Trabalhos Apresentados

Identificação	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. Contreras-García	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	Ion-Mobility Mass Spectrometry: Shooting Proteins into a Buffer Gas
PL 08	Sebastian Fernandez-Alberti	Photodynamics of light harvesting molecules: energy transfer, localization, molecular scrambling and state-specific 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 domain-2 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 charge-charge transfer-dipolar 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 1-nitronaphthalene performing CASPT2//CASSCF static computations and DD-vMCG dynamics.
PA 11	Puspitapallab Chaudhuri	A molecular approach towards the atmospheric implications of aerosol formation
PA 12	Marcos S. Amaral	High-performance 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 electron-induced degradation in methylated nitroimidazoles
PA 20	Luciano Tavares da Costa	Local environment structure and dynamics of CO2 in the 1-ethyl-3- 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 Core-Modified 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 Oliveira-Filho	Multireference Coupled-Cluster Benchmark for Transition Metal Molecules: Comparison with Experimental Data and Assessment of Standard Coupled-Cluster 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(urethane-urea) 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 Pediocin-Plantaricin 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 Sequential-QM/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 1,3-dipolar 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 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 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 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 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 (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 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 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. Dias de Oliveira	Aflatoxin B1: An Inactivation Proposal.
PN 047	Camargo, L.T. F. M	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 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, 1,4-dioxane and Water
PN 065	David Wilian Oliveira de Sousa	Are One-Electron Bonds Any Different from Standard Two-Electron Covalent Bonds?
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 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 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 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 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, 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	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	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 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 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 148	Italo Curvelo Anjos	Evaluation of α-lapachones 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	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 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
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(PP)(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 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 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 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 Gonçalves 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 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 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 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 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 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 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 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 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 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 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 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 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 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

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