , Rodrigo J. Oliveira , Marcos S. Amaral

  223-225

  10.19142/rpq.v9i18.305

  • PDF
• Deformed Transition State Theory: Inclusion of the Tunneling Effect by Euler Exponential, Limit of Validity and Description of Bimolecular Reactions

  User Editor , V. H. Carvalho , V. Aquilanti , H. C. B. Oliveira , K. C. Mundim

  226-228

  10.19142/rpq.v9i18.306

  • PDF
• Inverse Virtual Screening of Bradyoxetin and a Synthetic Intermediate using OOMD as a Source Database

  Vanildo M. L. Braga , Alex Taranto

  229-233

  10.19142/rpq.v9i18.307

  • PDF
• Conjugation and Hyperconjugation Effects: Comparative Studies Through Localized Molecular Orbitals Energy Decomposition Analysis (LMO-EDA) and Natural Bond Orbitals (NBO)

  V. A. V. Ferreira , V. G. do Nascimento , M. B. de Amorim

  234-239

  10.19142/rpq.v9i18.308

  • PDF
• Unconventional Channel of Atmospheric Reaction NO + O3 → NO2 + O2 : a Mechanistic Study Using Born-Oppenheimer Molecular Dynamics

  Yago S. de Sousa , Heibbe C. Oliveira , Ademir J. Camargo , Valter H. Carvalho

  240-242

  10.19142/rpq.v9i18.310

  • PDF
• Theoretical Study of the Mechanism and Rate Constant Calculations of the Reaction of Carbon Monoxide with Ethylene

  Washington Barbosa da Silva , Alessandra F. Albernaz

  243-246

  10.19142/rpq.v9i18.311

  • PDF
• Anacardic Acid Derivatives as Potential Acetylcholinesterase Inhibitors

  A. S. Kiametisa , M. Abreu , R. Gargano , L. A. S. Romeiro

  247-249

  10.19142/rpq.v9i18.312

  • PDF
• The NH2+ and Be2 2+ Vibrational Spectroscopic Constants From use of the New Analytical Potential Energy Function

  Ana Paula de Oliveira , Valter Henrique Carvalho Silva , Kleber C. Mundim , Ricardo Gargano , Heibbe Cristhian B. de Oliveira , Luciano Ribeiro

  250-253

  10.19142/rpq.v9i18.313

  • PDF
• Width Influence on the Polaron Dynamics in Graphene Nanoribbons

  Ana Virgínia Passos Abreu , Luiz Antonio Ribeiro Junior , Antonio Luciano de Almeida Fonseca

  254-257

  10.19142/rpq.v9i18.314

  • PDF
• Parameterization Study of LRC Functional Applied to Optical Properties of Carotenoids

  Andriele da Silva Prado , Luiz Antônio Ribeiro Júnior , Wiliam Ferreira da Cunha

  258-262

  10.19142/rpq.v9i18.315

  • PDF
• Theoretical Characterization of the Resonance-Energy Transfer Between Organic Molecules

  Demétrio A. S. Filho

  263-264

  10.19142/rpq.v9i18.316

  • PDF
• Evaluation of the Best Theoretic Approach DFT Based for Indirect Spin-Spin Coupling Constants of 3-Ishwarone

  Eduardo da Conceição , Mauro Barbosa de Amorim

  265-266

  10.19142/rpq.v9i18.317

  • PDF
• H2 O2 +Ng Excited Electronic State Description

  Luciano Almeida Leal , Jonathan Teixeira , Luiz Fernando Roncaratti , Geraldo Magela e Silva , Ricardo Gargano

  267-268

  10.19142/rpq.v9i18.319

  • PDF
• Cálculo do Fator de Debye-Waller na Níquel-Fluorohectorita por EXAFS

  Matheus Norberto Jácome , Luciano Ribeiro

  269-270

  10.19142/rpq.v9i18.322

  • PDF
• Theoretical Study of Thermodynamic Properties of Liquid Methyl Tert-Butyl Ether (MTBE) Using Ab Initio Calculations and Monte Carlo Simulation

  Luciene Borges Silva , Luiz Carlos Gomide Freitas

  271-273

  10.19142/rpq.v9i18.321

  • PDF
• Zn-doped BaTiO3 Materials: A DFT Investigation for Optoelectronic and Ferroelectric Properties Improvement

  Luis H. da S. Lacerda , Renan Augusto Pontes Ribeiro , Ageo M. de Andrade , Sérgio R. de Lazaro

  274-280

  10.19142/rpq.v9i18.323

  • PDF
• Polaron Dynamics in Organic Molecular Stacks

  Luiz A. R. Júnior

  281-284

  10.19142/rpq.v9i18.324

  • PDF
• Desenvolvimento de Ferramenta para a Inserção com Baixa Perturbação de Proteínas de Membrana em Bicamadas Lipídicas para Simulações de Dinâmica Molecular

  Luiz Fernando da Costa Zonetti , Alexandre Suman de Araújo

  285-290

  10.19142/rpq.v9i18.325

  • PDF
• Analysis of Aluminium-Magnesium Alloy Clusters Through Genetic Algorithm

  Mateus Augusto Martins de Paiva , Breno R. L. Galvão

  291-294

  10.19142/rpq.v9i18.326

  • PDF
• Parametrização de Campo de Força e Estudo Teórico do Comportamento Estrutural e Eletrônico de FAD e TPP – Cofatores da Enzima AHAS

  Renan F. Guerra , Eduardo de Faria Franca

  295-297

  10.19142/rpq.v9i18.327

  • PDF
• Stretching-Dependent Thermoelectric Properties of a BDT Single-Molecule Junction

  Renato B. Pontes , Alberto Torres , Antônio J. R. da Silva , Adalberto Fazzio

  298-300

  10.19142/rpq.v9i18.328

  • PDF
• Molecular Modeling and Computer Simulation involving the Encapsulation of β-carot ene in Boron Nitride Nanotubes

  Charles de A. O. Rocha , David L. Azevedo , Fábio F. Monteiro , Antonio L. de A. Fonseca

  301-303

  10.19142/rpq.v9i18.329

  • PDF

Opinião

• Development of a Transition State Database from Chemical Reactions

  F. O. S. Neto , V. H. Carvalho

  304-306

  10.19142/rpq.v9i18.330

  • PDF