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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

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• 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

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• 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

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• 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

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• 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

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• 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

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• 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

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• 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

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• 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

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• 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

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• 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

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• 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

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

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

  68-72

  10.19142/rpq.v9i18.259

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• 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

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• 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

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• 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

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• 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

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• 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

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• 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

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• 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

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• 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

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• 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

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• 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

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• 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

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• 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

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• 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

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• 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

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• 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

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• 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

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• 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

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• 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

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• 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

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• 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

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• 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

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• The Confined Helium Atom in Hyperspherical Coordinates

  M. N. Guimarães, F. V. Prudente

  157-159

  10.19142/rpq.v9i18.286

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• 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

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• 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

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• 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

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• 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

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• 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

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• 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

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• 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

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• 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

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• 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

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• 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

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• 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

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• 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

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• 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

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• 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

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• 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

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• 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

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• 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

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• 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

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• 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

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• 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

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• 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

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• 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

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• 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

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• 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

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• 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

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• 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

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• 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

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

  Demétrio A. S. Filho

  263-264

  10.19142/rpq.v9i18.316

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• 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

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• 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

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

  Matheus Norberto Jácome, Luciano Ribeiro

  269-270

  10.19142/rpq.v9i18.322

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• 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

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• 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

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• Polaron Dynamics in Organic Molecular Stacks

  Luiz A. R. Júnior

  281-284

  10.19142/rpq.v9i18.324

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• 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

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• 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

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• 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

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• 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

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• 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

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Opinião

• Development of a Transition State Database from Chemical Reactions

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

  304-306

  10.19142/rpq.v9i18.330

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