Theoretical Chemistry Group publications in scientific journals.

 

2020

  • Monteiro, Wesley Formentin; Vieira, Michele O.; Laschuk, Eduardo Fischli; Livotto, Paolo Roberto; Einloft,Sandra Mara Oliveira; Souza, Michèle Oberson de; Ligabue, Rosane Angélica
    "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

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, Vanesa 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 (0 <x <1) 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 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, 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: 10.5935/0103-5053.20160198

      • 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: 10.5935/0103-5053.20160198

      • 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.2007.07.015

      • 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

2002

        • 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)

2000

      • 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: 10.1080/10587259808045522

      • Netz, 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/jp981034k

      • 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