Painel

Apresentador

Título do trabalho

PN.001

Acassio Rocha Santos

Semiempirical ΔHbind calculations for interactions between the RTA and RTB subunits and ricin inhibitors

PN.004

Alberto dos Santos Marques

Theoretical study of the molecular and electronic structures of β-carbolines and MAO substrates using the theory of density functional

PN.005

Alejandro Lopez Castillo

Bond metamorphosis between coordinate (dative) and single covalent bonds: BN-ethylamine molecule

PN.006

Alessandra Albernaz

Kinetics of the O + HCN Reaction

PN.007

Alexandre B. Rocha

Total photoabsorption cross sections with square integrable basis set

PN.008

Alexandre Carvalho Bertoli

DFT approach of uranyl species originating from acid mine drainage and its interaction with ion exchange resin

PN.009

Alexandre Coelho Rodrigues Gomes

Aluminum-silicon nanoalloys: search for the most stable structures up to 13 atoms.

PN.010

Alexandre Costa

Azulene and naphthalene polymers

PN.011

Alexandre N. M. Carauta

Study of the interaction between resins and albite by MM/QM methods.

PN.012

Alexandre O. Ortolan

Anion Recognition by Heterocalixarenes: Understanding the Physical Nature of the Interaction

PN.013

Alexsander Carvalho Vendite

Theorical Studies of CO2 Capture in Structured and Humid Nanopores

PN.014

Aline de Oliveira

Structural and electronic properties of MOF-74

PN.015

Alyson Celson M. de Oliveira

Hydrogen Absorption/Desorption in Palladium and Metal Hydrides

PN.016

Amanda F. Gouveia

Analysis of the interaction of water with TiO2 nanotubes

PN.017

Amanda Ziviani de Oliveira

Segmented all-electron Gaussian basis sets of double and triple zeta qualities for Fr, Ra, and Ac

PN.018

Amauri Francisco da Silva

Theoretical and experimental study of lanthanide ion complexes: Spectroscopy and chemical bond analysis

PN.019

Ana Claudia P.S. CRUZ

The spherical-harmonics representation for the interaction between H2O-HX molecules, with X = H, F, Cl and Br atoms.

PN.020

Ana Débora Porto Silveira

Aluminium-Silicon nanoalloys: structures and stabilities

PN.021

Ana Paula de Lima Batista

Computational Investigation of Ligand Influence on the Insertion of Allene into Cu-B (Boryl) Bond

PN.023

Anderson José Lopes Catão

On the Degradation Pathway of Glyphosate and Glycine

PN.024

André F. de Moura

Thermodynamic and Kinetic Study of Germanium Crystal Growth by Computer Simulations

PN.025

André Pacheco de Oliveira

Electron-Molecule Collision Calculations Based On The First Born Approximation and EOM-CCSD

PN.026

Andresa Messias

Polymorphism of Lipid A bilayers in presence of Al3+ at different ionic concentrations of NaCl and AlCl3

PN.027

Angelita Nepel

Substituent effect on 1JCH in benzaldehyde derivatives

PN.028

Antônio Carlos Amaro de Faria Jr

A critical review of some underlying concepts involving both Arrhenius equation and the transition state theory

PN.029

Antônio Cláudio Pinheiro Barbosa

Adsorbents for Carbon Capture: A Quantum-chemical Investigation of the Adsorption of CO2 and N2 on Pure-silica Chabazite

PN.030

Antonio João da Silva Filho

Mesoionic Heterocyclics: Theoretical Study of the Structural Stability of Oxazoles (C3H3NO-R) and Thiazole (C3H3NS-R), with R = O and S

PN.031

Antonio Ricardo Belinassi

A theoretical exploration on the 1[H, Se, I] potential energy surface: energetics, structures, IR spectra, and heats of formation

PN.032

Arnaldo F. Silva

FFLUX: Adding Dispersion to a Quantum Mechanical Force-Field through Machine Learning and Electronic Correlation

PN.035

Augusto Batagin-Neto

Electronic structure calculations for the study of polyaniline-based chemical sensors

PN.037

Bárbara Maria T. Costa Peluzo

Theoretical Study of the Structure and Reactions of Uranium Fluorides

PN.038

Brenda S. D. Frachoni

Computational study of zinc phthalocyanine mobility in a phospholipid bilayer containing cholesterol

PN.039

Bruna Luana Marcial

Theoretical Calculation of pKa Values of Amidines in Aqueous Solution Using an Implicity Solvation Model

PN.040

Bruna Thalita de Lima Pereira

Exploring EPR Parameters of 99Tc Complexes for Designing new MRI Probes: Coordination Environment, Solvent, and Thermal Effects on the Spectroscopic Properties

PN.041

Bruno Edson Santana de Freitas

Quasiclassical Trajectory Study of the Kinetics and Dynamics of the O + HBr Reaction

PN.042

Bruno Henrique de M. Mendes

Influence of Molecular Dynamics in the Docking of Dialkylphosphorylhydrazones in Leishmania braziliensis Hexokinase

PN.043

Bruno Moraes Servilha

A DFT Study on the non-covalent interaction control on enantioselective Heck-Matsuda Reactions

PN.044

Bruno Vilella de Faria

Structural and electronic modeling of Cuprum Oxide

PN.045

Caio César Ferreira Florindo

On the description of the orientation state in mesophase pitch-based carbon fibers

PN.046

Calisa Carolina da S. D. de Oliveira

Aflatoxin B1: An Inactivation Proposal.

PN.047

Lilian T. F. M. Camargo

Structure-Activity Relationship of Tacrine and Analogous Against Alzheimer´s disease

PN.048

Maximiliano Segala

DFT models for first step of the Chemoselective Hydrogenation of Substituted Aldehydes Using Silver Nanoparticles as Catalyst

PN.049

Camila M. B. Machado

Nugget Hydrocarbons CnHn with Six Four-membered Rings and their growth as 3D-Scaffolds

PN.050

Camila Rocha de Andrade Neves

Estudo DFT da organização estrutural de hidratos formados pelos gases, H2S, CH4, N2, CO2, C2H6 e C3H8

PN.051

Carla Grijó Fonseca

DFT investigation of Montmorillonite edge surfaces stability and their acid-basic properties in Biodiesel production context

PN.052

Carlos Cruz

Amino acid polymorphisms in the fibronectin-binding repeats affect the fibronectin bond strength

PN.053

Carlos Eduardo da Silva

Theoretical investigation of the metallic bismuth growth on the semiconductor surfaces by electron irradiation

PN.055

Chiara Valsecchi

Imidazolium/imidazolate pi-pi stacked ions pair simulations in chloroform

PN.056

Cleiton Maciel

Polarization of Methylene Blue in aqueous solutions: impact over the Hydrogen Bonds

PN.057

Cleuton de Souza Silva

Accurate pKa Determination of Alcohols with BMK And G3(MP2)∕∕B3-CEP

PN.059

Daiana T. Mancini

Excited-State Proton Transfer Can Tune the Color of Protein Fluorescent Markers

PN.060

Daniel Angelo Polisel

Modeling nmr parameters of oximes in water and ionic liquids – implications of solvation shell structure

PN.062

Daniel Garcez S. Quattrociocchi

DFT study of the interaction between neutral ligands and metal cations (M = Ca2+, Mg2+, Li+, Ni2+, Pb2+): Taking an insight into the interaction strength

PN.063

Daniel Mungo Brasil

Investigação teórica do complexo de monocarboxilato de praseodímio (III)

PN.064

Danillo Valverde

Theoretical Investigation of the Emission Spectra and Stokes Shift of Modified Canonical Nucleobases in Gas Phase, 1,4-dioxane and Water

PN.065

David Wilian Oliveira de Sousa

One-electron bonds from the quantum interference perspective

PN.066

Dayse Silva

Identification of flavonoid with potential for inhibitor Enoyl-ACP Reductase in Plasmodium falciparum by hierarquical virtual screening

PN.067

Denys Ewerton da Silva Santos

SuAVE: a computational tool for the assessment of curved surfaces

PN.068

Diego José Raposo da Silva

Conformational Analysis of 1,2-Dichloroethane in Implicit Solvent (SMD) through Solvation Thermodynamics

PN.069

Diego Nascimento de Jesus

Conformational Analysis and pKa Calculations of Glycine in Aqueous Solution

PN.071

Douglas de Souza Gonçalves

Molecular Signature of Atmospheric Organic Aerosols

PN.073

Éderson D'M. Costa

Improved calculations of the sensitivity density between phase shift and potential energy function

PN.075

Eduardo Campos Vaz

Can molecular hydrogen reduce cytotoxic hydroxyl radical reactivity in aqueous environment? Combined ab-initio molecular dynamics and electronic structure investigation.

PN.076

Eduardo da Conceição

NMR spectra interpretation of diastereomeric MacMillan imidazolidinones by DFT calculation of indirect spin-spin coupling constants

PN.077

Eduardo Dias Vicentini

Potential energy surface and kinetics of reaction between CO2 and Iron

PN.078

Egon Campos dos Santos

Stability, structure, and electronic properties of the pyrite/arsenopyrite solid-solid interface- A DFT study

PN.079

Elaine Cesar do C. A. de Souza

Theoretical Investigation of the Ozonolysis Mechanism of Monoterpenes: Reaction Path and Rate Coefficients

PN.080

Elder Taciano Romão da Silva

Bistability and oscillation raised by recombination between dimers

PN.081

Eliziane S. Santos

Molecular Wires Formed from Polypyrroles and Beta-Cyclodextrins: A Theoretical Investigation.

PN.082

Ellen V. Dalessandro

Automated Fast Computational Screening of Solvents for Extraction of Organic Chemicals from Aqueous Solution Using SMD Solvation Free Energies

PN.083

Érica Cristina Moreno Nascimento

Multivariate Analysis and Fuzzy Analysis of Acetylcholinesterase Inhibitors: Correlating Inhibition Mechanism and Ligands Properties with Pharmacophoric Profile.

PN.084

Erica T. Prates

Computational Study of Enzymatic Lignin beta-O-4 cleavage

PN.085

Erick G. França

Computational and experimental study of cholesterol influence on the activity of liposomal zinc phthalocyanine

PN.086

Ericson H. N. S. Thaines

A structural study of Ni/NiO interface materials by Rietveld Refinement and DFT calculations

PN.087

Evanildo Lacerda Jr

Theoretical Study of the Xenon NMR Chemical Shift in Supercritical Condition: many-body, electron-correlation and relativistic effects

PN.088

Ewerton Ferreira da Silva Souza

Theoretical Study of the Reactivity of C2 - C5 Alkenes Towards Ozone

PN.089

Igor B. Ferreira

All-electron Gaussian basis sets of double zeta quality for the actinides

PN.090

Fabio Luiz Paranhos Costa

Protocol for Calculating 13C NMR Chemical Shifts of Flexible Organic Molecules

PN.091

Fabrício Bracht

Molecular dynamics of a highly secreted α-L-arabinofuranosidase (GH62) from Aspergillus nidulans grown on sugarcane bagasse

PN.092

Fátima M.P. de Rezende

Constante de acoplamento de longo alcance 4J em cicloexanona e cicloexationa 2-flúor-substituídas

PN.093

Felipe Curtolo

Static correlation effects in flavin mediated hydride transfer

PN.094

Felipe Fantuzzi

Moving Protons with Pendant Amines in Niobium-Based Electrocatalysts

PN.095

Felipe O. Ventura

Determinação do comprimento de espalhamento para colisões H-H, H-D, H-T, D-D, D-T, T-T nos estados eletrônicos (X1Σ+) e (b3Σ+) usando um método variacional

PN.096

Felipe S. S. Schneider

A theoretical investigation on the synthesis of aromatic polyimides

PN.097

Felippe Mariano Colombari

Electronic Circular Dichroism of Gamma-valerolactone dimers extracted from Monte Carlo liquid phase simulation.

PN.099

Fernando da Silva

Molecular dynamics and electronic properties of pyridinium-iodide charge-transfer complexes in acetonitrile solution

PN.100

Fernando Marques Lisboa

Uso da Expansão de Redlich-Kister e do Modelo SMD para Prever Equilíbrio de Fases em Misturas Binárias

PN.101

Fernando R. Ornellas

Thermodynamic stable diatomic dications: the case of SrO2+

PN.102

Fernando Steffler

Keggin polyoxometalates: An Electronic structure perspective based on TDDFT

PN.103

Filipe Belarmino

Thiophenol: Photoinduced Hydrogen Migration

PN.104

Filipe Camargo D. Alves Lima

Adsorption of Benzoic Acid on Carbonate Surfaces

PN.105

Flávio M.B. Oliveira

Modelos de Nanoestruturas baseadas em Geometrias de Projeções Geométricas do R7

PN.106

Francisco Antonio Martins

Theoretical study on the anomeric, exo-anomeric and reverse anomeric

PN.107

Francisco B. C. Machado

The singlet excited states of N-acenes (N=0-5): A CASSCF/CASPT2 study of the La and Lb bands

PN.108

Frederico Pontes

Structural transition in Lipid A bilayers driven by physical and chemical factors.

PN.109

Frederico Teixeira Silva

New genetic algorithm paradigms applied to atomic and molecular clusters studies

PN.110

Gabriel Aguiar de Souza

A DFT Benchmark Study on Ionic Liquids

PN.111

Gabriel Ernesto Jara

Catalytic mechanism of conversion of ATP to cyclic-AMP catalyzed by the Edema Factor of Anthrax: a QM/MM study

PN.112

Gabriel Freire Sanzovo Fernandes

Electronic structure and thermochemistry of Sin clusters(n=2-11)

PN.113

Gabriel Heerdt

High Performance Collision Cross Section Calculation - HPCCS

PN.114

Gabriel Jordy Cascardo Araujo

Estudo das Propriedades Físico-Químicas do Líquido Iônico 1-Butil-3-Metil-Imidazólio Bis(Trifluormetanosulfonil)Imida ([BMIm][Tf2N]) Puro e em Solução Aquosa

PN.115

Gabriel L S Rodrigues

Theoretically understanding the exchange of NO and the nature of the Ru-NO bond in ruthenium-nitrosyl metallic complexes.

PN.116

Gabriel Modernell Zanotto

Charge Transfer descriptors application: TD-DFT protocol for analysis on DMABN transitions and push-pull effect on D-π-A dyes.

PN.117

Gabriel S. S. Brites

Conformational Analysis of Alanine, its Radical Cation and Anion

PN.119

Gabriela Volpini Soffiati

Molecular Modelling of Polyol Electro-Oxidation Reaction on Pt Surfaces

PN.120

Gerd Bruno Rocha

Aplicação do método RM1 em complexos de Eu3+, Gd3+ e Tb3+ contendo ligantes com anéis Porfirina

PN.121

Gerlane Bezerra da Silva

Assessing Dunning’s basis set along with the G3(MP2)//B3 theory for ionization energies

PN.123

Gisele Franco de Castro

Calculations of the electronic state TICT of the diphenyl polyenes P,P’- and O,O’- di-substituted using the functional density theory

PN.124

Giseli Maria Moreira

Effect of microsolvation in low-energy positron collisions with formaldehyde-water complexes.

PN.125

Giuliano de Mesquita Cordeiro

Estudo da reação entre wustita e água durante o processo de loop químico utilizando a teoria do funcional de densidade

PN.126

Gladson de Souza Machado

Kinetic Analysis of Acetone Combustion Reactions

PN.127

Glauco Favilla Bauerfeldt

Calculations of Rate Coefficients for the Uni and Bimolecular Reactions of Dimethyl Ether and Improvement of its Combustion Mechanism

PN.128

Glauco Fonseca Silva

Estudo de Adsorção de Água em Wustita para Aplicação Catalítica na Produção de H2 Combustível

PN.129

Guedmiller Souza de Oliveira

Design of immunosensors assisted by computer simulations

PN.130

Guilherme Arantes Canella

Entanglement in disordered systems via DFT calculations

PN.131

Guilherme Augusto Batista Soares

Competition for βCD cavity on inclusion complex of antihypertensive drugs and Excipient

PN.133

Guilherme de S. Tavares de Morais

Polycarbonitrile: a DFT investigation of structural stability

PN.134

Guilherme Luiz Chinini

CBS-QB3 Composite Method Along with Pseudopotential for the Calculation of Standard Enthalpy of Formation

PN.135

Gustavo Gomes de Sousa

Estudo Teórico do Mecanismo e da Cinética da Reação Atmosférica HF + OH→H2O + F

PN.137

Gustavo Juliani Costa

Fully Anharmonic Resonance Raman Spectra of Diatomic Systems Through Variation Quantum Monte Carlo Simulations

PN.139

Henrique de Oliveira Euclides

Reaction Rate of H2CO = H2+CO

PN.140

Henrique Musseli Cezar

Implementation of Configurational Bias Monte Carlo Method to Sample Flexible Solute in Solvent Media

PN.141

Hugo de Oliveira Batael

Ground State Energy for Confined Hydrogen Molecule

PN.142

Hugo Gontijo Machado

Homochiral salt of S-Fluoxetine Oxalate: Theoretical Insights on Preferential Crystallization of RS-Fluoxetine Antidepreessant

PN.143

Igo Tôrres Lima

Molecular Modeling of Azo-Enaminone Derivatives in Solvent Medium: Investigation of the Nonlinear Optical Properties

PN.144

Igor Araujo Lins

Metastability of the low-lying electronic states of CBr2+: A CASSCF/MRCI Study

PN.145

Igor Barden Grillo

Study of Local Reactivity of Ricin Toxic A chain Based on Conceptual Density Functional Theory

PN.146

Isabella D. M. S. Rosado

Theoretical and Computational Description of Equivalent Chemical Bonds

PN.147

Isadora Aurora Guerra

Ensemble docking studies of interaction between pesticides and acetylcholinesterase of mosquito and homo sapiens

PN.148

Italo Curvelo Anjos

Evaluation of α-lapchones Reduction Sites through DFT and QTAIM calculations

PN.149

Itamar Borges Jr.

Correlation between molecular eletronic structure, sensitivy to explosion and chemical stability of energetic materials: nitramines

PN.150

Iuri N. Soares

A comparative DFT study on antioxidant-related properties of myricetin

PN.151

João Carlos O. Guerra

Estudo comparativo de diferentes métodos de ensemble generalizado em simulações computacionais de polímeros de pequenos comprimentos

PN.153

Janay Stefamy Carneiro Araújo

Molecular dynamics simulations of Plasmodium falciparum Fe-superoxide dismutase

PN.154

Javier Oller

Global and local reactivity descriptors based on quadratic and linear energy models in alpha, beta-unsaturated systems

PN.155

João Gabriel Farias Romeu

Electronic structure and spectroscopic properties of the scandium monosulfide, ScS

PN.157

João Paulo Ataide Martins

A new approach for sampling descriptors in 4D-QSAR methodology using computational geometry

PN.158

João Paulo Cascudo Rodrigues

Vibrational and Electronic Properties of Carbon Dioxide Absorbed in Graphene Nanosheets

PN.161

João Vitor Afonso Borges

Simulation of the AHAS-imazaquin system by Molecular Dynamics to design an enzyme-based AFM nanobiosensor

PN.162

Jorge Leonardo O. Santos

Theoretical Study of ion mobility of isomers in different drift gases

PN.163

José Diogo L. Dutra

Development of Models for the Calculation of Collision Cross Section

PN.164

Josefredo R. Pliego Jr.

Cluster Expansion Method for Solvation Free Energy Calculations: Theoretical Development

Painel

Apresentador

Título do trabalho

PN.165

Josene Maria Toldo

New insights on Photo-Fries rearrangement: a model for photodegradation of carbamate pesticides

PN.166

Josimar Fernando da Silva

Different ways to compute the ground state of electronic energy of ion hydrogen molecule confined via variational method.

PN.167

Joyce Karoline Daré

Conformational Dependence of the Hydrophobicity of Fluorine-containing Agrochemicals

PN.168

Juliana Cecília de Carvalho Gallo

Hierarchical virtual screening for identification of Leishmania braziliensis N-myristoyltraferase inhibitors

PN.169

Juliana O. Mendes

Azoles molecules as potential corrosion inhibitors: A DFT study.

PN.170

Júlio C. S. da Silva

Olefins Hydroformylation Reaction Catalyzed by Rhodium Complexes of the Type HRh(PÇP)(CO)2: A DFT and ab initio Study

PN.171

Julio Cesar Guedes Correia

Pi-Pi Stacking Interactions between Asphaltene and Aggregation Inhibitors: A Study by Density Functional Theory.

PN.172

Kahlil Schwanka Salome

The Perlin Effect in terms of molecular orbitals

PN.173

Kelly Fernandes Pessôa

Study of the interaction between resins and albite by MM/QM methods.

PN.174

Larissa de Mattos Oliveira

Pharmacophore and docking-based hierarchical virtual screening to identify Leishmania major farnesyl pyrophosphate synthase inhibitors

PN.175

Larissa F. VasconceLos

Computational study of glycerol/guanidine associative system for CO2 capture

PN.176

Larissa Lavorato Lima

Structural and thermodynamic analysis of the compound {[Zn(2,5-pdc)(H2O)2].H2O}n and its dehydrated and delaminated forms.

PN.177

Laurent Emmanuel Dardenne

DockThor 2.0: a Free Web Server for Protein-Ligand Virtual Screening

PN.178

Leandro Rezende Franco

Photophysics and Thermoquemistry of 1-8- Naphthalimide in solvents

PN.179

Leonardo A. De Souza

DFT calculations of spectroscopic properties of drug delivery systems formed by oxidized carbon nanostructures

PN.180

Leonardo Baptista

Estudo da Dissociação de Espécies Aniônicas e Catiônicas do Metano e Sua relação com a Irradiação de Gelos Astrofísicos

PN.182

Leonardo dos Anjos Cunha

Efficient molecular design of nanoporus mebranes: the role of intermolecular interactions

PN.183

Leonardo Gois Lascane

Electronic structure calculations for the study of polyfuran-based chemical sensors: evaluation of local reactivities

PN.184

Leonardo Henrique de Morais

Molecular and Electronic Structure Elucidation of a New Class of Cannabisin. An Experimental and Theoretical study

PN.185

Leonardo José Duarte

Quantum Theory of Atoms in Molecules charge-charge transfer-dipolar polarization classification of infrared intensities

PN.186

Letícia C. Assis

Theoretical studies of PP5-Mg2+ with potential inhibitors and H304A mutation

PN.187

Letícia Maia Prates

Effect of the Metal‒Support Interaction on the Adsorption of NO on Pd4/γ-Al2O3

PN.188

Letícia Rodrigues Chaparro Corrêa

Comparative study of the photochemical properties of silole, thiophene and furan

PN.189

Lisandra P. dos Santos

Influência da oxigenação da cadeia carbônica na energia de dissociação C-C

PN.190

Ljiljana Stojanovic

Nonadiabatic dynamics of cycloparaphenylenes

PN.191

Lourival Rodrigues de Sousa Neto

validation of the chitin parameterization in the OPLS force field

PN.192

Lucas C. Ducati

NMR J-Coupling Constants of Tl−Pt Bonded Metal Complexes in Aqueous Solution: Ab Initio Molecular Dynamics and Localized Orbital Analysis

PN.193

Lucas Modesto-Costa

On the electronic origin of the high-efficiency of the PTB series donor polymers for organic photovoltaics

PN.194

Lucas N. Trentin

A Computational Study of The Wetting of Nanocrystalline Cellulose

PN.195

Lucas Pereira Mendes

Structural, electronic, elastic and vibrational properties of zinc sulfide nanotubes: a DFT approach

PN.196

Luciano N. Vidal

Fully Anharmonic Resonance Raman Spectrum of Diatomics Through Vibrational CI Calculations

PN.197

Luciano Ribeiro

Spectroscopic Analysis of the C70_2 Dimer on Different Relative Configurations

PN.198

Luciano T. Costa

Modelling the Polymer Electrolyte/Li-Metal Interface by Molecular Dynamics simulations

PN.199

Luis Maurício da Silva Soares

Molecular modeling in the inhibition of M. tuberculosis enzymes

PN.201

Luiz Felipe Guain Teixeira

Density Functional Calibration for Indirect Spin-Spin Coupling Constant Calculations

PN.202

Luiz Fernando de Araujo Ferrão

Copper Acetylacetonate Intermolecular Interactions with Conjugated Polymers

PN.203

Luiz Henrique Medeiros da Costa

The Selectivity of the O-/N-Nitroso Aldol Reactions

PN.204

Lyzette G. Moraes de Moura

Theoretical-experimental study of asphaltene properties

PN.205

Felipe A. La Porta

First-principle calculations and ab initio direct dynamics study on the molecular mechanism of the 1,3-dipolar cycloaddition reactions

PN.206

Maiara Oliveira Passos

Estados eletrônicos de mais baixa energia da molécula CI2+

PN.207

Maíra dos Santos Pires

Theoretical study of the methane decomposition catalyzed by niobium doped nickel oxide: thermodynamic profile and reaction mechanism

PN.208

Malucia M. Soeiro

DFT Calculations of Spectroscopic Properties for Zn (II) -Kaempferol Complexes

PN.210

Marcelo A. P. Pontes

Thermochemistry calculations of farnesane biofuel

PN.211

Marcelo Andrade Chagas

Cd(II)-Cd(II) Metal-Substitued Phosphotriesterase: Theoretical Analysis of A New Enzymatic Mechanisms to Paraoxon Phosphate Triester Hydrolysis

PN.213

Marcelo Mota Reginato

Molecular orbital analysis of the halogen dependence of nuclear magnetic shielding in PX3 and POX3 (X = F, Cl, Br, I)

PN.214

Marcia K. D. Belarmino

Gas Storage in MOFs: A Friendly Strategy to Predict the Ability of Molecule Insertion

PN.215

Márcio Oliveira Alves

Explicitly Correlated Calculations in the CNO System

PN.216

Marco Antonio de Mecenas Filho

Computational studies of potential inhibitors to the protein aurora b kinase

PN.217

Marco Aurélio Euflauzino Maria

Molecular dynamic study on graphene-based chemical sensors: adsorption studies and substrate effect

PN.218

Marcos Paulo de Oliveira

Estados Excitados e Fotoquímica da Desoxiribose

PN.220

Marcus Vinícius Juliaci Rocha

Structure and bonding in triorganotin halides complexes: a perspective by Energy Decomposition Analysis

PN.221

Maria Carolina N. Barbosa Muniz

Sudden Changes in Atomistic Mechanisms for the Cl- + CH3I SN2 Reaction with Increasing Collision Energy

PN.222

Mariana Toretti Caldeira

Development of a Composite Method Based Exclusively on The Density Functional Theory

PN.223

Marina Pelegrini

Reactions of hypergolic pair N2H4 and NO2

PN.224

Marina Pinheiro Dourado

Estudo de Propriedade-Estrutura para Cadeias Orgânicas Conjugadas Ramificadas via Análise de Componente Principal

PN.225

Marina Purri Brant Godinho

Zn(II)-Zn(II) and Cd(II)-Cd(II) Metal-Substituted Phosphotriesterase (pdPTE): Theoretical Analysis of the Structure the Active Site and Interaction with Phosphate Triester Paraoxon

PN.226

Mateus A. M. Paiva

Theoretical calculations on the OSiS molecule and its interstellar relevance

PN.227

Mateus Aquino Gonçalves

Comparing structure and dynamics of solvation of different iron oxide phases for enhanced mr imaging

PN.229

Mateus R. Lage

DFT study of the self-aggregation of asphaltene model compounds

PN.230

Mateus Xavier Silva

Multi-Electronic-State Approach of Tetranitrogen

PN.231

Mateus Zanotto

A study of different oxidation states of Zinc(II)-Phthalocyanines

PN.232

Matheus J. Lazarotto

Computer Simulations to Study the Efficiency of Solvents in the Synthesis of Benzilidenethiazolidinedione in Micro-reactor

PN.233

Matheus Ruas Miranda Signorelli

Study of new Azo Dyes for DSSCs using DFT

PN.234

Mauricio A. Vega-Teijido

A study on the reaction of hydroselenyl (HSe. ) and selenenic (HSeO. ) radicals

PN.236

Mauricio D. Coutinho-Neto

Large amplitude motion affects cleavage reaction barrier in HIV protease

PN.237

Maurício P. Franco

A DFT study on Mor-DalPhos ligand in ammonia monoarylation by Buchwald-Hartwig amination

PN.238

Max Nunes Pereira

Estudo teórico de aglomerados moleculares de interesse da indústria petroquímica

PN.239

Michele A. Salvador

Computational study of photosensitizing IR780 and its interaction with transition metals cations

PN.240

Michell O. Almeida

Study of Molecular Dynamics, NBO and QTAIM for inhibitors of ALK-5

PN.241

Milene Aparecida R. de Oliveira

Theoretical study of cis and trans structures [Zn(dmso)2 (H2O) (fum)], where dmso = dimethylsulfoxide fum = fumaric acid

PN.242

Milton Massumi Fujimoto

Averaged electron collision cross sections for thermal mixtures of beta-Alanine conformers in the gas phase

PN.243

Mirele Bastos Pinto

Theoretical Study of Cleavage Surfaces and Water Adsorption on B-Nb2O5

PN.244

Mirian Chaves Costa Silva

The use of ensemble docking to evaluate the inhibition of the dDat enzyme by the sugar compared with cocaine

PN.245

Munique Rodrigues Pereira

Abordagem por métodos de estrutura eletrônica no processo de ESIPT em derivados de 2-(2'-hidroxifenil)benzazóis

PN.246

Naiara Letícia Marana

Theoretical analysis of IGP-ZnO and IGP-ZnO nanotubes

PN.247

Natália Aparecida Rocha Pinto

Computational investigation of the OH initiated oxidation of C6 unsaturated alcohols

PN.248

Natalie Mounteer Colodette

Development of an empirical binding free energy model for phosphatidylinositol 4-kinase inhibitors.

PN.249

Natieli Alves da Silva

Analysis of charge, charge flux and dipole flux contributions for infrared intensities of the OH stretching mode in carboxylic acid dimers

PN.251

Nelson H. Morgon

Brønsted Acid Catalyzed O- to N-Alkyl Migratory Rearrangement in Pyridine

PN.252

Neubi F. Xavier Junior

Computational Study of Glycine and its Radical Cation and Contributions to the Interstellar Chemistry

PN.253

Orlando Roberto Neto

Variational Transition State Theory Calculations of the Hydrogen Abstraction Reactions O (3P) + cis-CH3OCHO: Effects of Multidimensional Tunneling on the Rate constants and Branching Ratio

PN.254

Osmair Vital de Oliveira

Theoretical study of hydration free energy of the C60, Li+@C60, Na+@C60 and K+@C60

PN.255

Patricia R. P. Barreto

Theoretical Study of HCO + O Reactions

PN.256

Paúl Pozo

Activation of polar bonds by electric fields: An Electron Localization Perspective

PN.257

Paula do Nascimento Goulart

Theoretical Investigation of the Oxidation Reactions of Primary Alcohols to Aldehydes using o-iodoxybenzoic acid Reagent.

PN.258

Paula Homem-de-Mello

Excited-State Intramolecular Proton Transfer in triphenylimidazolic compounds

PN.260

Paulo Henrique Ribeiro Amaral

Core-valence stockholder AIM analysis and its connection to non-adiabatic effects in small molecules

PN.261

Paulo Roberto G. Gonçalves Jr.

DFT study of water adsorption on (001) Mn3O4 surface

PN.264

Pedro Ivo R. Moraes

Ab initio Investigation of Layered Double Hydroxides with Intercalated Herbicides

PN.265

Pedro Oliveira Mariz de Carvalho

2D, 3D and Hybrid QSAR Studies for a Set of 3-Benzyl-(arylmethylene)furan-2(5H)-ones and Their Herbicide Activity

PN.266

Pollyanna P. Maia

Encapsulation process of p-Cymene into Beta-Cyclodextrin: A Theoretical Study

PN.267

Rafael Oliveira Lima

Study of Excited States of Polycyclic Aromatic Hydrocarbons (PAHs)

PN.269

Raphael S. Alvim

Aggregation of Asphaltenes Using a Top-down Molecular Modeling Hierarchical Approach

PN.270

Raquel Costabile Bezerra

Glycerol adsorption energy onto Pt and PtSn (001) surfaces using density functional theory and vdW corrections

PN.272

Régis Casimiro Leal

Theoretical Calculations on Diels-Alder Reactions: Case Study of Cyclopentadiene and Alkyl Acrylate

PN.273

Regis Tadeu Santiago

Relativistic effects on the noble gas chemistry: A study of the HNgF → Ng + HF (Ng = Ar, Kr, Xe and Rn) decomposition reaction

PN.274

Renato C. da Silva

Parâmetros Estruturais e Eletrônicos para o Cálculo da Temperatura Crítica de Supercondutores do tipo A2BC60 (A e B: Na, K, Rb e Cs)

PN.275

Rênica Alves de Morais Rocha

Pentacyclic Triterpenes isomers 13C NMR Chemical Shift Prediction Using GIAO-mPW1PW91/3-21G//PM7 Level of Theory

PN.276

Rhuiago Mendes de Oliveira

Combination of Electronic Structure Calculations and Rovibrational Spectroscopic Constants for Enhancement of Lennard-Jones Potential in the Description of Molecules Involving Gas-Nobles

PN.277

Ricardo de Almeida

The influence of dopants elements at the electronic properties of Pd12M Clusters: A DFT study

PN.278

Ricardo de Lima

Electronic and structural properties of supercritical fluids. Evaluation of force fields for the description of the absorption spectrum of paranitroanilina in supercritical CO2

PN.279

Ricardo Fagundes da Rocha

Inhibitors of Salicylic Acid Binding Protein 2 (SABP2) Design by Docking and Molecular Dynamics

PN.280

João B. L. Martins

H-S…Pi interactions

PN.281

Roberta P. Dias

Effect of counterion on the self-assembly of N-hydroxy alkyl ammonium surfactants

PN.282

Rodrigo A. L. Silva

Energy and rovibrational spectroscopic constants for fullerenes dimers (C20)2 , (C24)2 , (C36)2 , (C60)2 , (C70)2 and (C84)2

PN.283

Rodrigo A. Mendes

Probing the antioxidant potential of phloretin and phlorizin through a computational investigation

PN.284

Rodrigo Fraga de Almeida

Basis Functions Search for the Electronic Spectra Simulations of Polypyridyl Ruthenium Sensitizers Applied on DSSCs

PN.285

Rogério José da Costa

Theoretical study of the adsorption of alcohols on H-ZSM-5 zeolite

PN.286

Rogério Vaz A. Jr

The role of hydrogen bonds and solvent effects on mechanical behavior of mortar coatings applied on the facades of structural masonry buildings

PN.287

Roiney Beal

Estudo da Fotólise da Acetanilida por métodos multiconfiguracionais

PN.288

Rosemberg Fortes N. Rodrigues

Theoretical investigations of nonlinear optical properties of two heterocyclic chalcones.

PN.291

Sarah Arvelos

Adsorption of CO2-C3H8 mixtures on Na-ZSM-5: a molecular simulation study

PN.292

Shawan K. de C. Aldeida

Probing the effect of sugar substitution on the antioxidant-related properties of flavonols

PN.293

Silviana Corrêa

Theoretical study of the molecular fragmentation mechanism of the hybrid δ-FeOOH/PMMA

PN.294

Sinkler Tormet G.

Molecular Dynamics Simulations of a new family of Glycoside Hydrolase (GH-X)

PN.295

Taís Christofani

Ruthenium(II) Polypyridine Complexes: Photophysics and Electrochemistry

PN.296

Tamires Lima Pereira

Optimally Tuned Functional Methods as a Way of Improvement in the Description of Optical and Electronic Properties of Phthalocyanines Complexes

PN.297

Tárcius N. Ramos

THE ROLE OF CHARGE TRANSFER IN THE TWO-PHOTON ABSORPTION CROSS SECTION

PN.298

Tatiane Nicola Tejero

Theoretical Investigation of the Biginelli Reaction Mechanism: When Knoevenagel is a Possible Mechanism Pathway

PN.299

Taylane da Silva Araújo

De novo design of novel Mycobacterium tuberculosis pantothenate synthetase inhibitors

PN.300

Telles Cardoso Silva

Oxidative insertion and activation of the C-H bond of methane by niobium oxides NbOmn+ (m=1, 2; n=0, 1, 2)

PN.301

Teodorico C. Ramalho

The Quantum Description of Halogen Bonds via a Generalized Empirical Potential

PN.302

Thaís Forest Giacomello

Structural determination of polyphenols by quantum mechanical calculations of ¹³C NMR chemical shifts: development of a parameterized protocol using a set of chalcones

PN.303

Thayana Maria Lopes de Lima

Estudo teórico do estado iônico da molécula do HCFC-133a

PN.304

Thayane Paula Dias Caldeira

Metal‒Support Interaction Effect on the Nucleation of Pdn particles (n=1-6) on (110C) γ-Al2O3 surface

PN.306

Thiago de Souza Duarte

Theoretical Study of Interactions between Drugs and Metal-Organic Frameworks

PN.308

Tiago Espinosa de Oliveira

Computational studies on the temperature- induced transition in PNnPAm hydrogels.

PN.310

Uallisson Silva Santos

Computational Study of the Interactions between TiO​2 Anatase Nanoparticles

PN.312

Ulisses José de Faria Junior

Multiconfigurational Study of X2S+ and A2P States of BeF, MgF and CaF molecules

PN.313

Verlucia Amanda M. de Freitas

Molecular properties of N-benzoyl-2-hydroxybenzamide derivatives related to Plasmodium falciparum inhibition

PN.314

Verônica M. Nascimento

Abertura seletiva de epóxidos com Metil Selenolato de Litio

PN.315

Victor A. V. Ferreira

Solamargine and Solamarine: Why so different?

PN.316

Victor Augusto Santana da Mata

Theoretical Study on Electron Collisions with Methylamine

PN.317

Victor Hugo Malamace da Silva

DFT Study of the interaction between the [Zn(H2O)6]+2, [Cd(H2O)4]+2, [Hg(H2O)2]+2 aquacomplexes and monodentate O-, N- and S-donor ligands

PN.318

Vinícius Bonatto

Conformational analysis of molecules with potential antileishmania activity

PN.319

Vinícius Nunes da Rocha

Comparative Kinetic Analysis of Hydrogen Abstraction Reactions by OH Radicals: Dimethyl Ether and Diethyl Ether

PN.320

Stella Maris Resende

Thermochemistry of monoterpene β-ocimene

PN.321

Virginia Camila Rufino

Thermochemistry of the atmospheric decomposition of β-ocimene initiated by OH radical

PN.322

Vitor H. Menezes da Silva

Theoretical Study on Selectivity Trends in (N-heterocyclic carbene)-Pd Catalyzed Heck reactions: Exploring Density Functionals Methods and Models

PN.324

Wagner Eduardo Richter

On the negative dipole moment derivatives of HNgX molecules

PN.325

Washington de Almeida Pereira

Electronic-structural study of the interaction of inhibitors of the protein Abl-Bcr tyrosine kinase in mutated form against the wild-type

PN.326

Yago Francisco Lopes

Estudo teórico da reação de hidroformilação utilizando a molécula de (-)-isopulegol parte (II).

PN.327

Yago Silva de Sousa

Description of multiple pathways on rearrangement the H atom on methylchlorocarbene

PN.328

Yeny Y. P. Valencia

Computational Simulations of POPG Aggregates in presence of the Antimicrobial Peptide LL37