Thesis

Leandro Greff da Silveira

"Quantum Mechanical calculations in the development of 3-(4-alkyloxyphenyl)-5-(4-aryl)isoxazole Liquid Crystals Series"

Doctoral Thesis - Defended on July 06, 2024
Graduate Program in Chemistry
Supervisor: Paolo Roberto Livotto, Co-Supervisor: Giacomo Prampolini

Vinícius Esteves Teixeira

"Theoretical study of the effect of contraion in the polymerization mechanism by organometallics catalist as such as iron bis imino pyridines and nickel diimines
Doctoral Thesis - Defended on November 16, 2020

"Polyurethanases: Computational study of enzymes with potential action on the degradation of polyurethanes"
Doctoral Thesis - Defended on July 12, 2019
Graduate Program in Chemistry

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
Graduate Program in Chemistry
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
Graduate Program in Chemistry
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
Graduate Program in Chemistry
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
Graduate Program in Chemistry
Supervisor: Paulo Augusto Netz

William Kelbert Nitschke

"Molecular Dynamics of Jaburetox and derived peptides in phospholipid bilayer"

Doctoral Thesis - Defended on July 8, 2016

Graduate Program in Chemistry

Supervisor: Hubert Karl Stasse 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, 201

Graduate Program in Chemistry

• Supervisor: Paulo Fernando Bruno GonçalvesFábio 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
  Graduate Program in Chemistr
• 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
  Graduate Program in Chemistry
  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
Graduate Program in Chemistry
Supervisor: Paolo Roberto Livotto

Norka Beatriz Huaman Lozano
"Induced far infrared absorption in liquid methane"
Doctoral Thesis - Defended on October 30, 2008
Graduate Program in Chemistry
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
Graduate Program in Chemistry
Supervisor: Hubert Karl Stassen

Eduardo Fischli Laschuk
"New Semiempirical Formalism for Quantum Chemical Calculations"
Doctoral Thesis - Defended on August 19, 2005
Graduate Program in Chemistry
Supervisor: Paolo Roberto Livotto

Márcio Marques Martins
"Influence of molecular parameters on Time Correlation Functions of Mechanical Solvation Dynamics"
Doctoral Thesis - Defended on September 22, 2004
Graduate Program in Chemistry
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
Graduate Program in Chemistry
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
Graduate Program in Chemistry
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"<br>

• 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
• 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 Nezt
• 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

   

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• 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  Roberto Livotto