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Trabalhos Apresentados
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Apresentador
Título
PL
01
Majed CHERGUI
Ultrafast molecular dynamics in solutions
PL
02
Kurt V. Mikkelsen
Capture and Storage of Solar Radiation
PL
03
J. ContrerasGarcía
Using bond analysis for the rational design of photoswitches...and it worked!
PL
04
Gustavo A. Aucar
Atomic and molecular response properties within a relativistic framework
PL
05
Stephan P. A. Sauer
Atomistic Modelling of Hadron Radiation Damage to DNA: from Stopping Powers to Reaction Kinetics
PL
06
Benedito J. C. Cabral
Electronic properties in liquid phase: combining manybody energy decomposition schemes with first principles molecular dynamics
PL
07
Munir S. Skaf
IonMobility Mass Spectrometry: Shooting Proteins into a Buffer Gas
PL
08
Sebastian FernandezAlberti
Photodynamics of light harvesting molecules: energy transfer, localization, molecular scrambling and statespecific vibrations
PL
09
Antonio Carlos Borin
Light and Nucleobases: A Healthy Relationship
PA
01
Lars G.M. Pettersson
Combining Spectral and Scattering Data to Determine Liquid Water Structure
PA
02
Carmen Domene
Mechanistic insight into oxygen diffusion in prolyl hydroxylase domain2 by equilibrium and nonequilibrium, classical and ab initio molecular dynamics simulations
PA
03
Gabriel Merino
Planar Hypercoordinate Atoms
PA
04
Thereza A. Soares
Early Stages of Antimicrobial Peptides Binding to Resistant and Susceptible Bacterial Outer Membrane Chemotypes from Atomistic MD simulations
PA
05
Paulo A. Netz
Docking, molecular dynamics and ensemble docking in the study of petrobactin biosynthesis inhibition in Bacillus anthracis
PA
06
Max Pinheiro Jr
Chemical doping based design of oligoacenes for tuning the biradical character and excitation properties
PA
07
Gustavo de Miranda Seabra
Inhibitors for Zika Virus NS5 RdRp
PA
08
Roy E. Bruns
Quantum Theory of Atoms in Molecules chargecharge transferdipolar polarization classification of infrared intensities
PA
09
André Luiz Barboza Formiga
Unveiling the active species for oxygen atom transfer reactions promoted by manganese porphyrins
PA
10
Angelo Giussani
Photophysics and photochemistry of nitrobenzene and 1nitronaphthalene performing CASPT2//CASSCF static computations and DDvMCG dynamics.
PA
11
Puspitapallab Chaudhuri
A molecular approach towards the atmospheric implications of aerosol formation
PA
12
Marcos S. Amaral
Highperformance molecular dynamics at constant pH and constant redox potential using AMBER
PA
13
Jéssica Boreli dos Reis Lino
The value of NMR parameters and DFT calculations for Quantum Information Processing utilizing Phosphorus Heterocycles
PA
14
Antônio F. C. Arapiraca
The dipole moments of deuterated endofullerenes isotopologues HD@C60 and HT@C60
PA
15
Ricardo L. Longo
The Activity Coefficient from a Solvation Thermodynamics Perspective
PA
16
F. Javier Torres
Computational Study of the C—X (X = F, Cl, Br, and I) Bond Cleavage Mediated by Cob[N]alamin
PA
17
M. Pickholz
Coarse grain approaches to study drug delivery systems
PA
18
Andres Reyes
Antimatter binding matter: The covalent positron bond
PA
19
Marcio T. do N. Varella
Suppression of electroninduced degradation in methylated nitroimidazoles
PA
20
Luciano Tavares da Costa
Local environment structure and dynamics of CO2 in the 1ethyl3 methylimidazolium bis(trifluoromethanesulfonyl)imide and related ionic liquids
PA
21
Bernardo de Souza
On new methods for predicting photophysical constants and spectra using the path integral approach: implementations on ORCA
PA
22
José Roberto dos Santos Politi
Study of Dimers via Quantum Monte Carlo
PA
23
Aleksey E. Kuznetsov
Computational Design of Novel Building Blocks for Nanotechnology Based on CoreModified Metalloporphyrins
PA
24
Sérgio Emanuel Galembeck
The nature of the interactions between Ag+ and benzene
CO
01
Adalberto V. Sanches de Araújo
Electronic Structure and Absorption Spectra of Fluorescent Nucleoside Analogues
CO
02
Antonio G. S. de OliveiraFilho
Multireference CoupledCluster Benchmark for Transition Metal Molecules: Comparison with Experimental Data and Assessment of Standard CoupledCluster and Kohn–Sham DFT
CO
03
Antonio R. da Cunha
Experimental and Theoretical Investigations of Barbaloin in a DMPC Bilayer
CO
04
Eufrásia de Sousa Pereira
Theoretical investigation of the reduction potential of ruthenium(III/II) complexes with potential antitumor activity and their interactions with biological targets
CO
05
Felipe Cesar Torres Antonio
Study of the dynamics of aggregation and behavior in the solution of substituted phthalocyanines
CO
06
Flávia Cristina Assis Silva
Structure and Dynamics of Poly(urethaneurea) from Molecular Dynamics Simulations
CO
07
Flávio Olimpio Sanches Neto
A novel assessment of the role of the methyl radical and water formation channel in the CH3OH + H reaction
CO
08
Gabriel Costa A. da Hora
Investigating the Mechanism of Action of PediocinPlantaricin Antimicrobial Peptide using Atomistic Molecular Dynamics Simulations
CO
09
Gabriel L. C. de Souza
Dimerization effects on the e(H2CO)2 scattering cross sections
CO
10
Henrique Brandão Cerqueira de Azevedo
Stability structures of acetonitrile ionic clusters for astrochemical implications
CO
11
João Guilherme Siqueira Monteiro
Assessing the molecular basis of the fuel octane scale: A detailed investigation on the rate controlling steps of the autoignition of heptane and isooctane
CO
12
Leonardo Silva Dias
Stochastic Chiral Symmetry Breaking Process
CO
13
Lucas Chuman Santana
Evaluation of Intermolecular Potentials for Carboplatin and Oxaliplatin in Aqueous Solution.
CO
14
Marcelo Hidalgo Cardenuto
A SequentialQM/MM study of the electronic spectra of molecular switches
CO
15
Paulo Fernando Gomes Velloso
A computational probe for molecular environments
CO
16
Ricardo Oliveira
HDO reaction mechanism of fatty acid model over molybdenum carbide
CO
17
Rodolfo Goetze Fiorot
Investigation of 1,3dipolar cycloaddition mechanism: which orbital is active?
CO
18
Selma Fabiana Bazan
Estudo teórico das propriedades eletrônicas e estruturais do azul da prússia
CO
19
Vinícius Manzoni
Solvatochromic reversal: is it really possible?
CO
20
Luís P. Viegas
Computational strategies in finding greener CFC replacements
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 βcarbolines and MAO substrates using the theory of density functional
PN
005
Alejandro Lopez Castillo
Bond metamorphosis between coordinate (dative) and single covalent bonds: BNethylamine 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
Aluminumsilicon 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 MOF74
PN
015
Alyson Celson Medeiros 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 allelectron 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 sphericalharmonics representation for the interaction between H2OHX molecules, with X = H, F, Cl and Br atoms.
PN
020
Ana Débora Porto Silveira
AluminiumSilicon nanoalloys: structures and stabilities
PN
021
Ana Paula de Lima Batista
Computational Investigation of Ligand Influence on the Insertion of Allene into CuB (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
ElectronMolecule Collision Calculations Based On The First Born Approximation and EOMCCSD
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 Júnior
A critical review of some underlying concepts involving both Arrhenius equation and the transition state theory
PN
030
ANTONIO JOÃO DA SILVA FILHO
Mesoionic Heterocyclics: Theoretical Study of the Structural Stability of Oxazoles (C3H3NOR) and Thiazole (C3H3NSR), 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 ForceField through Machine Learning and Electronic Correlation
PN
035
Augusto BataginNeto
Electronic structure calculations for the study of polyanilinebased chemical sensors
PN
037
Bárbara Maria Teixeira 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 Medeiros Mendes
Influence of Molecular Dynamics in the Docking of Dialkylphosphorylhydrazones in Leishmania braziliensis Hexokinase
PN
043
Bruno Moraes Servilha
A DFT Study on the noncovalent interaction control on enantioselective HeckMatsuda 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 pitchbased carbon fibers
PN
046
Calisa Carolina da S. Dias de Oliveira
Aflatoxin B1: An Inactivation Proposal.
PN
047
Camargo, L.T. F. M
StructureActivity 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 Fourmembered Rings and their growth as 3DScaffolds
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 acidbasic properties in Biodiesel production context
PN
052
Carlos Cruz
Amino acid polymorphisms in the fibronectinbinding 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 pipi 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)∕∕B3CEP
PN
059
Daiana T. Mancini
ExcitedState 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 Santos 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, 1,4dioxane and Water
PN
065
David Wilian Oliveira de Sousa
Are OneElectron Bonds Any Different from Standard TwoElectron Covalent Bonds?
PN
066
Dayse Silva
Identification of flavonoid with potential for inhibitor EnoylACP 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 1,2Dichloroethane 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 abinitio molecular dynamics and electronic structure investigation.
PN
076
Eduardo da Conceição
NMR spectra interpretation of diastereomeric MacMillan imidazolidinones by DFT calculation of indirect spinspin coupling constants
PN
077
Eduardo Dias Vicentini
Potential energy surface and kinetics of reaction between CO2 and Iron
PN
079
Elaine Cesar do Carmo Assumpção 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 BetaCyclodextrins: 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
084
Erica T. Prates
Computational Study of Enzymatic Lignin betaO4 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: manybody, electroncorrelation 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
Allelectron 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 αLarabinofuranosidase (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 2flúorsubstituídas
PN
093
Felipe Curtolo
Static correlation effects in flavin mediated hydride transfer
PN
094
Felipe Fantuzzi
Moving Protons with Pendant Amines in NiobiumBased Electrocatalysts
PN
095
Felipe O. Ventura
Determinação do comprimento de espalhamento para colisões HH, HD, HT, DD, DT, TT 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 Gammavalerolactone dimers extracted from Monte Carlo liquid phase simulation.
PN
099
Fernando da Silva
Molecular dynamics and electronic properties of pyridiniumiodide chargetransfer complexes in acetonitrile solution
PN
100
Fernando Marques Lisboa
Uso da Expansão de RedlichKister 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 Dalmatti 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, exoanomeric and reverse anomeric
PN
107
Francisco B. C. Machado
The singlet excited states of Nacenes (N=05): 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 cyclicAMP 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=211)
PN
113
Gabriel Heerdt
High Performance Collision Cross Section Calculation  HPCCS
PN
114
Gabriel Jordy Cascardo Araujo
Estudo das Propriedades FísicoQuímicas do Líquido Iônico 1Butil3MetilImidazólio 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 RuNO bond in rutheniumnitrosyl metallic complexes.
PN
116
Gabriel Modernell Zanotto
Charge Transfer descriptors application: TDDFT protocol for analysis on DMABN transitions and pushpull effect on DπA 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 ElectroOxidation 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’ disubstituted using the functional density theory
PN
124
Giseli Maria Moreira
Effect of microsolvation in lowenergy positron collisions with formaldehydewater 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
Guilherme Arantes Canella
Entanglement in disordered systems via DFT calculations
PN
129
Guedmiller Souza de Oliveira
Design of immunosensors assisted by computer simulations
PN
131
Guilherme Augusto Batista Soares
Competition for βCD cavity on inclusion complex of antihypertensive drugs and Excipient
PN
133
Guilherme de Souza Tavares de Morais
Polycarbonitrile: a DFT investigation of structural stability
PN
134
Guilherme Luiz Chinini
CBSQB3 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 J. Costa
Fully Anharmonic Resonance Raman Spectrum of Diatomics Through Vibrational CI Calculations
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 SFluoxetine Oxalate: Theoretical Insights on Preferential Crystallization of RSFluoxetine Antidepreessant
PN
143
Igo Tôrres Lima
Molecular Modeling of AzoEnaminone Derivatives in Solvent Medium: Investigation of the Nonlinear Optical Properties
PN
144
Igor Araujo Lins
Metastability of the lowlying 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
148
Italo Curvelo Anjos
Evaluation of αlapachones 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 antioxidantrelated properties of myricetin
PN
151
J. C. 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 Fesuperoxide dismutase
PN
154
Javier Oller
Global and local reactivity descriptors based on quadratic and linear energy models in alpha, betaunsaturated 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 4DQSAR 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 AHASimazaquin system by Molecular Dynamics to design an enzymebased 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
PN
165
Josene Maria Toldo
New insights on PhotoFries 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 Fluorinecontaining Agrochemicals
PN
168
Juliana Cecília de Carvalho Gallo
Hierarchical virtual screening for identification of Leishmania braziliensis Nmyristoyltraferase 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(PP)(CO)2: A DFT and ab initio Study
PN
171
Julio Cesar Guedes Correia
PiPi 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
174
Larissa de Mattos Oliveira
Pharmacophore and dockingbased 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(2,5pdc)(H2O)2].H2O}n and its dehydrated and delaminated forms.
PN
177
Laurent Emmanuel Dardenne
DockThor 2.0: a Free Web Server for ProteinLigand Virtual Screening
PN
178
Leandro Rezende Franco
Photophysics and Thermoquemistry of 18 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 polyfuranbased 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
186
Letícia C. Assis
Theoretical studies of PP5Mg2+ with potential inhibitors and H304A mutation
PN
187
Letícia Maia Prates
Effect of the Metal‒Support Interaction on the Adsorption of NO on Pd4/γAl2O3
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 CC
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 JCoupling Constants of Tl−Pt Bonded Metal Complexes in Aqueous Solution: Ab Initio Molecular Dynamics and Localized Orbital Analysis
PN
193
Lucas ModestoCosta
On the electronic origin of the highefficiency 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
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 SpinSpin 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/NNitroso Aldol Reactions
PN
204
Lyzette Gonçalves Moraes de Moura
Theoreticalexperimental study of asphaltene properties
PN
205
Felipe A. La Porta
Firstprinciple calculations and ab initio direct dynamics study on the molecular mechanism of the 1,3dipolar 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) MetalSubstitued 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 graphenebased 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 Nicola 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 PropriedadeEstrutura 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) MetalSubstituted 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 selfaggregation of asphaltene model compounds
PN
230
Mateus Xavier Silva
MultiElectronicState 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 Microreactor
PN
233
Matheus Ruas Miranda Signorelli
Study of new Azo Dyes for DSSCs using DFT
PN
234
Mauricio A. VegaTeijido
A study on the reaction of hydroselenyl (HSe. ) and selenenic (HSeO. ) radicals
PN
236
Mauricio D. CoutinhoNeto
Large amplitude motion affects cleavage reaction barrier in HIV protease
PN
237
Maurício P. Franco
A DFT study on MorDalPhos ligand in ammonia monoarylation by BuchwaldHartwig 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 ALK5
PN
241
Milene Aparecida Rodrigues 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 betaAlanine conformers in the gas phase
PN
243
Mirele Bastos Pinto
Theoretical Study of Cleavage Surfaces and Water Adsorption on BNb2O5
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 IGPZnO and IGPZnO 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 4kinase 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 NAlkyl 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) + cisCH3OCHO: 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 RP 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 oiodoxybenzoic acid Reagent.
PN
258
Paula HomemdeMello
ExcitedState Intramolecular Proton Transfer in triphenylimidazolic compounds
PN
260
Paulo Henrique Ribeiro Amaral
Corevalence stockholder AIM analysis and its connection to nonadiabatic effects in small molecules
PN
261
PAULO ROBERTO GARCÊS GONÇALVES JÚNIOR
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 3Benzyl(arylmethylene)furan2(5H)ones and Their Herbicide Activity
PN
266
Pollyanna P. Maia
Encapsulation process of pCymene into BetaCyclodextrin: 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 Topdown 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 DielsAlder 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 GIAOmPW1PW91/321G//PM7 Level of Theory
PN
276
Rhuiago Mendes de Oliveira
Combination of Electronic Structure Calculations and Rovibrational Spectroscopic Constants for Enhancement of LennardJones Potential in the Description of Molecules Involving GasNobles
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
HS…Pi interactions
PN
281
Roberta P. Dias
Effect of counterion on the selfassembly of Nhydroxy 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 HZSM5 zeolite
PN
286
Rogério V. 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 Nunes Rodrigues
Theoretical investigations of nonlinear optical properties of two heterocyclic chalcones.
PN
289
Tatiane Nicola Tejero
Theoretical Investigation of the Biginelli Reaction Mechanism: When Knoevenagel is a Possible Mechanism Pathway
PN
291
Sarah Arvelos
Adsorption of CO2C3H8 mixtures on NaZSM5: a molecular simulation study
PN
292
Shawan K. de C. Aldeida
Probing the effect of sugar substitution on the antioxidantrelated properties of flavonols
PN
293
Silviana Corrêa
Theoretical study of the molecular fragmentation mechanism of the hybrid δFeOOH/PMMA
PN
294
Sinkler Tormet G.
Molecular Dynamics Simulations of a new family of Glycoside Hydrolase (GHX)
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 TWOPHOTON ABSORPTION CROSS SECTION
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 CH 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 HCFC133a
PN
304
Thayane Paula Dias Caldeira
Metal‒Support Interaction Effect on the Nucleation of Pdn particles (n=16) on (110C) γAl2O3 surface
PN
306
Thiago de Souza Duarte
Theoretical Study of Interactions between Drugs and MetalOrganic 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 TiO2 Anatase Nanoparticles
PN
312
Ulisses José de Faria Junior
Multiconfigurational Study of X2+ and A2 States of BeF, MgF and CaF molecules
PN
313
Verlucia Amanda Machado de Freitas
Molecular properties of Nbenzoyl2hydroxybenzamide 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 Sdonor 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 βocimene
PN
321
Virginia Camila Rufino
Thermochemistry of the atmospheric decomposition of βocimene initiated by OH radical
PN
322
Vitor H. Menezes da Silva
Theoretical Study on Selectivity Trends in (Nheterocyclic 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
Electronicstructural study of the interaction of inhibitors of the protein AblBcr tyrosine kinase in mutated form against the wildtype
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