Thesis
-
Vanessa Petri do Canto
"Polyurethanases: computational study of enzymes with potential action on the degradation of polyurethanes"
Doctoral Thesis - Defended on July 12, 2019
Chemistry Graduate Program
Supervisor: Paulo Augusto Netz -
Helen Nathalia Thompson
"Computational investigation of prionic diseases: influence of the force fields and the states of protonation in the structural conversion of the cellular prion protein"
Doctoral Thesis - Defended on August 10, 2018
Chemistry Graduate Program
Supervisor: Hubert Karl Stassen -
Chiara Valsecchi
"Theoretical studies of ionic pairs based on the imidazole at atomistic and coarse-grained in solution and biological membranes"
Doctoral Thesis - Defended on March 26, 2018
Chemistry Graduate Program
Supervisor: Hubert Karl Stassen -
Josene Maria Toldo
"Photochemistry of aromatic carbamates and derivatives by electronic structure methods: from Photo-Fries rearrangement to pesticide degradation"
Doctoral Thesis - Defended on October 20, 2017
Chemistry Graduate Program
Supervisor: Paulo Fernando Bruno Gonçalves -
Tiago Espinosa de Oliveira
"Computational investigations of structural, thermodynamic and dynamic properties of the thermosensitive polymer poly (N-isopropylacrylamide) in aqueous solution"
Doctoral Thesis - Defended on November 22, 2016
Chemistry Graduate Program
Supervisor: Paulo Augusto Netz -
William Kelbert Nitschke
"Molecular Dynamics of Jaburetox and derived peptides in phospholipid bilayer"
Doctoral Thesis - Defended on July 8, 2016
Chemistry Graduate Program
Supervisor: Hubert Karl Stassen -
Sandro Marmitt
"Mechanistic investigation of organic cycles for CO2 fixation in presence of ionic liquids: a theoretical and computational approach"
Doctoral Thesis - Defended on December 15, 2015
Chemistry Graduate Program
Supervisor: Paulo Fernando Bruno Gonçalves - Fábio dos Santos Grasel
"Investigation of the interaction between benzazole-derived fluorecent ligands with B-DNA by Docking and Molecular Dynamics"
Doctoral Thesis - Defended on December 19, 2013
Chemistry Graduate Program
Supervisor: Paulo Augusto Netz - Elvis Sidnei Böes
"Computational Study of Imidazolium Tetrafluorborates Ionic Liquids with Unsaturated Side Chains"
Doctoral Thesis - Defended on April 27, 2012
Chemistry Graduate Program
Supervisor: Hubert Karl Stassen - Leonardo Uhlmann Soares
"Theoretical Calculations of the Hydrogen Abstraction Reactions from ethanol through Eletronic Structure Methods with CC basis sets and Extrapolation Models"
Doctoral Thesis - Defended on January 31, 2012
Chemistry Graduate Program
Supervisor: Paolo Roberto Livotto - Norka Beatriz Huaman Lozano
"Induced far infrared absorption in liquid methane"
Doctoral Thesis - Defended on October 30, 2008
Chemistry Graduate Program
Supervisor: Hubert Karl Stassen - Jones de Andrade
"Ionic Liquids : Force Field Development and study of their physical and structural properties"
Doctoral Thesis - Defended on February 19, 2008
Chemistry Graduate Program
Supervisor: Hubert Karl Stassen - Eduardo Fischli Laschuk
"New Semiempirical Formalism for Quantum Chemical Calculations"
Doctoral Thesis - Defended on August 19, 2005
Chemistry Graduate Program
Supervisor: Paolo RobertoLivotto - Márcio Marques Martins
"Influence of molecular parameters on Time Correlation Functions of Mechanical Solvation Dynamics"
Doctoral Thesis - Defended on September 22, 2004
Chemistry Graduate Program
Supervisor: Hubert Karl Stassen - Sílvia Dani
"Molecular Dynamics computer simulation of spectroscopyc equilibrium properties in CS2/C6C6 liquid mistures"
Doctoral Thesis - Defended on October 22, 2003
Chemistry Graduate Program
Supervisor: Hubert Karl Stassen - Paulo Fernando Bruno Gonçalves
"New models for calculation of Free Energy of Solvation in Molecular Dynamics simulations"
Doctoral Thesis - Defended on February 2, 2003
Chemistry Graduate Program
Supervisor: Hubert Karl Stassen
Dissertations
- Eduarda Sangiogo Gil
"Photophysical and photochemical study of azide derivatives and 1H-1,2,3-triazoles by electronic structure methods"Master Dissertation - Defended on August 29, 2019
Chemistry Graduate Program
Supervisor: Paulo Fernando Bruno Gonçalves - Roiney Beal
"Study of the photolysis of acetanilide and paracetamol by multiconfiguration methods"
Master Dissertation - Defended on August 29, 2018
Chemistry Graduate Program
Supervisor: Paulo Fernando Bruno Gonçalves - Ícaro Ariel Simon
"Molecular modeling in the study of receptor-ligand interactions and in the rational design of inhibitors of petrobacin biosynthesis in Bacillus Anthracis dehydroshikimato dehydratase as a target of new anti-anthrax therapies"
Master Dissertation - Defended on September 29, 2017
Chemistry Graduate Program
Supervisor: Paulo Augusto Netz - Matheus Rychescki Jacobs
"Parametrization of Quantum Mechanical derived Force Field for the Liquid Crystal 4-Cyano-4’-Pentylbiphenyl"
Master Dissertation - Defended on September 15, 2017
Chemistry Graduate Program
Supervisor: Paolo Roberto Livotto - Daniela Fachini
"Theoretical study of photophysics of structures containing the thioureia group using the TDDFT method"
Master Dissertation - Defended on January 10, 2017
Chemistry Graduate Program
Supervisor: Paulo Fernando Bruno Gonçalves - Maíra Thiesen
"Computational study via Molecular Dynamics of poly(vinyl alcohol) functionalized with RGD tripeptide"
Master Dissertation - Defended on January 31, 2017
Graduate Program in Materials Science
Supervisor: Rosane Michele Duarte Soares Co-Supervisor: Hubert Karl Stassen - Márcia Ilone Klipstein Weissheimer
"Study of the interaction of Ionic Liquids of pharmacological interest with POCP membrane by Molecular Dynamics Simulation"
Master Dissertation - Defended on May 28, 2015
Chemistry Graduate Program
Supervisor: Hubert Karl Stassen - Guilherme Kilpp Gonzatti
"Computational investigation of water vitrification and solvation of DNA"
Master Dissertation - Defended on May 29, 2015
Chemistry Graduate Program
Supervisor: Paulo Augusto Netz - Luis André Baptista Santos
"Study of the Association and Dissociation Mechanisms of the Netropsin and Hoechst 33258 ligands aganist differents DNA sequences."
Master Dissertation - Defended on February 24, 2015
Chemistry Graduate Program
Supervisor: Paulo Augusto Netz - Vinícius Esteves Teixeira
"DFT Theoretical Study of the Mechanism of Ethylene Insertion by catalists of bis(imino)pyridine Iron and alfa-diimine Nickel types."
Master Dissertation - Defended on December 19, 2014
Chemistry Graduate Program
Supervisor: Paolo Roberto Livotto - Vanessa Petry do Canto
"Computational methodologies applied to the Study of the Monoamine Oxidase A and B with Substrates and Inhibitors"
Master Dissertation - Defended on February 20, 2014
Chemistry Graduate Program
Supervisor: Paulo Augusto Netz - Josene Maria Toldo
"Theoretical study of the [3+2] 1,3-Dipolar Cycloaddition reaction for obtaining the Isoxazoline ring using Density Functional Theory and Solvent Implicid Moldels"
Master Dissertation - Defended on March 27, 2013
Chemistry Graduate Program
Supervisor: Paulo Fernando Bruno Gonçalves - Helen Nathalia Thompson
"Structural Changes in the Cellular Prion Protein Induced by pH Variation"
Master Dissertation - Defended on May 23, 2012
Chemistry Graduate Program
Supervisor: Hubert Karl Stassen Co-Supervisor: Paulo Augusto Netz - Diego de Assis Giacomolli
"Functions that give Approximate Values of optimum Slater-type Orbital Exponents of Atoms in Molecules"
Master Dissertation - Defended on May 15, 2012
Chemistry Graduate Program
Supervisor: Paolo Roberto Livotto - William Kelbert Nitschke
"Linear Perfluoroalkanes and perfluorodecalines: Force Field Parametrization consistent with AMBER99 and Study of the molecular oxygen solvation"
Master Dissertation - Defended on February 3, 2011
Chemistry Graduate Program
Supervisor: Hubert Karl Stassen - Clarisse Gravina Ricci
"Computational Investigation of the Interaction Mechanisms between Tröger bases and DNA"
Master Dissertation - Defended on February 25, 2010
Chemistry Graduate Program
Supervisor: Paulo Augusto Netz - Alex Sandro Cardoso de Andrade
"Molecular Dynamics of the antitumoral drug ecteinascidin and its interactions with DNA"
Master Dissertation - Defended on April 23, 2008
Chemistry Graduate Program
Supervisor: Paulo Augusto Netz - Jéferson Segalin
"Charge parameters for the force field and structural analysis of the aminosteroid Squalamine"
Master Dissertation - Defended on February 21, 2008
Chemistry Graduate Program
Supervisor: Hubert Karl Stassen - Raquel da Silva Leviski
"Computational study of the interaction between an anionic lipidic bilayer and Moricine"
Master Dissertation - Defended on June 7, 2006
Chemistry Graduate Program
Supervisor: Hubert Karl Stassen Co-Supervisor: Paulo Fernando Bruno Gonçalves - Leandro Greff da Silveira
"Theoretical studies of the deracemizing alkylation reaction in chiral enamines"
Master Dissertation - Defended on July 14, 2005
Chemistry Graduate Program
Supervisor: Paolo Livotto Co-Supervisor: Paulo Augusto Netz - Lucas Bourscheidt
"Computational study of dialkylimidazolium type ionic liquids"
Master Dissertation - Defended on June 27, 2005
Chemistry Graduate Program
Supervisor: Hubert Karl Stassen - Elvis Sidnei Böes
"Theoretical study of the solvation of anions in organic solvents"
Master Dissertation - Defended on April 29, 2005
Chemistry Graduate Program
Supervisor: Hubert Karl Stassen - Edson Bernardi
"Solvation dynamics of a monoatomic solute in Argon and the Linear Responce Theory"
Master Dissertation - Defended on June 16, 2004
Chemistry Graduate Program
Supervisor: Hubert Karl Stassen - Jones de Andrade
"Force Field development and physical properties study of dialkylimidazolium type ionic liquids"
Master Dissertation - Defended on July 29, 2002
Chemistry Graduate Program
Supervisor: Hubert Karl Stassen - Rodrigo Sebastian Iglesias
"Theoretical computational study of the intramolecular proton transfer in molecules of 2-(2'-hydroxyphenyl)benzazoles type"
Master Dissertation - Defended on January 27, 2000
Chemistry Graduate Program
Supervisor: Paolo Roberto Livotto - Paulo Fernando Bruno Gonçalves
"Molecular cavities optimization using the Polarizable Continuun Model in the AM1 and MNDO/PM3 semiempirical methods"
Master Dissertation - Defended on February 25, 1999
Chemistry Graduate Program
Supervisor: Paolo Roberto Livotto - Luís Henrique Wasilewski
"Density Functional Theory calculations of ethyne-palladium molecules"
Master Dissertation - Defended on April 8, 1997
Chemistry Graduate Program
Supervisor: Paolo Livotto