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
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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 TiO​2 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