Publicações

Artigos do GCCE

2024

       1. de Lima Batista, Ana Paula; Rocha Pavan,Jamile; Ribeiro, Marcos Antônio; Nikolaou, Sofia. Unveiling the electronic and molecular structure

        of  a trinuclear ruthenium cluster containing one nitrosyl ligand. Journal of Molecular Structure. v. 1308, 138119, 2024,

2023

1. Rodrigues, Maria P. S.; Dourado, André H. B. ; Oliveira Filho, A. G. S.; de Lima Batista, Ana Paula.; Feil, Moritz; Krischer, Katharina; de Torresi, Susana I. Córdoba. Gold-Rhodium Nanoflowers for the Plasmon-Enhanced CO2 Electroreduction Reaction upon Visible Light. ACS Catalysis, v. 13, p. 267-279, 2023.

2. Cicolani, Renato Salviato; Oliveira Filho, A. G. S.; de Lima Batista, Ana Paula. Demets, Grégoire Jean-François. Trihalide-included (I2, Br2 and IBrCl−) bambus[6]urils in halogenation and iodine-catalysed reactions. Journal of Inclusion Phenomena and Macrocyclic Chemistry, v. 103, p. 81-87, 2023.

3. Mateus, Douglas Braz Gonçalves; de Lima Batista, Ana Paula; da Silva Souza, Sâmya; Demets, Grégoire Jean-François;Nikolaou, Sofia. Solvatochromism and solution π-stacking of N-(4-pyridyl)-1,8-naphthalimide and its corresponding triruthenium coordination complex. Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy, v. 292, p. 122420, 2023.

2022

  1. Ramos, Vania Martins; Oliveira Filho, A. G. S.; de Lima Batista, Ana Paula. Homogeneous Catalytic CO Hydrogenation by [Fe]-Hydrogenase Bioinspired Complexes: A Computational Study. Journal of Physical Chemistry A, v. 126, p. 2082-2090, 2022.
  2. Domingos, Ivanna Gisele Rosenda; de Lima Batista, Ana Paula; Braga, Ataualpa A. C. Computational Study of the Boraformylation of Allenes Catalyzed by Copper Complexes. Computational and Theoretical Chemistry, v. 1208, p. 113575, 2022.

2021

  1. Perez, Natália M.; Higashijima, Gabrielle Yumi; Ramos, Vania M.; de Lima Batista, Ana Paula; Nikolaou, Sofia. Probing solvents effects on the absorption spectrum of oxo-centered carbonyl-triruthenium clusters. Polyhedron, v. 194, p. 114944, 2021.
  2. Antonov, Ivan O.; Stollenwerk, Patrick R.; Venkataramanababu, Sruthi; de Lima Batista, Ana Paula; Oliveira Filho, A. G. S.; Odom, Brian C. Precisely spun super rotors. Nature Communications, v. 12, p. 2201, 2021.
  3. Moussef JR., Bassim; De Alcântara Morais, Sara F.; de Lima Batista, Ana Paula; De Lima, Lucas Welington; Braga, Ataualpa A. DFT study of H adsorption at a Cu-SSZ-13 zeolite: a cluster approach. Physical Chemistry Chemical Physics, v. 23, p. 9980-9990, 2021.
  4. Saada, Tamazouzt Nait; Pang, L.; Kumar, S.; Dourado, André H. B.; Germano, Lucas D.; Vicentini, Eduardo D.; de Lima Batista, Ana Paula; Oliveira Filho, A. G. S.; Dumeignil, Sorin; Sandu, G.; Petretto, Gudo; Rignanese, Gian-Marco; Braga, Adriano Henrique; Rosado, Taissa F.; Meziane, Daklila; Boukherroub, Rabah; De Torresi, Susana I. Córdoba; Da Silva, Anderson G. M.; Szunerits, Sabine. The importance of the shape of Cu2O Nanocrystals on plasmon-enhanced Oxygen Evolution Reaction in Alkaline Media. Electrochimica Acta, v. 390, 138810, 2021.
  5. Chauque, Susana; Da Silva, Anderson G. M.; de Lima Batista, Ana Paula; Oliveira Filho, A. G. S.; Braga, Adriano Henrique; Torresi, Roberto. Cerium oxide-sulfur nanohybrids: Combining the robust adsorption of polysulfides with enhanced redox kinetics to improve the energy Storage capabilities of Li-S batteries. Electrochimica Acta, v. 382, p. 138284, 2021.

 2020

  1. Torquato, Lilian D. Moura; Pastrian, Fabián A.C.; Perini, João A. Lima; Irikura, K.;de Lima Batista, Ana Paula; Oliveira Filho; De Torresi, Susana I. Córdoba; Zanoni, Maria Boldrin. Relation between the nature of the surface facets and the reactivity of Cu2O nanostructures anchored on TiO2NT@PDA electrodes in the photoelectrocatalytic conversion of CO2 to methanol. Applied Catalysis B-Environmental, v. 261, p. 118221, 2020. 
  2. Mateus, Douglas Braz Gonçalves; Da Silva Souza, Sâmya; De Bacchi Silva, Ricardo Junior; de Lima Batista, Ana Paula; Salviato, Cicolani, Renato; Murie, V. Eduardo; Nishimura, Rodolfo Hideki; Clososki, Giuliano Cesar; Oliveira Filho, A. G. S; Demets, Grégoire Jean-François; Nikolaou, S. Assessment of the electronic structure of a triruthenium acetate-pyridylnaphthalimide cluster. Journal of Photochemistry and Photobiology A- Chemistry, v. 391, p. 112361, 2020. 
  3. de Lima Batista, Ana Paula; Oliveira Filho, A. G. S.; Braga, A. C. Probing N-Heterocyclic olefin as ancillary ligand in scandium-mediated CO2 to CO conversion. Theoretical Chemistry Accounts, v. 139, p. 42, 2020.
  4. Cicolani, Renato S.; Oliveira Filho, A. G. S;de Lima Batista, Ana Paula; Demets, Grégoire Jean-François. Formation of the non-classical interhalide anion [I2Cl]– in methyl-bambus[6]uril cavity. New Journal of Chemistry. v. 44, p. 2697-2700, 2020. 
  5. Mateus, Douglas; de Lima Batista, Ana Paula; Rodrigues, Renata; Nikolaou, S. NO photorelease from a ruthenium complex assisted by formation of a supramolecular dimer. Journal of the Brazilian Chemical Society, v. 00, p. 1-12, 2020.
  6. Dias Vicentini, Eduardo, de Lima Batista, Ana Paula; Oliveira Filho, A. G. S. Computational mechanistic investigation of the Fe + CO2 → FeO + CO reaction. Physical Chemistry Chemical Physics, 22, p. 16943-16948, 2020.
  7. Orenha, Renato Pereira; Silva, Graziele Cappato Guerra; de Lima Batista, Ana Paula; de Oliveira Filho, Antonio Gustavo Sampaio; Morgon, Nelson Henrique; da Silva, Vanessa Borges; Furtado, Saulo Samuel Pereira; Caramori, Giovanni Finoto; Piotrowski, Maurício Jeomar; Parreira, Renato Luis Tame. Tracking the role of trans -ligands in ruthenium-NO bond lability: computational insight. New Journal of Chemistry, v. 44, p. 11448-11456, 2020.

 2019

  1. Dourado, André H. B.; Da Silva, Anderson G. M; Pastrian, Fabián A.C.; Munhos, Renan L.; de Lima Batista, Ana Paula; Oliveira Filho, A. G. S.; Quiroz J.; De Oliveira, Daniela C.; Camargo, Pedro H. C.; Córdoba de Torresi, Susana I. In situ FTIR insights into the electrooxidation mechanism of glucose as a function of the surface facets of Cu2O-based electrocatalytic sensors. Journal of Catalysis, v. 375, p. 95-103, 2019. 
  2. de Lima Batista, Ana Paula; Oliveira Filho, A. G. S; Braga, Ataualpa A. C. Unveiling the potential of scandium complexes for methane C-H bond activation: A computational study. New Journal of Chemistry. v. 43, p. 12257-12263, 2019.

2018

  1. Pastrian, Fabián A.C.; Da Silva, Anderson G. M ; Dourado, André H. B; de Lima Batista, Ana Paula; Oliveira Filho, A. G. S.; Quiroz J.; De Oliveira, Daniela C.; Camarho, Pedro H. C.; Córdoba de Torresi, Susana I. Why could the nature of surface facets lead to differences in the activity and stability of cu2o-based electrocatalytic sensors? ACS Catalysis, v. 8, p. 6265-6272, 2018. 

2017

  1. de Lima Batista, Ana Paula; Oliveira Filho, A. G. S.; Galembeck, Sérgio E. computationally designed 1,2,4-triazolylidene-derived n-heterocyclic olefins for CO2 capture, activation, and storage. ACS Omega, v. 2, p. 299-307, 2017. 
  2. Dourado, André H. B.;de Lima Batista, Ana Paula; Oliveira Filho, A. G. S.; Sumodjo, Paulo T. A.; Córdoba de Torresi, Susana I. l -Cysteine electrooxidation in alkaline and acidic media: a combined spectroelectrochemical and computational study. RSC Advances, v. 7, p. 7492-7501, 2017. 
  3. de Lima Batista, Ana Paula; Oliveira Filho, A. G. S.; Galembeck, Sérgio E. Photophysical properties and the NO photorelease mechanism of a ruthenium nitrosyl model complex investigated using the CASSCF-in-DFT embedding approach. Physical Chemistry Chemical Physics, v. 19, p. 13860-13867, 2017. 
  4. de Lima Batista, Ana Paula; Oliveira Filho, A. G. S.; Galembeck, Sérgio E. CO2 sequestration by triazolylidene-derived n-heterocyclic olefins: a computational study. ChemistrySelect, v. 2, p. 4648-4654, 2017. 
  5. Menezes da Silva, Vitor H.;de Lima Batista, Ana Paula; Navarro, Oscar ; Braga, Ataualpa, A. C. Theoretical study on selectivity trends in (n -heterocyclic carbene)-pd catalyzed mizoroki-heck reactions: exploring density functionals methods and molecular models. Journal of Computational Chemistry, v. 38, p. 2371-2377, 2017. 
  6. Aoto, Yuri Alexandre;de Lima Batista, Ana Paula; Köhn, Andreas; de Oliveira-Filho, A. G. S. How to arrive at accurate benchmark values for transition metal compounds: computation or experiment? Journal of Chemical Theory and Computation, v. 13, p. 5291-5316, 2017. 

2016

  1. de Oliveira-Filho, A. G. S.;de Lima Batista, Ana Paula. Espectro eletrônico da molécula I2: uma breve introdução à programação científica. Química Nova, v. 39, p. 118-122, 2016. 
  2. de Lima Batista, Ana Paula; Braga, Ataualpa A.C. Mor-Dalphos-Pd (II) oxidative addition complexes and related nh3adducts: insights into bonding and nonbonding interactions. Journal of Molecular Structure, v. 1120, p. 245-249, 2016. 
  3. de Lima Batista, Ana Paula; Coelho, Fernando; Braga, Ataualpa A.C. DFT exploration of mechanistic pathways of an aza-Morita-Baylis-Hillman reaction. Theoretical Chemistry Accounts, v. 135, p. 3-8, 2016.
  4. de Lima Batista, Ana Paula; Zahariev, F.; Slowing, I. I.; Braga, A. A. C.; Ornellas, F. R.; Gordon, M. S. Silanol-assisted carbinolamine formation in an amine-functionalized mesoporous silica surface: theoretical investigation by fragmentation methods. Journal of Physical Chemistry B, v. 120, p. 1660-1669, 2016.

2015

  1. Guest, Daniel; Menezes da Silva, Vitor H.;de Lima Batista, Ana Paula; Roe, S. Mark; Braga, Ataualpa; Navarro, (N-heterocyclic carbene)-palladate complexes in anionic mizoroki-heck coupling cycles: A combined experimental and computational study. Organometallics, v. 34, p. 2463-2470, 2015. 
  2. de Lima Batista, Ana Paula; de Oliveira-Filho, A. G. S.; Ornellas, Fernando R. Ab Initio characterization of the lowest-lying electronic states of the NaAs molecule. Computational and Theoretical Chemistry, v. 1064, p. 56-61, 2015.
  3. de Lima Batista, Ana Paula; Ornellas, Fernando R. CASSCF and MRMP2 Investigation of the interaction of arsenic adatoms with carbon dimers on the diamond (100)-2x1 surface. Surface Science, v. 641, p. 159-165, 2015.

2013

  1. de Lima Batista, Ana Paula; Ornellas, Fernando R. Ab initio study of the lowest-lying electronic states of the LiAs molecule. Computational and Theoretical Chemistry, v. 1009, p. 17-23, 2013.

2012

  1. de Lima Batista, Ana Paula; Ornellas, F. Rei. A theoretical contribution characterizing a potentially new molecular species: MgAs. Chemical Physics Letters, v. 523, p. 43-48, 2012. 
  1. de Lima Batista, Ana Paula; Ornellas, F. Rei. The search for a potentially new molecular species, SiAs: A theoretical contribution. Molecular Physics, v. 110, p. 3085-3094, 2012. 
  2. de Lima Batista, Ana Paula; Barreto, J. C. L.; Ornellas, F. R.; Franzreb, K. A theoretical study of SnF2+, SnCl2+, and SnO2and their experimental search. Journal of Chemical Physics, v. 137, p. 154302-154302-8, 2012. 

2011

  1. de Lima Batista, Ana Paula; de Oliveira-Filho, A. G. S.; Ornellas, Fernando R. Excited electronic states, transition probabilities, and radiative lifetimes of CAs: A theoretical contribution and challenge to experimentalists. Journal of Physical Chemistry A, v. 115, p. 8399-8405, 2011.

2010

  1. Carvalho, Hudson W. P.; de Lima Batista, Ana Paula; Bertholdo, Roberto; Santilli, Celso V.; Pulcinelli, Sandra H.; Ramalho, Teodorico C. Photocatalyst TiO2-Co: the effect of doping depth profile on methylene blue degradation. Journal of Materials Science, v. 45, p. 5698-5703, 2010. 
  2. Carvalho, Hudson Wallace Pereira; de Lima Batista, Ana Paula; Hammer, Peter; Luz, Gustavo H. P.; Ramalho, Teodorico C. Removal of metal ions from aqueous solution by chelating polymeric hydrogel. Environmental Chemistry Letters, v. 8, p. 343-348, 2010.
  3. Carvalho, Hudson W.P.; de Lima Batista, Ana Paula;Hammer, Peter ; Ramalho, Teodorico C. Photocatalytic degradation of methylene blue by TiO2-Cu thin films: Theoretical and experimental study. Journal of Hazardous Materials, v. 184, p. 273-280, 2010. 
  4. de Lima Batista, Ana Paula;Carvalho, Hudson Wallace Pereira ; Luz, Gustavo H. P.; Martins, Paulo F. Q.; Gonçallves, Maraí­sa; Oliveira, Luiz C. A. Preparation of CuO/SiO2 and photocatalytic activity by degradation of methylene blue. Environmental Chemistry Letters, v. 8, p. 63-67, 2010.

 2009

  1. Ramalho, Teodorico C. ;Carvalho, Hudson W. P.; de Lima Batista, Ana Paula; Pérez, Carlos A.; Gobbi, Angelo L. Photocatalytic decomposition of methylene blue via Fenton mechanisms by silicon wafer doped with Au and Cu: a theoretical and experimental study. Journal of Materials Science, v. 44, p. 1029-1034, 2009.
  2. de Carvalho, Hudson W.P.; de Lima Batista, Ana Paula; Ramalho, Teodorico C. ;Pérez, Carlos A.; Gobbi, Angelo Luiz.The interaction between atoms of Au and Cu with clean Si(111) surface: A study combining synchrotron radiation grazing incidence X-ray fluorescence analysis and theoretical calculations. Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy, v. 74, p. 292-296, 2009. 

 2007

  1. de Lima Batista, Ana Paula; de Carvalho, Hudson W.P.; Ribeiro, C. M. Análise da construção do conhecimento na perspectiva das teorias de Vygotsky. Educação (UFSM), v. 32, p. 1, 2007.
  2. de Carvalho, Hudson W.P.; de Lima Batista, Ana Paula; Ribeiro, C. M. Ensino e aprendizado de química na perspectiva dinâmico-interativa. Experiências em Ensino de Ciências (UFRGS), 2, p. 34/3-47, 2007.