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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

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

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

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Linhas de Pesquisa

 
Estudo das Propriedades Físicas e Estruturais de Líquidos Iônicos (Parametrização de Campo de Força e Dinâmica Molecular):
 
Líquidos iônicos, ou RTILs, são uma classe de solventes com considerável potencial para o uso em Química Limpa devido a uma fantástica combinação de propriedades físicas e físico-química únicas. O estudo dessas propriedades a um nível microscópico é o objetivo desta linha de pesquisa. Por se tratarem de sistemas consideravelmente novos, a parametrização prévia de novos campos de força para esses sistemas se mostra necessária. 
 
Interação de Fármacos e DNA (Dinâmica Molecular e Docking):
 
Estudo por técnicas de dinâmica molecular e docking das interações de agentes antitumorais com seqüências estabelecidas de DNA, procurando compreender essa interações e daí a sua atividade, bem como promover propostas de melhorias de design desses agentes. 
 
Interação de Fármacos e Membranas (Dinâmica Molecular all-atom e coarse-grain):
 
Estudo por técnicas de dinâmica molecular all-atom e coarse-grain, empregando campos de força já estabelecidos na literatura, da interação de diferentes fármacos em estudo com bicamadas lipídicas, modelando as membranas de bactérias e atuação e eficácia sobre as mesmas, bem como provendo insights sobre a forma de atuação que podem levar a melhorias ou novas propostas de design de antibióticos. 
 
Simulação de Moléculas com Interesse Biológico:
 
Utilizar métodos da simulação computacional, especialmente a simulação por dinâmica molecular, para investigar a interação de fármacos com DNA e proteínas e processos dinâmicos em proteínas. 
 
Solventes Perfluorados como Carreadores Gasosos Intravenosos (Parametrização de Campo de Força e Dinâmica Molecular):
 
O emprego de solventes perfluorados, devido à sua altíssima capacidade de dissolução de gases, como carreadores gasosos (ou mais popularmente "sangue artificial") já é estabelecida e conhecida na indústria e meio médico. Aqui se objetiva explorar esses solventes, bem como as suas interações diferenciadas com as moléculas de gases, de forma a explicar e possivelmente propor aprimoramentos e otimizações dos mesmos voltados a essas aplicações. Por se tratarem de sistemas consideravelmente novos, a parametrização prévia de novos campos de força para esses sistemas se mostra necessária. 
 
Estudo fotoquímico e fotofísico de moléculas e mecanismos de reações orgânicas no estado excitado.
 







 

 

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  • VADER: Cluster de 20 nodos quad-core com sistema de filas Torque/Maui. Possui 1 master-node com 12 Gbytes de memória e 9 Tbytes de disco. Os nodos possuem 8Gbytes de memória e 1Tbyte de disco por nodo. Dedicado para simulações clássicas. 





 
  • SIDIOUS: Cluster com master dual-Opteron com um total de 8 núcleos, 32 GBytes de RAM e 3 TBytes de disco rígido e 13 nodos octa-core (AMD Bulldozer FX-8150 e AMD Vishera FX-8350), 32 GBytes de memória e 1 TByte de disco por nodo, dedicado para cálculos quânticos.


 

 

  • Um servidor dedicado com área total de disco para os usuários de 6 TBytes.
  •  
  • Um servidor de backup semanal automatizado.
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  • Três servidores com interface WEBMO
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  • Vários terminais linux.

 

 

 

Software

 

  • AmberTools
  •  
  • AutoDock
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  • AutoDock Vina
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  • Gamess
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  • Gaussian 16
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  • Gaussview 6
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  • Gromacs
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  • MOPAC
  • OpenMolcas
  •  
  • Q-Chem
  •  
  • VMD
  •  
  • WEBMO
  •  
  • X3DNA

 

 

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         Theoretical Chemistry Group publications in scientific journals.

 

 2024

 

2023

 

2022

 

Merlo, Aloir Antonio; Gonçalves, Itamar; Lavayen, Vladimir; Livotto, Paolo Roberto; Weber, Caroline Sabrina Batista; Halfen, Renato Arthur Paim; Walba, David, M.; Rosa, Rafaela Raupp da
"Effect and nano-segregation in Δ2-isozaxoline and isoxazole on the mesogenic behavior of 1,3-bis-isophthalimines"
Liquid Crystals 49(5),699-708 (2022)
doi:10.1080/02678292.2021.2005164

Prampolini, Giacomo; Silveira, Leandro Greff da; Vilhena, Jose Guilherme; Livotto, Paolo Roberto
"Predicting spontaneous orientational self-assembly: design of materials with Quantum Mechanically Derived Force Fields"
The Journal of Physical Chemistry Letters 13(1), 243-50 (2022)
 doi: 10.1021/acs.jpclett.1c03517

  

2021

 

Vilhena, José Guilherme; Silveira, Leandro Greff da; Livotto, Paolo Roberto; Cacelli, Ivo; Prampolini, Guiacomo
"Automated Parameterization of Quantum Mechanically Derived Force Fields for Soft Materials and Complex Fluids: Development and Validation
Journal of Chemical Theory and Computation 17(7), 4449-64 (2021)
 doi: 10.1021/acs.jctc.1c00213

2020

Silva, Alan de Souza da; Livotto, Paolo Roberto; Santos, João Henrique Zimnoch dos
"Experimental-theoretical study of the epoxide structures effect on the CO2 conversion to cyclic carbonates catalyzed by hybrid titanate nanostructures"
Journal of CO2 Utilization 37, 20-8 (2020)
doi:10.1016/j.jcou.2019.11.024 target=_">doi: 10.1016/j.jcou.2019.11.024

Teixeira,Vinícius Esteves; Livotto, Paolo Roberto;
"The mechanism of the reaction between MAO and TMA: DFT study of the electronic structure and characterization of transition states for [AlOMe]6, [AlOMe]9 and [AlOMe]16 cages"
Journal of Molecular Graphics and Modelilng 99,art.107626 (2020)
doi:10.1016/jmgm.

Silva, Alan de Souza da; Livotto, Paolo Roberto; Santos, João Henrique Zimnoch dos
“Hybrid silica as cues for understanding the role of water in dry-zeolite synthesis"

Applied Surface Science 508, 20-8 (2020)

doi:10.1016/j.apsusc.2020.145305

Silva, José Adriano da; Netz, Paulo Augusto; Meneghetti, Mario Roberto
"Growth mechanism of gold nanorods: The effect of tip-surface curvature as revealed by Molecular Dynamics simulations."
Langmuir 36(1), 257-63 (2020)
doi:10.101021/acs.langmuir.9b03235

 

 2019

 

Bakhshandeh, Amin; Segala, Maximiliano
"Adsorption of polyelectrolytes on charged microscopically patterned surfaces "
Journal of Molecular Liquids 294, art. 111673 (2019)
doi:10.1016/j.molliq,2019.111673

Cacelli, Ivo; Lipparini, Felippo; Silveira, Leandro Greff da; Jacobs, Matheus; Livotto, Paolo Roberto; Prampolini, Giacomo

"Accurate interaction energies by spin component scaled Möller-Plesset second order perturbation theory calculations with optimized basis sets (SCS-MP2mod): Development and application to aromatic "
Journal of Chemical Physics 150, art. 234113 (2019)
doi:10.1063/1.5094288

Canto, Vanessa Petri do; Thompson, Claudia Elisabeth; Netz, Paulo Augusto
"Polyurethanases: three-dimensional structures and molecular dynamics simulations of enzymes that degrade polyurethane"
Journal of Molecular Graphics and Modelling 89, 82-95 (2019)
doi:10.1016/j.jmgm.2019.03.001

Coelho, Felipe Lange; Gil ,Eduarda Sangiogo; Gonçalves, Paulo Fernando Bruno; Campo, Leandra Franciscato; Schneider, Paulo Henrique
"Intramolecular hydroamination of selenoalkynes to 2‐selenylindole in absence of catalyst"
Chemistry - An European Journal 2019(25), 8157-62 (2019)
doi:10.1002/chem.201901667

Figueiredo, Wallace Torres de; Della Mea, Guilherme Basso; Segala, Maximiliano; Baptista; Daniel Lorscheitter; Escudero, Carlos; Pérez-Dieste, Virginia; Bernardi, Fabiano
"Understanding the Strong Metal–Support Interaction (SMSI) effect in CuxNi1–x/CeO2 nanoparticles for enhanced catalysis"
ACS Applied Nano Materials 2(4), 2559-73 (2019)
doi:10.1021/acsanm.9b00569

Qadir, Mohammad Irfan; Zanatta, Marcileia; Gil, Eduarda Sangiogo; Stassen, Hubert Karl ; Gonçalves, Paulo Fernando Bruno; Silveira Neto, Brenno Amaro da; Souza, Paulo Eduardo Narciso de, Dupont, Jairton
"Photocatalytic reverse semi-combustion driven by Ionic Liquids"
Journal of CO2 Utilization 37(5), 20-8 (2019)
doi:10.1002/cssc.201802974

Santos, Fabiano da Silveira; Zanotto, Gabriel Modernell; Argomedo, Luis Miguel Zaravia; Rocha, Mariana Pompilio Darbem; Gonçalves, Paulo Fernando Bruno; Stéfani, Hélio Alexandre; Rodembusch, Fabiano Severo
"Synthesis, experimental and theoretical photophysical study of proton transfer based oxazoline fluorophores. Potential tailor made optical sensors for enantiomeric detection in solution"
Dyes and Pigments 165, 372-82 (2019)
doi:10.1016/j.dyepig.2019.02.047


Santos, Luis André Baptista dos; Netz, Paulo Augusto
"Single molecule force spectroscopy of a streptomicyn-binding. RNA aptamer: an out-of-equilibrium molecular dynamics study."
Journal of Chemical Physics 151(22), art. 195102 (2019)
doi:10.1063/1.5128126

Santos, Maike Antonio dos; Habitzreuter; Marco Antônio; Schwade, Marcelo Henrique; Borrasca, Rubens; Antonacci, Mateus; Gonzatti, Guilherme Kilpp; Netz, Paulo Augusto; Barbosa, Márcia Cristina Bernardes
"Dynamical aspects of supercooled TIP3P–water in the grooves of DNA"
Journal of Chemical Physics 150, 235101 (2019)
doi:10.1063/1.5100601


Schwingel, Liege Cassia; Bianchi, Sara Elis; Zorzi, Giovanni Konat; Gonçalves, Paulo Fernando Bruno;Teixeira, Helder Ferreira; Bassani, Valquiria Linck
"Quercetin and 3-O-methylquercetin in vitro skin layers permeation/retention from hydrogels: why only a methoxy group difference determines different behaviors?"
Journal of Pharmacy and Pharmacology 71(5), 733-45 (2019)
doi:10.1111/jphp.13050

Soares, Franciela Arenhart; Ceschi, Marco Antonio; Franceschini; Daniel Baldin; Canto, Vanessa Petri do; Netz, Paulo Augusto; Campo, Leandra Franciscato
"Tianeptine esters derivatives: A Study of protein-drug interaction performed by fluorescence quenching and Molecuar Docking."
Journal of the Brazilian Chemical Society 30(10), 2125-35 (2019)
doi:10.21577/0103-5053.20190090

Wiethaus, Guilherme; Toldo, Josene Maria; Santos, Fabiano da Silveira; Duarte, Rodrigo da Costa; Gonçalves, Paulo Fernando Bruno; Rodembusch, Fabiano Severo
"Experimental and theoretical investigation of long-wavelength fluorescence emission in push–pull benzazoles: intramolecular proton transfer or charge transfer in the excited state?"
Physical Chemistry Chemical Physics 21(8), 4408-20 (2019)
doi:10.1039/C8CP05186K

2018

Coelho, Felipe Lange; Braga, Cláudia de Ávila; Zanotto, Gabriel Modernell; Gil, Eduarda Sangiogo; Campo, Leandra Franciscato; Gonçalves, Paulo Fernando Bruno; Rodembusch, Fabiano Severo; Santos, Fabiano da Silveira
"Low pH optical sensor based on benzothiazole azo dyes"
Sensors and Actuators B 259(3), 514-25 (2018)
doi:10.1016/j.snb.2017.12.097

Dal Bó, Alexandre Gonçalves; Duarte, Rodrigo da Costa; Cercená, Rodrigo; Peterson, Michael; Rafique, Jamal; Saba, Sumbal; Zapp, Eduardo; Gil, Eduarda Sangiogo; Gonçalves, Paulo Fernando Bruno; Rodembusch, Fabiano Severo; Frizon, Tiago Elias Allievi
"New long-chain donor-acceptor-donor pyromellitic diimide (PMDI) derivatives. A combined theoretical and experimental study"
Dyes and Pigments 157, 143-50 (2018)
doi:10.1016/j.dyepig.2018.04.053

Debia, Natalí Pires; Saraiva, Maiara Torchelsen; Martins, Bruna Simões; Beal, Roiney; Gonçalves, Paulo Fernando Bruno; Rodembusch, Fabiano Severo; Alves, Diego; Lüdtke, Diogo Seibert
"Synthesis of amino acid-derived 1,2,3-triazoles: development of a nontrivial fluorescent sensor in solution for the enantioselective sensing of a carbohydrate and bovine serum albumin interaction"
Journal of Organic Chemistry 83(3), 1348-57 (2018)
doi:10.1021/acs.joc.7b02852

Diedrich, Denise; Lopes, Andréia Cristina Wildner Campos; Silveira, Thayse Freitas; Silva, Glória Narjara Santos da; Santos, Francine dos; Canto, Vanessa Petry do; Gosmann, Grace; Bergold, Ana Maria; Zimmer, Aline Rigon; Netz, Paulo Augusto; Gnoatto, Simone Cristina Baggio
"SERCA plays a crucial role in the toxicity of a betulinic acid derivative with potential antimalarial activity"
Chemico-Biological Interactions, 287, 70-7 (2018)
doi:10.1016/j.cbi.2018.03.014

Jacobs, Matheus Rychescki; Silveira, Leandro Greff da; Prampolini, Giacomo; Livotto, Paolo Roberto; Cacelli, Ivo
"Interaction energy landscapes of aromatic heterocycles through a reliable yet affordable computational approach"
Journal of Chemical Theory and Computation 14(2), 543-56 (2018)
doi:10.1021/acs.jctc.7b00602

Lopes, João Paulo Bizzaro; Câmara, Viktor Saraiva; Russowsky, Dennis; Santos, Fabiano da Silveira; Beal, Roiney; Nogara, Pablo Andrei; Rocha, João Batista Teixeira da; Gonçalves, Paulo Fernando Bruno; Rodembusch, Fabiano Severo; Ceschi, Marco Antônio
"Lophine and pyrimidine based photoactive molecular hybrids. Synthesis, photophysics, BSA interaction and DFT study"
New Journal of Chemistry 42(20),17126-37 (2018)
doi:10.1021/acs.jctc.7b00602

Lopes, Luana Dezingrini; Bortoluzzi, Adailton João; Prampolini, Giacomo; Santos, Francisco Paulo dos; Livotto, Paolo Roberto; Merlo, Aloir Antônio
"Structural and morphological aspects of small 3,5-disubstituted isoxazoles"
Journal of Fluorine Chemistry 211, 24-36 (2018)
doi:10.1016/j.jfluchem.2018.04.007

Morais, Maurina Eduardo; Grillo, Igor Barden; Stassen, Hubert Karl; Seferin, Marcus; Scholten, Jackson Damiani
"The effect of an electron-withdrawing group in the imidazolium cation: the case of nitro-functionalized imidazolium salts as acidic catalysts for the acetylation of glycerol"
New Journal of Chemistry 42(13), 10774-83 (2018)
doi:10.1039/C8NJ02520G

Moura, Cleverson Alves da Silva; Belmonte, Guilherme Kretzmann; Segala, Maximiliano; Gonsalves, Kenneth E.; Weibel, Daniel Eduardo
"Polarization dependence in the carbon K-edge photofragmentation of MAPDST photoresist: An experimental and theoretical study"
Journal of Physical Chemistry C 122(50), 28619-28 (2018)
doi:10.1021/acs.jpcc.8b07288

Oliveira, Tiago Espinosa de; Marques, Carlos M.; Netz, Paulo Augusto
"Molecular dynamics study of the LCST transition in aqueous poly(N-n-propylacrylamide)"
Physical Chemistry Chemical Physics 20(15),10100-7 (2018)
doi:10.1039/C8CP00481A

Rodrigues, Leandro da Silva; Andrade, Jones de; Gasparotto, Luíz Henrique da Silva
"Electromotive Force versus Electrical Potential Difference: approaching (but not yet at) equilibrium"
Journal of Chemical Education, 95(10), 1811-5 (2018)
doi:10.1021/acs.jchemed.8b00249

Romão, Luciana Ferreira; Canto, Vanessa Petry do; Netz, Paulo Augusto; Moura Neto, Vivaldo; Pinto, Ângelo Cunha; Follmer, Cristian
"Conjugation with polyamines enhances the antitumor activity of naphthoquinones against human glioblastoma cells"
Anti-Cancer Drugs 29(6), 572-9 (2018)
doi:10.1097/CAD.0000000000000619

Schneider, Felipe Silveira de Souza; Segala, Maximiliano, Caramori, Giovanni Finoto; Silva, Éder Henrique da; Parreira, Renato Luis Tame; Schrekker, Henri Stephan; van Leeuwen, Piet Wilhelm Nicolaas Maria
"How do secondary phosphine oxides interact with silver nanoclusters? Insights from Computation"
Journal of Physical Chemistry C 122(37), 21449-61 (2018)
doi:10.1021/acs.jpcc.8b06244

Silva, Cláudia de Brito da; Gil, Eduarda Sangiogo; Santos, Fabiano da Silveira; Morás, Ana Moira; Steffens, Luiza; Gonçalves, Paulo Fernando Bruno; Moura, Dinara Jaqueline; Lüdtke, Diogo Seibert; Rodembusch, Fabiano Severo
"Proton-transfer based azides with fluorescence off–on response for detection of hydrogen sulfide. An experimental, theoretical and bioimaging study"
Journal of Organic Chemistry 83(24), 15210-24 (2018)
doi:10.1016/j.ica.2018.06.052

Silveira, Carolina Hahn da; Garoforo, Emanuelly; Chaves, Otávio Augusto; Gonçalves, Paulo Fernando Bruno; Streit, Lívia; Iglesias, Bernardo Almeida
"Synthesis, spectroscopy, electrochemistry and DNA interactive studies of meso-tetra(1-naphthyl)porphyrin and its metal complexes"
Inorganica Chimica Acta 482, 542-53 (2018)
doi:10.1016/j.ica.2018.06.052


Silveira, Leandro Greff da; Jacobs, Matheus Rychescki; Prampolini, Giacomo; Livotto, Paolo Roberto; Cacelli, Ivo
"Development and validation of quantum mechanically derived force-fields: thermodynamic, structural and vibrational properties of aromatic heterocycles"
Journal of Chemical Theory and Computation 14(9), 4884-4900 (2018)
doi:10.1021/acs.jctc.8b00218

Simon, Nathália Marcolin; Zanatta, Marcileia; Neumann, Jessé Guilherme Mariano; Girard, Anne-Lise; Marin, Graciane; Stassen, Hubert Karl; Dupont, Jairton
"Cation‐Anion‐CO2 interactions in imidazolium based ionic liquid sorbents."
ChemPhysChem 19(21), 2879-84 (2018)
doi:10.1002/cphc.201800751

Thompson, Helen Nathalia; Thompson, Claudia Elizabeth; Caceres; Rafael Andrade; Laurent, Emmanuel Dardenne; Netz, Paulo Augusto; Stassen, Hubert Karl
"Prion protein conversion triggered by acidic condition: A Molecular Dynamics study through different Force Fields"
Journal of Computational Chemistry 39(24), 2000-11 (2018)
doi:10.1002/jcc.25380

2017

Cunha, Antonio Rodrigues da; Duarte, Evandro Luíz; Stassen, Hubert Karl; Lamy, Maria Teresa Moura; Coutinho, Kaline Rabelo
"Experimental and theoretical studies of emodin interacting with a lipid bilayer of DMPC"
Biophysical Reviews 9(5), 729-45 (2017)
doi:10.1007/s12551-017-0323-1


Gavazzoni, Cristina; Giovambattista, Nicolas; Netz, Paulo Augusto; Barbosa, Márcia Cristina Bernardes
"Structure and mobility of water confined in AlPO4-54 nanotubes"
Journal of Chemical Physics 146(23), art. 234509 (2017)
doi: 10.1063/1.4985626


Gotardo, Fernando; Cocca, Leandro Henrique Zucolotto; Acunha, Thiago Vargas; Vicente, Ana Carolina Longoni de Castro ; Toldo, Josene Maria; Gonçalves, Paulo Fernando Bruno; Iglesias, Bernardo Almeida; De Boni, Leonardo
"Investigating the intersystem crossing rate and triplet quantum yield of Protoporphyrin IX by means of pulse train fluorescence technique"
Chemical Physics Letters 674, 48-57 (2017)
doi: 10.1016/j.cplett.2017.02.055

Grasel, Fábio dos Santos; Castanho, Gabriel de Oliveira; Fontoura, Luiz Antônio Mazzini; Netz, Paulo Augusto
"Computational study of electronic effects from β-substituents on the tautomerism of naphthazarin derivatives"
Journal of the Brazilian Chemical Society 28(4), 567-74 (2017)
doi: 10.5935/0103-5053.2016019


Gündüz, Miyase Gözde; Silva, Cláudia de Brito da; Zanotto, Gabriel Modernell; Toldo, Josene Maria; Şimşek, Rahime; Şafak, Cihat; Gonçalves, Paulo Fernando Bruno; Rodembusch, Fabiano Severo
"Theoretical and experimental study of the ground and excited states of 1,4-dihydropyridine based hexahydroquinoline derivatives achieved by microwave irradiation"
New Journal of Chemistry 41(20), 11686-94 (2017)
doi: 10.5935/0103-5053.2016019

Leal, Bárbara Caroline; Aydos, Guilherme de Lemos Pinto; Netz, Paulo Augusto; Dupont, Jairton
"Ru-catalyzed estragole isomerization under homogeneous and ionic liquid biphasic conditions"
ACS Omega 2(3), 1146-55 (2017)
doi: 10.1021/acsomega.7b00078


Monçalves, Matias; Zanotto, Gabriel Modernell; Toldo, Josene Maria; Rampon, Daniel da Silveira; Schneider, Paulo Henrique; Gonçalves, Paulo Fernando Bruno; Rodembusch, Fabiano Severo; Silveira, Cláudio da Cruz
"Dipolar vinyl sulfur fluorescent dyes. Synthesis and photophysics of sulfide, sulfoxide and sulfone based D–π–A compounds"
RSC Advances 7(15), 8832-42 (2017)
doi: 10.1039/C6RA27989A

Oliveira, Jessica Fernanda Affonso de; Saito, Ângela; Bido, Ariadne Tuckmantel; Kobarg, Jörg; Stassen, Hubert Karl ; Cardoso, Mateus Borba
"Defeating bacterial resistance and preventing mammalian cells toxicity through rational design of antibiotic-functionalized nanoparticles"
Scientific Reports 7(1), art. 1326 (2017)

doi: 10.1038/s41598-017-01209-1

Oliveira, Tiago Espinosa de; Mukherji, Debashish; Kremer, Kurt; Netz, Paulo Augusto
"Effects of stereochemistry and copolymerization on the LCST of PNIPAm"
Journal of Chemical Physics 146(3), art. 034904 (2017)
doi: 10.1063/1.4974165

Toldo, Josene Maria; Barbatti, Mario; Gonçalves, Paulo Fernando Bruno
"A three-state model for the photo-Fries rearrangement"
Physical Chemistry Chemical Physics 19(29), 19103-8 (2017)
doi: 10.1039/c7cp03777e

Valsecchi, Chiara; Neumann, Jessé Guilherme Mariano; Stassen, Hubert Karl
"Molecular Dynamic studies of π+ − π− stacked imidazolium/Imidazolate ion pairs in chloroform solution"
Journal of Molecular Liquids 245, 103-8 (2017)
doi: 10.1016/j.molliq.2017.06.120

Zanatta, Marcileia; Santos, Francisco Paulo dos; Biehl, Cristina; Marin, Graciane; Ebeling, Gunter; Netz, Paulo Augusto; Jairton, Dupont
"Organocatalytic imidazolium ionic liquids H/D exchange catalysts"
Journal of Organic Chemistry 82(5), 2622-9 (2017)
doi: 10.1021/acs.joc.6b03029

2016

Balaguez, Renata Azevedo; Ricordi, Vanessa Gentil; Duarte, Rodrigo da Costa; Toldo, Josene Maria; Santos, Cristtofer de Moura; Schneider, Paulo Henrique; Gonçalves, Paulo Fernando Bruno; Rodembusch, Fabiano Severo; Alves, Diego
"Bis-arylsulfenyl- and bis-arylselanyl-benzo-2,1,3-thiadiazoles: synthesis and photophysical characterization"
RCS Advances 6(55), 49613-24 (2016)
doi: 10.1039/C6RA04157D

Barrera, Elisa Galland; Livotto, Paolo Roberto; Santos, João Henrique Zimnoch dos
"Hybrid silica bearing different organosilanes produced by the modified Stöber method"
Powder Technology 301, 486-92 (2016)
doi: 10.1016/j.powtec.2016.04.025

Gheno, Grasiele; Basso, Nara Regina de Souza; Livotto, Paolo Roberto; Ribeiro, Maria Rosário; Lourenço, João Paulo; Ferreira, Ana Elisa; Galland, Griselda Ligia Barrera de
"New post-metallocene-Ti catalyst with maltolate bidentade ligand: an investigation in heterogeneous polymerization reactions in different mesoporous supports"
Journal of the Brazilian Chemical Society 27(11), 2082-92 (2016)
doi: 10.5935/0103-5053.20160099

Milani, Jorge Luiz Sônego; Casagrande, Adriana Curi Aiub; Livotto, Paolo Roberto; Casagrande Jr., Osvaldo de Lázaro
"Synthesis and characterization of ether-imine-furfural [ONO] Nickel(II) complexes and their application in oligomerization of ethylene"
Applied Catalysis A 523, 247-54 (2016)
doi: 10.1016/j.apcata.2016.06.019

Netz, Paulo Augusto; Potestio, Raffaello; Kremer, Kurt
"Adaptive resolution simulation of oligonucleotides"
Journal of Chemical Physics 145, 234101 (2016)
doi: 10.1063/1.4972014

Nick, Thomas Alexander; Oliveira, Tiago Espinosa de; Pilat, Dominik Waldemar; Spenkuch, Felix; Butt, Hans-Jürgen; Helm, Mark; Netz, Paulo Augusto; Berger, Rüdiger
"Stability of a split Streptomycin binding aptamer"
Journal of Physical Chemistry B 120(37), 6479-89 (2016)
doi: 10.1021/acs.jpcb.6b02440

Oliveira, Tiago Espinosa de; Netz, Paulo Augusto; Kremer, Kurt; Junghans, Christoph; Mukherji, Debashish
"C-IBI: Targeting cumulative coordination within an iterative protocol to derive coarse-grained models of (multi-component) complex fluids."
Journal of Chemical Physics 144(17), art. 174106 (2016)
doi: 10.1063/1.4947253

Prampolini, Giacomo; Campetella, Marco; De Mitri, Nicola; Livotto, Paolo Roberto; Cacelli, Ivo
"Systematic and automated development of Quantum Mechanically Derived Force Fields: the challenging case of halogenated hydrocarbons."
Journal of Chemical Theory and Computation 12(11), 5525-40 (2016)
doi: 10.1021/acs.jctc.6b00705

Segala, Maximiliano; Schneider, Felipe; Caramori, Giovanni Finoto; Parreira, Renato Luis Tame
"An evaluation of electron donation as a mechanism of the stabilization of the chalcogenate-protected gold nanoclusters."
Phys Chem Phys 17(19), 3102-11 (2016)
doi: 10.1002/cphc.201600552

Tavares, Aline; Toldo, Josene Maria; Vilela, Guilherme Dreschler; Gonçalves, Paulo Fernando Bruno; Bechtold, Ivan Helmuth; Kitney, Stuart P.; Kelly, Stephen Malcolm; Merlo, Aloir Antônio
"Implications of flexible spacer rotational processes on the liquid crystal behavior of 4,5-dihydroisoxazole benzoate dimers"
New Journal of Chemistry 40(1), 393-401 (2016)
doi: 10.1039/C5NJ02199E

Toldo, Josene Maria; Merlo, Aloir Antônio; Gonçalves, Paulo Fernando Bruno

"The 1,3-dipolar cycloaddition of nitrile oxide to vinylacetic acid: Computational study of transition states selectivity, solvent effects, and bicyclo formation"

Journal of the Brazilian Chemical Society 27(7), 1202-16 (2016)

doi: 10.5935/0103-5053.20160016

Zanatta, Marcileia; Girard, Anne-Lise; Marin, Graciane; Ebeling, Gunter; Santos, Francisco Paulo dos; Valsecchi, Chiara; Stassen, Hubert Karl; Livotto, Paolo Roberto; Lewis, William; Dupont, Jairton
"Confined water in imidazolium based ionic liquids: a supramolecular guest@host complex case"
Physical Chemistry Chemical Physics 18(27), 18297-304  (2016)
doi: 10.1039/C6CP03112A

2015

Aroche, Débora Muller Pimentel; Toldo, Josene Maria; Descalzo, Rodrigo Roceti; Gonçalves, Paulo Fernando Bruno; Rodembusch, Fabiano Severo
"Photophysical characterisation of Tröger's base molecular scaffolds: A combined theoretical and experimental study."
New Journal of Chemistry 39(9), 6987-96 (2015)
doi: 10.1039/C5NJ01166C

Caramori, Giovanni Finoto; Picolli, Rafael de Mattos; Segala, Maximiliano; Muñoz-Castro, Álvaro; Guajardo-Maturana, Raul; Andrada, Diego Marcelo; Frenking, Gernot
"Cyclic trinuclear copper(I), silver(I), and gold(I) complexes: a theoretical insight."
Dalton Transactions 44(1), 377-85 (2015)
doi: 10.1039/C4DT02514H

Grasel, Fábio dos Santos; Oliveira, Tiago Espinosa de; Netz, Paulo Augusto
"Investigation of the interaction of 2-(2'-hydroxyphenyl)-benzoxazoles and their derivatives with B-DNA by docking and Molecular Dynamics."
Journal of the Brazilian Chemical Society 26(3), 420-33 (2015)
doi: 10.5935/0103-5053.20140293

Gonzatti, Guilherme Kilpp; Netz, Paulo Augusto; Fiel, Luana Almeida; Pohlmann, Adriana Raffin
"Colloidal dispersion stability: Kinetic modeling of agglomeration and aggregation."
Journal of the Brazilian Chemical Society 26(2), 373-80 (2015)
doi: 10.5935/0103-5053.20140290

Marmitt, Sandro; Gonçalves, Paulo Fernando Bruno
"A DFT study on the insertion of CO2 into styrene oxide catalyzed by 1-butyl-3-methyl-Imidazolium bromide ionic liquid."
Journal of Computational Chemistry 36(17), 1322–33 (2015)
doi: 10.1002/jcc.23930

Oliveira, Tiago Espinosa de; Netz, Paulo Augusto; Mukherji, Debashish; Kremer, Kurt
"Why does high pressure destroy co-non-solvency of PNIPAm in aqueous methanol?"
Soft Matter 11(44), 8599–604 (2015)
doi: 10.1039/C5SM01772F

Prampolini, Giacomo; Livotto, Paolo Roberto; Cacelli, Ivo
"Accuracy of quantum mechanically derived Force-Fields parameterized from dispersion-corrected DFT data: the benzene dimer as a prototype for aromatic interactions"
Journal of Chemical Theory and Computation 11(11), 5182-96 (2015)
doi: 10.1021/acs.jctc.5b00642

Segalin, Jeferson; Sirtori, Carla; Jank, Louíse; Richter, Martha Fogliato Santos Lima; Livotto, Paolo Roberto; Machado, Tiele Caprioli; Lansarin, Marla Azário; Pizzolato, Tânia Mara
"Identification of transformation products of rosuvastatin in water during ZnO photocatalytic degradation through the use of associated LC–QTOF–MS to computational chemistry."
Journal of Hazardous Materials 299, 78-85 (2015)
doi: 10.1016/j.jhazmat.2015.05.036

Silva, William Leonardo da; Lansarin, Marla Azário; Livotto, Paolo Roberto; Santos, João Henrique Zimnoch dos
"Photocatalytic degradation of drugs by supported titania based catalysts produced from petrochemical plant residue."
Powder Technology 279, 166-72 (2015)
doi: 10.1016/j.powtec.2015.03.045

Stassen, Hubert Karl; Ludwig, Ralf; Wulf, Alexander; Dupont, Jairton
"Imidazolium salt ion pairs in solution"
Chemistry - A European Journal 21(23), 8324–35 (2015)
doi: 10.1002/chem.201500239

2014

Cerqueira, Eduardo Coelho; Netz, Paulo Augusto; Canto, Vanessa Petry do; Pinto, Ângelo Cunha; Follmer, Cristian
"Beyond topoisomerase inhibition: antitumor 1,4-naphthoquinones as potential inhibitors of human monoamine oxidase."
Chemical Biology and Drug Design 16(5), 401-10 (2014)
doi: 10.1111/cbdd.12255

Gavazzoni, Cristina; Gonzatti, Guilherme Kilpp; Pereira, Luiz Felipe; Ramos, Luis Henrique Coelho; Netz, Paulo Augusto; Barbosa, Márcia Cristina Bernardes
"The role of the anisotropy on the solid-fluid phase transition in core-softened shoulder-dumbbells system."
Journal of Chemical Physics 140(15), art. 154502 (2014)
doi: 10.1063/1.4871110

Gheno, Grasiela; Basso, Nara Regina de Souza; Ceschi, Marco Antonio; Costa, Jessé Sobieski da; Livotto, Paolo Roberto; Galland, Griselda Ligia Barrera de"New isopropilmaltol - Ti synthesis and its use as a catalyst for olefin polymerization."
Journal of the Brazilian Chemical Society 25(12), 2258-65 (2014)
doi: 10.5935/0103-5053.20140192

Girard, Anne-Lise; Simon, Nathália; Zanatta, Marcileia; Marmitt, Sandro; Gonçalves, Paulo Fernando Bruno; Dupont, Jairton
"Insights on recyclable catalytic system composed of task-specific ionic liquids for the chemical fixation of carbon dioxid Kilppe."
Green Chemistry 83(4), 2815-25 (2014)
doi: 10.1039/C4GC00127C

Heck, Cesar André; Giacomolli, Diego de Assis; Livotto, Paolo Roberto; Santos, João Henrique Zimnoch dos; Wolf, Carlos Rodolfo
"Hybrid silica generated in situ in polyurethane-based composites."
Journal of Applied Polymer Science 131(23), art. 41157 (2014)
doi: 10.1002/app.41157

Rampon, Daniel da Silveira; Santos, Fabiano da Silveira; Descalzo, Rodrigo Roceti; Toldo, Josene Maria; Gonçalves, Paulo Fernando Bruno; Schneider, Paulo Henrique; Rodembusch, Fabiano Severo
"Ground and excited state properties of chalcogenol esters: a combined theoretical and experimental study."
Journal of Physical Organic Chemistry 27(4), 336-43 (2014)
doi: 10.1002/poc.3229

Schneider, Juliana Maria Farain Miolo; Sales, Eric Souza; Livotto, Paolo Roberto; Schneider, Paulo Henrique; Merlo, Aloir Antônio
"Synthesis of new family of thiazoline and thiazole esters and investigation of their thermal properties."
Journal of the Brazilian Chemical Society 25(8), 1493-503 (2014)
doi: 10.5935/0103-5053.20140132

Ulbrich, Ana Helena Dias Pereira dos Santos; Milani; Jorge Luiz Sônego; Livotto, Paolo Roberto; Carpentier; Jean-François; Casagrande Jr., Osvaldo de Lázaro
"Synthesis, characterization and ethylene oligomerization studies of chromium complexes bearing imino-furfural ligands."
Journal of the Brazilian Chemical Society 25(12), 2466-74 (2014)
doi: 10.5935/0103-5053.20140274

Zanatta, Marcileia; Girard, Anne-Lise; Simon, Nathalia Marcolin; Ebeling, Gunter; Stassen, Hubert Karl; Livotto, Paolo Roberto; Santos, Francisco Paulo dos; Dupont, Jairton
"On the formation of imidazolium salts intimate contact ion pairs in solution."
Angewandte Chimie - Int. Ed. 53(47), 12827-31 (2014)
doi: 10.1002/anie.201408151

2013

Fiel, Luana Almeida; Adorne, Márcia Duarte; Guterres, Sílvia Stanisçuaski; Netz, Paulo Augusto; Pohlmann, Adriana Raffin
"Variable temperature multiple light scattering analysis to determine the enthalpic term of a reversible agglomeration in submicrometric colloidal formulations: A quick quantitative comparison of the relative physical stability."
Colloids and Surfaces A 431, 93-104 (2013)
doi: 10.1016/j.colsurfa.2013.04.015

Gheno, Grasiela; Basso, Nara Regina de Souza; Ceschi, Marco Antônio; Livotto, Paolo Roberto; Nascimento, Alanjone Azevedo; Rocha, Zênis Novais da; Galland, Griselda Ligia Barrera de
"Flavone complexes of Ti and Zr active in ethylene polymerization."
Applied Catalysis A 467, 439-49(2013)
doi: 10.1016/j.apcata.2013.08.015

2012

 

Cacelli, Ivo; Cimoli, Antonella; Livotto, Paolo Roberto; Prampolini, Giacomo
"An automated approach for the parameterization of accurate intermolecular force-fields. Pyridine as a case."
Journal of Computational Chemistry 33(10), 1055-67 (2012)
doi: 10.1002/jcc.22937

Grasel, Fábio dos Santos; Oliveira, Tiago Charão de; Fontoura, Luís Antônio Mazzini; Rigotti, Italo José da Cruz; Netz, Paulo Augusto
"N-arylamides and N-arylcarbamates N-CO internal rotation barrier study by molecular modeling."
International Journal of Quantum Chemistry 112(6), 1678-87 (2012)
doi: 10.1002/qua.23151

Morais, Everton Cristian; Correa, Gabriel Giron; Brambilla, Rodrigo; Livotto, Paolo Roberto; Santos, João Henrique Zimnoch dos; Cardoso, Mateus Borba
"Silica imprinted materials containing pharmaceuticals as a template: textural aspects."
Journal of Sol-Gel Science and Technology 64(2), 324-34 (2012)
doi: 10.1007/s10971-012-2861-0

Netz, Paulo Augusto
"Simulation of the Interactions between Tröger Bases and DNA."
International Journal of Quantum Chemistry 112(20), 3296-302 (2012)
doi:10.1002/qua.24174

Nitschke, William Kelbert; Vequi-Suplicy, Cíntia Cristina de; Coutinho, Kaline; Stassen, Hubert Karl
"Molecular Dynamics investigations of PRODAN in a DLPC bilayer."
Journal of Physical Chemistry B 116(9), 2713-21 (2012)
doi: 10.1021/jp2085582

Ricci, Clarisse Gravina; Netz, Paulo Augusto
"Simulation of the Interactions between Tröger Bases and DNA."
Journal of the Brazilian Chemical Society 23(7), 1334-46 (2012)
doi: 10.1590/S0103-50532012000700019

Santos, Fabiano da Silveira; Descalzo, Rodrigo Roceti; Gonçalves, Paulo Fernando Bruno; Benvenutti, Edilson Valmir; Rodembusch, Fabiano Severo
"Evidence for excited state intramolecular charge transfer in benzazole-based pseudo-stilbenes"
Physical Chemistry Chemical Physics 14(31), 10994-1001 (2012)
doi: 10.1039/C2CP40870H

Tavares, Aline ; Vilela, Guilherme Dreschler ; Toldo, Josene Maria; Gonçalves, Paulo Fernando Bruno ; Eccher, Juliana ; Bechtold, Ivan Hermut ; Sampaio, Anderson Reginaldo; Viscovini, Ronaldo Celso; Schneider, Paulo Henrique ; Merlo, Aloir Antônio
"The 2:1 cycloadducts from [3+2] 1,3-dipolar cycloaddition of nitrile oxide and vinylacetic acid. Synthesis and liquid crystal behaviour."
Liquid Crystals 39(2), 175-84 (2012)
doi: 10.1080/02678292.2011.623793

Tavares, Aline; Arruda, Bárbara Campiol; Böes, Elvis Sidnei; Stefani, Valter; Stassen, Hubert Karl; Campo, Leandra Franciscato; Bechtold, Ivan Helmut; Merlo, Aloir Antônio
"Synthesis and thermal behavior of new liquid crystals arylaldoxime esters."
Journal of the Brazilian Chemical Society 23(5), 880-8 (2012)
doi: 10.1590/S0103-50532012000500013

2011

Cerqueira, Eduardo Coelho; Netz, Paulo Augusto; Diniz, Cristiane; Canto, Vanessa Petry do; Follmer, Cristian
"Molecular insights into human monoamine oxidase (MAO) inhibition by 1,4-naphthoquinone: Evidences for menadione (vitamin K3) acting as a competitive and reversible inhibitor of MAO."
Bioorganic and Medicinal Chemistry 19(24), 7416-24 (2011)
doi: 10.1016/j.bmc.2011.10.049

Santos, Fabiano da Silveira; Costa, Tania Maria Haas; Stefani, Valter; Gonçalves, Paulo Fernando Bruno; Descalzo, Rodrigo Roceti; Benvenutti, Edilson Valmir; Rodembusch, Fabiano Severo
"Synthesis, characterization and spectroscopic investigation of benzoxazole conjugated Schiff Bases."
Journal of Physical Chemistry A 115(46), 13390-8 (2011)
doi: 10.1021/jp206905f

2010

Amorim, Hermes Luís Neubauer de; Netz, Paulo Augusto; Guimarães, Jorge Almeida
"Thrombin allosteric modulation revisited: a molecular dynamics study"
Journal of Molecular Modeling 16(4), 725-735 (2010)
doi: 10.1007/s00894-009-0590-2

Oliveira, Alan Barros de; Neves, Eduardo Barros; Gavazzoni, Cristina; Paukowski, Juliana Zacharias; Netz, Paulo Augusto; Barbosa, Márcia Cristina Bernardes
"Liquid crystal phase and waterlike anomalies in a core-softened shoulder-dumbbells system"
Journal of Chemical Physics 132(16), 164505 (2010)
doi: 10.1063/1.3386384

Rampon, Daniel da Silveira; Rodembusch, Fabiano Severo; Schneider, Juliana Maria Forain Miolo; Bechtold, Ivan Helmut; Gonçalves, Paulo Fernando Bruno; Merlo, Aloir Antônio; Schneider, Paulo Henrique
"Novel selenoesters fluorescent liquid crystalline exhibiting a rich phase polymorphism"
Journal of Materials Chemistry 20(4), 715-722 (2010)
doi: 10.1039/b917366h

Rampon, Daniel da Silveira; Rodembusch, Fabiano Severo; Gonçalves, Paulo Fernando Bruno; Lourega, Rogério Vescia; Merlo, Aloir Antônio; Schneider, Paulo Henrique
"An evaluation of the chalcogen atom effect on the mesomorphic and electronic properties in a new homologous series of chalcogeno esters"
Journal of the Brazilian Chemical Society 21(11), 2100-7 (2010)
doi: 10.1590/S0103-50532010001100011

Ricci, Clarisse Gravina; Andrade, Alex Sandro Cardoso de; Mottin, Melina; Netz, Paulo Augusto
"Molecular Dynamics of DNA: Comparison of force fields and terminal nucleotide definitions"
Journal of Physical Chemistry B 114(30), 9882-93 (2010)
doi: 10.1021/jp1035663

Silveira Neto, Brenno Amaro da; Lapis, Alexandre Augusto Moreira; Mancilha, Fabiana Szczesny; Batista Júnior, Eraldo Leme; Netz, Paulo Augusto; Rominger, Frank; Basso, Luíz Augusto; Santos, Diógenes Santiago; Dupont, Jairton
"On the selective detection of duplex deoxyribonucleic acids by 2,1,3-benzothiadiazole fluorophores"
Molecular Biosystems 6(6), 967-975 (2010)
doi: 10.1039/b919155k

Silveira Neto, Brenno Amaro da; Lapis, Alexandre Augusto Moreira; Netz, Paulo Augusto; Spencer, John; Dias, Sílvio Luís Pereira; Tamborim, Sílvia Margonei Mesquita; Basso, Luíz Augusto; Santos, Diógenes Santiago; Dupont, Jairton
"Synthesis and enzymatic evaluation of the guanosine analogue 2-amino-6-mercapto-7-methylpurine ribonucleoside (MESG). Insights into the phosphorolysis reaction mechanism based on the blueprint transition state: SN1 or SN2?
Journal of the Brazilian Chemical Society 21(1), 151-6 (2010)
doi: 10.1590/S0103-50532010000100022

2009

Andrade, Jones de; Böes, Elvis Sidnei; Stassen, Hubert Karl
"Alkyl chain size effects on liquid phase properties of 1-alkyl-3-methylimidazolium tetrachloroaluminate ionic liquids. A microscopic point of view from Computational Chemistry."
Journal of Physical Chemistry B 113(21), 7541-7 (2009)
doi: 10.1021/jp9014146

Barros, Pedro Victor Renault de; Stassen, Hubert Karl; Freitas, Mônica Santos de; Carlini, Célia Regina Ribeiro da Silva; Nascimento, Marco Antonio Chaer do; Follmer, Cristian
"Membrane-disruptive properties of the bioinsecticide Jaburetox-2Ec: implications to the mechanism of the action of insecticidal peptides derived from ureases."
Biochimica et Biophysica Acta - Proteins & Proteomics 1794(12), 1848-56 (2009)
doi: 10.1016/j.bbapap.2009.09.001

Fisch, Adriano Giraldi; Cardozo, Nilo Sérgio Medeiros; Secchi, Argimiro Resende; Stedile, Fernanda Chiarello; Livotto, Paolo Roberto; Sá, Denise Santos de; Rocha, Zênis Novais da Rocha; Santos, João Henrique Zimnoch dos
"Immobilization of metallocene within silica-titania by a non-hydrolytic sol-gel method."
Applied Catalysis A 354(1-2), 88-101 (2009)
doi: 10.1016/j.apcata.2008.11.013

Huamán Lozada, Norka Beatriz; Stassen, Hubert Karl
"Mechanisms of the far-infrared absorption in liquid methane."
Journal of Chemical Physics 130(12), art. 124504 (2009)
doi: 10.1063/1.3098553

Oliveira, Alan Barros de; Netz, Paulo Augusto; Barbosa, Márcia Cristina Bernardes
"An ubiquitous mechanism for water-like anomalies."
Europhysics Letters 85(3), art. 36001 (2009)
doi: 10.1209/0295-5075/85/36001

Ricci, Clarisse Gravina; Netz, Paulo Augusto
"Docking studies on DNA-ligand interactions: building and application of a protocol to identify the binding mode."
Journal of Chemical Information and Modeling 49(8), 1925-35 (2009)
doi: 10.1021/ci9001537

Tavares, Aline; Livotto, Paolo Roberto; Gonçalves, Paulo Fernando Bruno; Merlo, Aloir Antônio
"3-Arylisoxazolyl-5-carboxylic acid and 5-(hydroxymethyl)-3-aryl-2-isoxazoline as molecular platforms for liquid-crystalline materials."
Journal of the Brazilian Chemical Society 20(9), 1742-52 (2009)
doi: 10.1590/S0103-50532009000900025

2008

Amorim, Hermes Luís Neubauer de; Caceres, Rafael Andrade; Netz, Paulo Augusto
"Linear Interaction Energy(LIE) method in lead discovery and optimization"
Current Drug Targets 9(12), 1100-5 (2008)

Andrade, Jones de; Böes, Elvis Sidnei; Stassen, Hubert Karl
"Liquid-phase structure of dialkylimidazolium ionic liquids from computer simulations."
Journal of Physical Chemistry B 112(30), 8966-74 (2008)
doi: 10.1021/jp801445j


Arenas, Leliz Ticona; Pinheiro, Adriana Castro; Ferreira, Juliana Dubois; Livotto, Paolo Roberto; Pereira, Vitor Paulo; Gallas, Márcia Russman; Gushikem, Yoshitaka; Costa, Tânia Maria Haas; Benvenutti, Edilson Valmir
"Anisotropic self-organization of hybrid silica based xerogels containing bridged positively charged 1,4-diazoniabicycle[2.2.2]octane chloride group."
Journal of Colloid and Interface Science 318(1), 96-102 (2008)
doi: 10.1016/j.jcis.2007.09.073


Böes, Elvis Sidnei; Bernardi, Edson; Stassen, Hubert Karl; Gonçalves, Paulo Fernando Bruno
"Solvation of monovalent anions in formamide and methanol: parameterization of the IEF-PCM model."
Chemical Physics 344(1-2), 101-13 (2008)
doi: 10.1016/j.chemphys.2007.12.006


Fim, Fabiana de Carvalho; Machado, Tiago; Sá, Denise Santos de; Livotto, Paolo Roberto; Rocha, Zênis Novais da; Basso, Nara Regina de Souza; Galland, Griselda Ligia Barrera de
"Synthesis of a new zirconium catalyst for ethylene polymerization."
Journal of Polymer Science A 46(11), 3830-41 (2008)
doi: 10.1002/pola.22734

Oliveira, Alan Barros de; Netz, Paulo Augusto; Barbosa, Márcia Cristina Bernardes
"Which mechanism underlies the water-like anomalies in core-softened potentials?"
The European Physical Journal B 64(3-4), 481-6 (2008)
doi: 10.1140/epjb/e2008-00101-6


Oliveira, Alan Barros de; Franzene, Giancarlo; Netz, Paulo Augusto; Barbosa, Márcia Cristina Bernardes
"Waterlike hierarchy of anomalies in a continuous spherical shouldered potential."
Journal of Chemical Physics 128(6), art. 064901 (2008)
doi: 10.1063/1.2830706


Silva, Sani de Carvalho Rutz da; Samios, Dimitrios; Netz, Paulo Augusto; Justo, Dagoberto Adriano Rizzotto; De Bortoli, Álvaro Luíz
"Numerical simulation of biological base pairs considering geometric and energetic criteria."
Applied Mathematics and Computation 200(2), 602-9 (2008)
doi: 10.1016/j.amc.2007.11.053

2007

Basso, Nara Regina de Souza; Greco, Paula Palmeira; Carone, Carlos Leonardo Pandolfo; Livotto, Paolo Roberto; Simplício, Lílian Maria Tosta; Rocha, Zênis Novais da; Galland, Griselda Ligia Barrera de; Santos, João Henrique Zimnoch dos
"Reactivity of zirconium and titanium alkoxides bidentade complexes on ethylene polymerization."
Journal of Molecular Catalysis A 267(1-2), 129-36 (2007)
doi: 10.1016/j.molcata.2006.11.027

Böes, Elvis Sidnei; Andrade, Jones de; Stassen, Hubert Karl; Gonçalves, Paulo Fernando Bruno
"Computational study of anion solvation in nitrobenzene."
Chemical Physics Letters 436(4-6), 362-7 (2007)
doi: 10.1016/j.cplett.2007.01.063

Monteiro, Karina Mariante; Scapin, Sandra Mara Naressi; Navarro, Marcos Vicente de Albuquerque Salles; Zanchin, Nilson Ivo Tonin; Cardoso, Mateus Borba; Silveira, Nádya Pesce da; Gonçalves, Paulo Fernando Bruno; Stassen, Hubert Karl; Zaha, Arnaldo; Ferreira, Henrique Bunselmeyer
"Self-assembly and structural characterization of Echinococcus granulosus antigen B recombinant subunit oligomers."
Biochimica et Biophysica Acta - Proteins & Proteomics 1774(2), 278-85 (2007)
doi: 10.1016/j.bbapap.2006.11.006

Oliveira, Alan Barros de; Barbosa, Márcia Cristina Bernardes; Netz, Paulo Augusto
"Interplay between structure and density anomaly for an isotropic core-softened ramp-like potential."
Physica A 386(2), 744-7 (2007)
doi: 10.1016/j.physa.2007.07.01

Silveira, Leandro Greff da; Sacheto, Doriane; Netz, Paulo Augusto; Oliveira, Eduardo Rolim de
"Computational investigation of mechanistic aspects of the alkylation of chiral enamines."
Journal of Molecular Structure: Theochem 814(1-3), 75-84 (2007)
doi: 10.1016/j.theochem.2007.02.044

2006

Böes, Elvis Sidnei; Livotto, Paolo Roberto; Stassen, Hubert Karl
"Solvation of monovalent anions in acetonitrile and N,N-dimethylformamide: parameterization of the IEF-PCM model."
Chemical Physics 331(1), 142-58 (2006)
doi: 10.1016/j.chemphys.2006.08.028

Netz, Paulo Augusto, Buldyrev, Sergey B.; Barbosa, Márcia Cristina Bernardes; Stanley, H. Eugene
"Thermodynamic and dynamic anomalies for dumbbell molecules interacting with a repulsive ramplike potential."
Physical Review E 73(6), art. 061504 (2006)
doi: 10.1103/PhysRevE.73.061504

Oliveira, Alan Barros de; Netz, Paulo Augusto; Colla, Thiago Escobar; Barbosa, Márcia Cristina Bernardes
"Thermodynamic and dynamic anomalies for a three-dimensional isotropic core-softened potential."
Journal of Chemical Physics 124(8), art. 084505 (2006)
doi: 10.1063/1.2168458

Oliveira, Alan Barros de; Netz, Paulo Augusto; Colla, Thiago Escobar; Barbosa, Márcia Cristina Bernardes
"Structural anomalies for a three dimensional isotropic core-softened potential."
Journal of Chemical Physics 125(12), art. 124503 (2006)
doi: 10.1063/1.2168458

2005

Gonçalves, Paulo Fernando Bruno; Stassen, Hubert Karl
"Free energy of solvation from molecular dynamics simulation applying Voronoi-Delaunay triangulation to the cavity creation."
Journal of Chemical Physics 123(21), art. 214109 (2005)
doi: 10.1063/1.2132282


Bernardi, Edson; Martins, Márcio Marques; Stassen, Hubert Karl
"The breakdown of linear response theory in non-polar solvation dynamics."
Chemical Physics Letters 407(1-3), 171-5 (2005)
doi: 10.1016/j.cplett.2005.03.067


Balen, Osvaldo; Netz, Paulo Augusto
"Aplicação da modelagem e simulação no ensino de modelos de sistemas gasosos."
Acta Scientiae 7(2), 29-39 (2005)
Morisso, Fernando Dal Pont; Stassen, Hubert Karl; Livotto, Paolo Roberto; Costa, Valentim Emílio Uberti
"1H and 13C chemical shift calculations for 12-oxa-pentacyclo[6.2.1.16,9.02,7.02,10] dodeca-4-eno systems using GIAO method at different levels of theory."
Journal of Molecular Structure 738(1-3), 281-90 (2005)
doi: 10.1016/j.molstruc.2004.12.024

2004

Laschuk, Eduardo Fischli; Livotto, Paolo Roberto
"Convergence of triples energy in CCSD(T) and CC3 calculations with correlation-consistent basis sets."
Journal of Chemical Physics 121(24), 12146-50 (2004)
doi: 10.1063/1.1821495


Netz, Paulo Augusto; Raymundi, José Fernando; Câmara, Adriana Simane; Barbosa, Márcia Cristina Bernardes
"Dynamic anomalies of fluids with isotropic doubled-ranged potential."
Physica A 342(1-2), 48-53 (2004)
doi: 10.1016/j.physa.2004.04.058


Tomazela, Daniela Maria; Gozzo, Fábio César; Ebeling, Gunter; Livotto, Paolo Roberto; Eberlin, Marcos Nogueira; Dupont, Jairton
"On the identification of ionic species of neutral halogen dimers, monomers and pincer type palladacycles in solution by electrospray mass and tandem mass spectrometry."
Inorganica Chimica Acta 357(8), 2349-57 (2004)
doi: 10.1016/j.ica.2004.01.011


Bernardi, Edson; Stassen, Hubert Karl
"Molecular dynamics simulations of acetonitrile/dimethyl sulfoxide liquid mixture."
Journal of Chemical Physics 120(10), 4860-7 (2004)
doi: 10.1063/1.1644540


Netz, Paulo Augusto; Starr, Francis W.; Barbosa, Márcia Cristina Bernardes; Stanley, H. Eugene
"Computer simulation of dynamical anomalies in stretched water."
Brazilian Journal of Physics 34(1), 24-31 (2004)
doi: 10.1590/S0103-97332004000100004

Gonçalves, Paulo Fernando Bruno; Stassen, Hubert Karl
"Calculation of the free energy of solvation from molecular dynamics simulations."
Pure and Applied Chemistry 76(1), 231-40 (2004)

doi: 10.1351/pac200476010231


Andrade, Jones de; Stassen, Hubert Karl
"Molecular dynamics studies of thermal conductivity time correlation functions."
Journal of Molecular Liquids 110(1-3), 169-76 (2004)
doi: 10.1016/j.molliq.2003.09.012


Consorti, Crestina Suzi; Ebeling, Gunter; Rodembusch, Fabiano; Stefani, Valter; Livotto, Paolo Roberto; Rominger, Frank; Quina, Frank Herbert; Yihwa, Chang; Dupont, Jairton
"A new totally flat N(sp2)C(sp2)N(sp2) pincer palladacycle: Syntheses and photoluminescent properties."
Inorganic Chemistry 43(2), 530-6 (2004)
doi: 10.1021/ic0346679

2003

Dani, Sílvia; Stassen, Hubert Karl
"Computer simulation studies of equilibrium properties in CS2/C6H6 liquid mistures."
Journal of Physical Chemistry B 107(50), 14000-6 (2003
doi: 10.1021/jp0353136

Gonçalves, Paulo Fernando Bruno; Stassen, Hubert Karl
"Free energy of solvation from molecular dynamics simulations for low dielectric solvents."
Journal of Computational Chemistry 24(14), 1758-65 (2003)
doi: 10.1002/jcc.10294

Laschuk, Eduardo Fischli; Martins, Márcio Marques; Evangelisti, Stefano
"Ab initio potentials for weakly interacting systems: Homonuclear rare gas dimers."
International Journal of Quantum Chemistry 95(3), 303-12 (2003)
doi: 10.1002/qua.10738

Martins, Márcio Marques; Stassen, Hubert Karl
"Density-dependent solvation dynamics in a simple Lennard-Jones fluid."
Journal of Chemical Physics 118(12), 5558-65 (2003)
doi: 10.1063/1.1555632

Schenato, Rossana Angélica; Santos, Éverton Melo dos; Gonçalves, Paulo Fernando Bruno; Tenius, Beatriz Soares Machado; Oliveira, Eduardo Rolim de; Caracelli, Ignez; Zukerman-Schpector, Julio
"Lanthanide-induced shifts in the structural elucidation of b-hydroxydecalones."
Magnetic Resonance in Chemistry 41(1), 53-60 (2003)
doi: 10.1002/mrc.1128

Zanini, Mara Lise; Meneguetti, Mário Roberto; Ebeling, Günter; Livotto, Paolo Roberto; Rominger, Frank; Dupont, Jairton
"Atropisomerism in palladacycles derived from the chloropalladation of heterosubstituted alkynes."
Inorganica Chimica Acta 350, 527-36 (2003)
doi: 10.1016/S0020-1693(03)00011-2

Zanini, Mara Lise; Meneguetti, Mário Roberto; Ebeling, Günter; Livotto, Paolo Roberto; Rominger, Frank; Dupont, Jairton
"The retro-chloropalladation reaction of heterosubstituted alkynes."
Polyhedron 22(13), 1665-71 (2003)
doi: 10.1016/S0277-5387(03)00324-3

Andrade, Jones de; Böes, Elvis Sidnei; Stassen, Hubert Karl
"A force field for liquid state simulations on room temperature molten salts: 1-ethyl-3-methylimidazolium tetrachloroaluminate."
Journal of Physical Chemistry B 106(14), 3546-8 (2002)
doi: 10.1021/jp014229s


Andrade, Jones de; Böes, Elvis Sidnei; Stassen, Hubert Karl
"Computational study of room temperature molten salts composed by 1-alkyl-3-methylimidazolium cations-force-field proposal and validation."
Journal of Physical Chemistry B 106(51), 13344-51 (2002)
doi: 10.1021/jp0216629

Gonçalves, Paulo Fernando Bruno; Stassen, Hubert Karl
"A new approach to free energy of solvation applying continuum models to molecular dynamics simulation"
Journal of Computational Chemistry 23(7), 706-14 (2002)
doi: 10.1002/jcc.10076

Iglesias, Rodrigo Sebastian; Segala, Maximiliano; Nicolau, Monica; Cabezón, Beatriz, Stefani, Valter; Torres, Tomas; Livotto, Paolo Roberto
"Computational study of the geometry and electronic structure of triazolephthalocyanines"
Journal of Materials Chemistry 12(5), 1256-61 (2002)
doi: 10.1039/b107790m

Netz, Paulo Augusto; Starr, Francis W.; Barbosa, Márcia Cristina Bernardes; Stanley, H. Eugene
"Relation between structural and dynamical anomalies in supercooled water"
Physica A 314(1-4), 470-6 (2002)
doi: 10.1016/S0378-4371(02)01083-X

Netz, Paulo Augusto; Starr, Francis W.; Barbosa Márcia Cristina Bernardes; Stanley, H. Eugene
"Translational and rotational diffusion in stretched water"
Journal of Molecular Liquids 101, 159-168 (2002)
doi: 10.1016/S0167-7322(02)00090-9

Netz, Paulo Augusto; Starr, Francis W.; Stanley, H. Eugene
"Dynamic properties of stretched water"
NATO Science Series II v.81: New kinds of phase transitions: transformations in disordered substances.


Stanley, H. Eugene; Barbosa, Márcia Cristina Bernardes; Mossa, Stefano; Netz, Paulo Augusto; Sciortino, Francesco; Starr, Francis W.; Yamada, Masako
"Statistical physics and liquid water at negative pressure"
Physica A 315(1-2), 281-289 (2002)
doi: 10.1016/S0378-4371(02)01536-4

Stanley, H. Eugene; Barbosa, Márcia Cristina Bernardes; Mossa, Stefano; Netz, Paulo Augusto; Sciortino, Francesco; Starr, Francis W.; Yamada, Masako
"Water at positive and negative pressures"
NATO Science Series II Mathematics and Physics v.84, oct 2002: Liquids under negative pressure

Steele, William A.; Stassen, Hubert Karl
"Translational and rotational effects upon the Rayleigh spectra of ethane"
Journal of Molecular Liquids 98-99, 303-17 (2002)
doi: 10.1016/S0167-7322(01)00336-1

2001

Netz, Paulo Augusto; Starr, Francis W.; Stanley, H. Eugene; Barbosa, Márcia Cristina Bernardes
"Static and dynamic properties of stretched water"
Journal of Chemical Physics 115(1), 344-8 (2001)
doi: 10.1063/1.1376424

von Holleben, Maria Luiza Ambros; Livotto, Paolo Roberto; Schuch, Cristina Maria
"Experimental and theoretical study on the reactivity of the R-CN/H2O2 system in the epoxidation of unfuctionalized olefins"
Journal of the Brazilian Chemical Society 12(1), 42-6 (2001)
doi: 10.1590/S0103-50532001000100005

Zabadal, Jorge Rodolfo Silva; Vilhena, Marco Túllio Menna Barreto; Livotto, Paolo Roberto
"Simulation of chemical reactions using fractional derivatives."
Il Nuovo Cimento B 116(5), 529-46 (2001)

Iglesias, Rodrigo Sebastian; Gonçalves, Paulo Fernando Bruno; Livotto, Paolo Roberto
"Semiempirical study of a set o 2-(2'-hydroxyphenyl)benzazoles using the polarizable continuum model"
Chemical Physics Letters 327(1-2), 23-8 (2000)
doi: 10.1016/S0009-2614(00)00838-1

Silveira, Nádya Pesce da; Rodembusch, Fabiano Severo; Pereira, Fabiano Vargas; Samios, Dimitrios; Livotto, Paolo Roberto
"Ab initio determination of the C6H6...CS2 cluster stabilization energy"
Chemical Physics 253(2-3), 165-70 (2000)
doi: 10.1016/S0301-0104(99)00399-7

1999

Gonçalves, Paulo Fernando Bruno; Livotto, Paolo Roberto
"Optimization of Molecular Cavities in PCM of neutral molecules using charge dependent atomic radii. Applications to the semiempirical AM1 and MNDO/PM3 methods"
Chemical Physics Letters 304(5-6), 438-44 (1999)
doi: 10.1016/S0009-2614(99)00341-3

Reiher, Markus; Netz, Paulo Augusto
"What significance do theoretical concepts in chemistry have?"
Chemie in Userer Zeit 33(3), 177-85 (1999)
doi: 10.1002/ciuz.19990330312

Segala, Maximiliano; Domingues Junior, Nei Sebastião; Livotto, Paolo Roberto; Stefani, Valter
"Heterocyclic dyes displaying excited-state intramolecular proton-transfer reactions (ESIPT): Computational study of the substitution pattern effect on the electronic absorption spectra of 2-(2'-hydroxyphenyl)benzoxazole derivatives"
Journal of the Chemical Society Perkin Transactions 2 (6), 1123-7 (1999)
doi: 10.1039/a901158g

Stassen, Hubert Karl
"On the pair potential in dense fluid methane"
Journal of Molecular Structure: Theochem 464(1-3), 107-19 (1999)
doi: 10.1016/S0166-1280(98)00540-5

Stassen, Hubert Karl; Steele, William A.
"Simulation studies of shear viscosity time correlation functions in liquid CS2"
Molecular Physics 96(8), 1269-80 (1999)
doi: 10.1080/00268979909483071


Stassen, Hubert Karl; Steele, William A.
"Time evolution of the second derivative time-correlation-function for the depolarized light scattering spectrum of CS2"
Journal of Chemical Physics 110(15), 7382-91 (1999)
doi: 10.1063/1.478640

1998

Gonçalves, Paulo Fernando Bruno; Axt, Mariane; Costa, Valentim Emílio Uberti; Livotto, Paolo Roberto
"Determination of NMR shift reagent position by the pseudocontact model"
Computers and Chemistry 22(5), 399-403 (1998)
doi: 10.1016/S0097-8485(97)00071-5

Merlo, Aloir Antônio; Livotto, Paolo Roberto; Gallardo, Hugo Alejandro Olmedo; Taylor, Ted Ray
"Synthesis of ferroeletric chiral imines from (S)-(-)-ethyllactate"
Molecular Crystals and Liquid Crystals 309, 111-6 (1998)
doi: 10.1080/10587259808045522Netz, Paulo Augusto, Dorfmüller, Thomas
"Computer simulation studies on the polymer-induced modification of water properties in polyacrylamide hydrogels"
Journal of Physical Chemistry B 102(25), 4875-86 (1998)
doi: 10.1021/jp981034

Oldiges, Christian; Tönsing, Thorsten; Netz, Paulo Augusto; Eimer, Wolfgang
"Molecular dynamics simulation of tracer diffusion of acetonitrile in polyacrylamide hydrogels"
Berichte der Bunsengesellschaft für Physikalische Chemie 102(11), 1620-4 (1998)
doi: 10.1002/bbpc.19981021122

1997

Bouhadir, Ghenwa; Bieger, Klaus;Livotto, Paolo Roberto; Réau, Régis; Gornitzka, Heinz; Dahan, Françoise; Bertrand, Guy
"The versatile behaviour of the 1,2λ5-azophosphetes towards protic nucleophiles"
Journal of Organometallic Chemistry 529(1/2), 79-85 (1997)
doi: 10.1016/S0022-328X(96)06442-X

Domingues Júnior; Nei Sebastião; Cristiano Krug; Stefani, Valter; Livotto, Paolo Roberto
"Computational study of the excited states of 2,5-bis (2’-benzoxazolyl)hydroquinone and its monomethoxy derivative"
Journal of Chemical Society Perkin Transactions 2 (9), 1861-5 (1997)
doi: 10.1039/a608094d

Gburski, Zygmunt; Stassen, Hubert Karl; Kachel, Adam ; Dorfmüller, Thomas
"How good is the second cumulative approximation to the reorientational correlation functions in liquids"
Journal of Molecular Structure 410/411, 503-6 (1997)
doi: 10.1016/S0022-2860(96)09511-7

Netz, Paulo Augusto, Dorfmüller, Thomas
"Computer simulation studies of diffusion in gels : Model structures"
Journal of Chemical Physics 107(20), 9221-33 (1997)
doi: 10.1063/1.475214

Stassen, Hubert Karl; Steele, William A.
"Many-body correlations in multipole-induced dipole absorption of liquid OCS"
Journal of Molecular Structure: Theochem 394(2-3), 227-42 (1997)
doi: 10.1016/S0166-1280(96)04838-5

Stassen, Hubert Karl; Steele, William A. "Translational and rotational contributions to the quadrupole-induced dipole absorption in liquid CS2"
Journal of Physical Chemistry B 101(43), 8774-81 (1997)
doi: 10.1021/jp970096s

1996

Stassen, Hubert Karl; Steele, William A.
"Many-body time correlations for the far infrared absorption of liquid CS2"
Molecular Physics 89(5), 1603-17 (1996)
doi: 10.1080/002689796173372

1995

Justo, Giselle Zenker; Livotto, Paolo Roberto; Duran, Nelson
"Chemical and Photochemical generated carbon-centered radical intermediate and its reaction with desoxyribonucleic acid"
Free Radical Biology and Medicine 19(4), 431 (1995)
doi: 10.1016/0891-5849(95)00036-W

Samios, Dimitrios; Castiglia, Silvia Regina Vitale; Silveira, Nádya Pesce da; Stassen, Hubert Karl
"Network formation studied by temperature scanning Brillouin scattering and differential scanning calorimetry techniques. I The cure of 1,4-butanediol diglycidyl ether with cis-1,2-cyclohexane dicarboxylic anhydride initiated by triethylamine"
Journal of Polymer Science B 33(13), 1857-66 (1995)
doi: 10.1002/polb.1995.090331302

Netz, Paulo Augusto, Dorfmüller, Thomas
"Computer-simulation studies of anomalous diffusion in gels-structural-properties and probe-size dependence"
Journal of Chemical Physics 103(20), 9074-82 (1995)
doi: 10.1063/1.470018

Stassen, Hubert Karl; Steele, William A.
"Many-body correlations in the interaction-induced light scatttering from liquid CS2"
Journal of Chemical Physics 103(11), 4408-17 (1995)
doi: 10.1063/1.470681

Stassen, Hubert Karl; Steele, William A.
"Many-body correlations and the cancellation effect in the Green-Kubo time-correlation functions for the shear viscosity"
Journal of Chemical Physics 102(21), 8533-40 (1995)
doi: 10.1063/1.468843

Stassen, Hubert Karl; Steele, William A.
"Simulation studies of shear viscosity time-correlation-functions"
Journal of Chemical Physics 102(2), 932-8 (1995)
doi: 10.1063/1.469160