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Scientific Publications

2003 - 2008

• GALEMBECK, S. E.; CARAMORI, G. F. Qual o sítio de reação? Um experimento computacional. Quim. Nova 2003, 26, 957–959. DOI:10.1590/S0100-40422003000600031

• CARAMORI, G. F.; GALEMBECK, S. E.; LAALI, K. K. A Computational Study of [2.2]cyclophanes. J. Org. Chem. 2005, 70, 3242–3250. DOI:10.1021/jo047864d

• GALEMBECK, S. E.; CARAMORI, G. F.; ROMERO, J. R. A New Exploration of the Torsional Energy Surface of n-Pentane Using Molecular Models and Molecular Modeling Software. J. Chem. Educ. 2005, 82, 1800–1804. DOI:10.1021/ed082p1800

• RUSTICI, V. C. F.; CARAMORI, G. F.; GALEMBECK, S. E. Efeitos de substituintes na ligação de hidrogênio do 3-hidroxipropenal. Quim. Nova 2006, 29, 1187–1192. DOI:10.1590/S0100-40422006000600008

• CARAMORI, G. F.; FRENKING, G. The Nature of the Ru-NO Bond in Ruthenium Tetraammine Nitrosyl Complexes. Organometallics 2007, 26, 5815–5825. DOI:10.1021/om700271r

• CARAMORI, G. F.; OLIVEIRA, K. T.; GALEMBECK, S. E.; BULTINCK, P.; CONSTANTINO, M. G. Aromaticity and Homoaromaticity in Methano[10]annulenes. J. Org. Chem. 2007, 72, 76–85. DOI:10.1021/jo061702v

• CARAMORI, G. F.; GALEMBECK, S. E. Computational Study about Through-Bond and Through-Space Interactions in [2.2]cyclophanes. J. Phys. Chem. A 2007, 111, 1705–1712. DOI:10.1021/jp066863h

• CARAMORI, G. F.; GALEMBECK, S. E. A Computational Study of Tetrafluoro-[2.2]Cyclophanes. J. Phys. Chem. A 2008, 112, 11784–11800. DOI:10.1021/jp805125r

• PARREIRA, R. L. T.; CARAMORI, G. F.; GALEMBECK, S. E.; HUGUENIN, F. The Nature of the Interactions between Pt4 Cluster and the Adsorbates ^.H, ^.OH, and H2O. J. Phys. Chem. A 2008, 112, 11731–11743. DOI:10.1021/jp8033177

• CARAMORI, G. F.; FRENKING, G. Analysis of the Metal–Ligand Bonds in [Mo(X)(NH2)3] (X = P, N, PO, and NO), [Mo(CO)5(NO)]^+, and [Mo(CO)5(PO)]^+. Theor. Chem. Acc. 2008, 120, 351–361. DOI:10.1007/s00214-008-0435-6

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2009 - 2013

• CARAMORI, G. F.; OLIVEIRA, K. T. Aromaticidade: evolução histórica do conceito e critérios quantitativos. Quim. Nova 2009, 32, 1871–1884. DOI:10.1590/S0100-40422009000700034 (Cover)

• SILVEIRA, V. C.; CARAMORI, G. F.; ABBOTT, M. P.; GONÇALVES, M. B.; PETRILLI, H.; FERREIRA, A. M. C. Oxindole-Schiff base copper(II) complexes interactions with human serum albumin: Spectroscopic, oxidative damage, and computational studies. J. Inorg. Biochem. 2009, 103, 1331–1341. DOI:10.1016/j.jinorgbio.2009.05.015

• CARAMORI, G. F.; FRENKING, G. The Effects of N-Heterocyclic Ligands on the Nature of the Ru-NO Bond in Ruthenium Tetraammine Nitrosyl Complexes. Croat. Chem. Acta, 2009, 82, 219-232. Link

• BUSKUHL, H.; DE OLIVEIRA, F. L.; BLIND, L. Z.; DE FREITAS, R. A.; BARISON, A.; CAMPOS, F. R.; CORILO, Y. E.; EBERLIN, M. N.; CARAMORI, G. F.; BIAVATTI, M. W. Sesquiterpene lactones from Vernonia scorpioides and their in vitro cytotoxicity. Phytochemistry 2010, 71, 1539–1544. DOI:10.1016/j.phytochem.2010.06.007

• AZZELLINI, M. A. A.; ABBOTT, M. P.; MACHADO, A.; MIRANDA, M. T. M.; GARCIA, L. C.; CARAMORI, G. F.; GONÇALVES, M. B.; PETRILLI, H.; FERREIRA, A. M. C. Interactions of di-imine copper(II) complexes with albumin: competitive equilibria, promoted oxidative damage and DFT studies. J. Braz. Chem. Soc. 2010, 21, 1303–1317. DOI:10.1590/S0103-50532010000700018

• DE CARVALHO TAVARES, L.; JOHANN, S.; DE ALMEIDA ALVES, T. M.; GUERRA, J. C.; DE SOUZA-FAGUNDES, E.; CISALPINO, P. S.; BORTOLUZZI, A. J.; CARAMORI, G. F.; DE MATTOS PICCOLI, R.; BRAIBANTE, H. T. S.; BRAIBANTE, M. E. F.; PIZZOLATTI, M. G. Quinolinyl and quinolinyl N-oxide chalcones: Synthesis, antifungal and cytotoxic activities. Eur. J. Med. Chem. 2011, 46, 4448–4456. DOI:10.1016/j.ejmech.2011.07.019

• CARAMORI, G. F.; KUNITZ, A. G.; DORO, F. G.; FRENKING, G.; TFOUNI, E. The nature of Ru–NO bonds in ruthenium tetraazamacrocycle nitrosyl complexes—a computational study. Dalton Trans. 2012, 41, 7327–7339. DOI:10.1039/c2dt12094a

• NANDI, L. G.; FACIN, F.; MARINI, V. G.; ZIMMERMANN, L. M.; GIUSTI, L. A.; SILVA, R.; CARAMORI, G. F.; MACHADO, V. G. Nitro-Substituted 4-[(Phenylmethylene)imino]phenolates: Solvatochromism and Their Use as Solvatochromic Switches and as Probes for the Investigation of Preferential Solvation in Solvent Mixtures. J. Org. Chem. 2012, 77, 10668–10679. DOI:10.1021/jo301890r

• PARREIRA, R. L. T.; CARAMORI, G. F.; MORGON, N. H.; GALEMBECK, S. E. Hydrogen bond and the resonance effect on the formamide–water complexes. Int. J. Quantum Chem. 2012, 112, 1401–1420. DOI:10.1002/qua.23124

• CARAMORI, G. F.; PARREIRA, R. L. T.; FERREIRA, A. M. C. Isatin-Schiff base copper(II) complexes—A DFT study of the metal–ligand bonding situation. Int. J. Quantum Chem. 2012, 112, 625–646. DOI:10.1002/qua.23030

• POLLO, L. A. E.; BIAVATTI, M. W.; CRECZYNSKI‐PASA, T. B.; BRUM‐DE‐BARROS, F.; CARAMORI, G. F.; SANDJO, L. P. Polyacetylenes from the leaves of Vernonia scorpioides (Asteraceae) and their antiproliferative and antiherpetic activities. Phytochemistry 2013, 95, 375–383. DOI:10.1016/j.phytochem.2013.07.011

• LOPEZ, A. H. D.; CARAMORI, G. F.; COIMBRA, D. F.; PARREIRA, R. L. T.; SILVA, É. H. The Two Faces of Hydrogen-Bond Strength on Triple AAA–DDD Arrays. ChemPhysChem 2013, 14, 3994–4001. DOI:10.1002/cphc.201300639

• CARAMORI, G. F.; KUNITZ, A. G.; COIMBRA, D. F.; GARCIA, L. C.; FONSECA, D. E. P. The Ru-NO bonding in nitrosyl-[poly(1-pyrazolyl)borate]ruthenium complexes: a theoretical insight based on EDA. J. Braz. Chem. Soc. 2013, 24, 1487–1496. DOI:10.5935/0103-5053.20130188

• SILVEIRA, V. C.; ABBOTT, M. P.; CAVICCHIOLI, M.; GONÇALVES, M. B.; PETRILLI, H. M.; DE REZENDE, L.; AMARAL, A. T.; FONSECA, D. E. P.; CARAMORI, G. F.; DA COSTA FERREIRA, A. M. Interaction of isatin-Schiff base copper(II) complexes with HSA: spectroscopic and theoretical insights. Dalton Trans. 2013, 42, 7111–7117. DOI:10.1039/c3dt00108c

• SÁ, M. M.; FERREIRA, M.; CARAMORI, G. F.; ZARAMELLO, L.; BORTOLUZZI, A. J.; FAGGION JR., D.; DOMINGOS, J. B. Investigating the Ritter Type Reaction of α-Methylene-β-hydroxy Esters in Acidic Medium: Evidence for the Intermediacy of an Allylic Cation. Eur. J. Org. Chem. 2013, 2013, 5180–5187. DOI:10.1002/ejoc.201300035

• GALLARDO, H.; SANTOS, D. M. P. O.; CARAMORI, G. F.; MOLIN, F.; BECHTOLD, I. H. Synthetic pathway for a new series of liquid crystal 2,6-disubstituted imidazo[2,1-b][1,3,4]thiadiazole. Liq. Cryst. 2013, 40, 570–580. DOI:10.1080/02678292.2013.777977

• ROCHA, E. L.; CARAMORI, G. F.; RAMBO, C. R. Nanoparticle translocation through a lipid bilayer tuned by surface chemistry. Phys. Chem. Chem. Phys. 2013, 15, 2282–2290. DOI:10.1039/c2cp44035k (Cover)

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2014 - 2018

• MONDELLI, M. A.; GRAMINHA, A. E.; CORRÊA, R. S.; DA SILVA, M. M.; CARNIZELLO, A. P.; VON POELHSITZ, G.; ELLENA, J.; DEFLON, V. M.; CARAMORI, G. F.; TORRE, M. H.; TAVARES, D. C.; BATISTA, A. A. Ruthenium(II)/4,6-dimethyl-2-mercaptopyrimidine complexes: synthesis, characterization, X-ray structures and in vitro cytotoxicity activities on cancer cell lines. Polyhedron 2014, 68, 312–318. DOI:10.1016/j.poly.2013.11.001

• PEREIRA, É. R.; WELZ, B.; LOPEZ, A. H. D.; DE GOIS, J. S.; CARAMORI, G. F.; BORGES, D. L. G.; CARASEK, E.; DE ANDRADE, J. B. Strontium mono-chloride – A new molecule for the determination of chlorine using high-resolution graphite furnace molecular absorption spectrometry and direct solid sample analysis. Spectrochim. Acta Part B 2014, 102, 1–6. DOI:10.1016/j.sab.2014.09.018

• MOLINA, E. F.; PARREIRA, R. L. T.; DE FARIA, E. H.; DE CARVALHO, H. W. P.; CARAMORI, G. F.; COIMBRA, D. F.; NASSAR, E. J.; CIUFFI, K. J. Ureasil-poly(ethylene oxide) hybrid matrix for selective adsorption and separation of dyes from water. Langmuir 2014, 30, 3857–3868. DOI:10.1021/la404812e

• MUÑOZ-CASTRO, A.; OLEA ULLOA, C.; PONCE VARGAS, M.; PICCOLI, R. M.; CARAMORI, G. F.; FRENKING, G. [2.2.2]Paracyclophane: preference for η6 or η18 coordination mode including Ag(I) and Sn(II): a survey into the cation–π interaction nature through relativistic DFT calculations. RSC Adv. 2014, 5, 7803–7811. DOI:10.1039/c4ra12859a

• CARAMORI, G. F.; PICCOLI, R. M.; SEGALA, M.; MUÑOZ-CASTRO, A.; GUAJARDO-MATURANA, R.; ANDRADA, D. M.; FRENKING, G. Cyclic trinuclear copper(I), silver(I), and gold(I) complexes: a theoretical insight. Dalton Trans. 2015, 44, 377–385. DOI:10.1039/C4DT02514H

• CARAMORI, G. F.; GARCIA, L. C.; ANDRADA, D. M.; FRENKING, G. Ruthenium(ii) complexes of N-heterocyclic carbenes derived from imidazolium-linked cyclophanes. Dalton Trans. 2014, 43, 14710–14719. DOI:10.1039/c4dt01473a

• CARAMORI, G. F.; GARCIA, L. C.; ANDRADA, D. M.; FRENKING, G. Ruthenophanes: Evaluating Cation-π Interactions in [Ru(η6-C16H12R4)(NH3)3]2+/3+ Complexes. A Computational Insight. Organometallics 2014, 33, 2301–2312. DOI:10.1021/om500203u

• ANDRIANI, K. F.; CARAMORI, G. F.; DORO, F. G.; PARREIRA, R. L. T. Ru-NO and Ru-NO2 bonding linkage isomerism in cis-[Ru(NO)(NO2)(bpy)2]2+/+ complexes - a theoretical insight. Dalton Trans. 2014, 43, 8792–8804. DOI:10.1039/c4dt00016a

• COSTA, T. G.; SZPOGANICZ, B.; CARAMORI, G. F.; DE ALMEIDA, V. R.; MANGRICH, A. S.; MANGONI, A. P. Spectroscopy and theoretical studies of natural melanin (eumelanin) and its complexation by iron(III). J. Coord. Chem. 2014, 67, 986–1001. DOI:10.1080/00958972.2014.905686

• ORTOLAN, A. O.; CARAMORI, G. F.; FRENKING, G.; MUÑOZ-CASTRO, A. Role of the Cation Formal Charge in Cation–π Interaction: A Survey Involving the [2.2.2]Paracyclophane Host from Relativistic DFT Calculations. New J. Chem. 2015, 39, 9963–9968. DOI:10.1039/C5NJ02384J

• STOCK, R. I.; NANDI, L. G.; NICOLETI, C. R.; SCHRAMM, A. D. S.; MELLER, S. L.; HEYING, R. S.; COIMBRA, D. F.; ANDRIANI, K. F.; CARAMORI, G. F.; BORTOLUZZI, A. J.; MACHADO, V. G. Synthesis and Solvatochromism of Substituted 4-(Nitrostyryl)phenolate Dyes. J. Org. Chem. 2015, 80, 7971–7983. DOI:10.1021/acs.joc.5b00983

• CARAMORI, G. F.; ORTOLAN, A. O.; PARREIRA, R. L. T.; DA SILVA, E. H. Ruthenium nitrosyl complexes containing pyridine-functionalized carbenes: A theoretical insight. J. Organomet. Chem. 2015, 799–800, 54–60. DOI:10.1016/j.jorganchem.2015.08.018

• ANDRIANI, K. F.; CARAMORI, G. F.; MUÑOZ-CASTRO, A.; DORO, F. G. The influence of L ligands on the {RuNO}6/7 bonding situation in cis-[Ru(NO)(NO2)L1-4]q complexes: a theoretical insight. RSC Adv. 2015, 5, 69057–69066. DOI:10.1039/C5RA10888H

• FRENKING, G.; CARAMORI, G. F. No Need for a Re-examination of the Electrostatic Notation of the Hydrogen Bonding: A Comment. Angew. Chem. Int. Ed. 2015, 54, 2594–2596. DOI:10.1002/ange.201411374

• FUKUSHIMA, T.; FUKUDA, R.; KOBAYASHI, K.; CARAMORI, G. F.; FRENKING, G.; EHARA, M.; TANAKA, K. Proton-Induced Generation of Remote N-Heterocyclic Carbene-Ru Complexes. Chem. Eur. J. 2015, 21, 15405–15413. DOI:10.1002/chem.201404932

• DE OLIVEIRA, R. S.; BOFFO, E. F.; REIS, F. C. C.; NIKOLAOU, S.; ANDRIANI, K. F.; CARAMORI, G. F.; DORO, F. G. A ruthenium polypyridyl complex with the antihypertensive drug valsartan: Synthesis, theoretical calculations and interaction studies with human serum albumin. Polyhedron 2016, 102, 1–8. DOI:10.1016/j.poly.2015.12.029

• WESTPHAL, E.; GALLARDO, H.; CARAMORI, G. F.; SEBASTIÁN, N.; TAMBA, M.-G.; EREMIN, A.; KAWAUCHI, S.; PREHM, M.; TSCHIERSKE, C. Polar Order and Symmetry Breaking at the Boundary between Bent-Core and Rodlike Molecular Forms: When 4-Cyanoresorcinol Meets the Carbosilane End Group. Chem. Eur. J. 2016, 22, 8181–8197. DOI:10.1002/chem.201503901

• GARCIA, L. C.; CARAMORI, G. F.; BERGAMO, P. A. S.; PARREIRA, R. L. T. Transport properties of ruthenophanes - A theoretical insight. Chem. Phys. 2016, 478, 23–33. DOI:10.1016/j.chemphys.2016.05.030

• CIANCALEONI, G.; ARCA, M.; CARAMORI, G. F.; FRENKING, G.; SCHNEIDER, F. S. S.; LIPPOLIS, V. Bonding Analysis in Homo- and Hetero-Trihalide Species: A Charge Displacement Study. Eur. J. Inorg. Chem. 2016, 3804–3812. DOI:10.1002/ejic.201600471

• NAGURNIAK, G. R.; CARAMORI, G. F.; PARREIRA, R. L. T.; BERGAMO, P. A. S.; FRENKING, G.; MUÑOZ-CASTRO, A. Shedding Light on the Nature of Host–Guest Interactions in PAHs-ExBox4+ Complexes. J. Phys. Chem. C 2016, 120, 15480–15487. DOI:10.1021/acs.jpcc.6b04844

• SEGALA, M.; SCHNEIDER, F. S. S.; CARAMORI, G. F.; PARREIRA, R. L. T. Evaluation of Electron Donation as a Mechanism for the Stabilisation of Chalcogenate-Protected Gold Nanoclusters. ChemPhysChem 2016, 17, 3102–3111. DOI:10.1002/cphc.201600552

• BORGES, C. H. G.; CRUZ, M. G.; CARNEIRO, L. J.; SILVA, J. J. M.; BASTOS, J. K.; TAVARES, D. C.; OLIVEIRA, P. F.; RODRIGUES, V.; VENEZIANI, R. C. S.; PARREIRA, R. L. T.; CARAMORI, G. F.; NAGURNIAK, G. R.; MAGALHÃES, L. G.; AMBRÓSIO, S. R. Copaifera duckei oleoresin and its main nonvolatile terpenes: in vitro schistosomicidal properties. Chem. Biodiversity 2016, 13, 1348–1356. DOI:10.1002/cbdv.201600065

• PELEGRINI, M.; PARREIRA, R. L. T.; FERRÃO, L. F. A.; CARAMORI, G. F.; ORTOLAN, A. O.; SILVA, E. H. Hydrazine decomposition on a small platinum cluster: The role of N2H5 intermediate. Theor. Chem. Acc. 2016, 135, 58. DOI:10.1007/s00214-016-1816-x

• DORO, F. G.; FERREIRA, K. Q.; ROCHA, Z. N.; CARAMORI, G. F.; GOMES, A. J.; TFOUNI, E. The versatile ruthenium(II/III) tetraazamacrocycle complexes and their nitrosyl derivatives. Coord. Chem. Rev. 2016, 306, 652–677. DOI:10.1016/j.ccr.2015.03.021 (review)

• KAR, T.; ADHIKARI, U.; SCHEINER, S.; ROY, A. K.; PARREIRA, R. L. T.; BERGAMO, P. A. S.; CARAMORI, G. F.; SCHNEIDER, F. S. S. Solvation Enhances the Distinction between Carboxylated Armchair and Zigzag Single-Wall Carbon Nanotubes (SWNT-COOH). J. Phys. Chem. C 2017, 121, 9516–9527. DOI:10.1021/acs.jpcc.6b10676

• DE OLIVEIRA, L. K.; MOURA, A. L. A.; BARBOSA, V.; PARREIRA, R. L. T.; BANEGAS, R. S.; CARAMORI, G. F.; CIUFFI, K. J.; MOLINA, E. F. Removal of the emerging contaminant bisphenol A by an ureasil-PEO hybrid membrane: experimental study and molecular dynamic simulation. Environ. Sci. Pollut. Res. 2017, 24, 18421–18433. DOI:10.1007/s11356-017-9434-2

• ORTOLAN, A. O.; CARAMORI, G. F.; BICKELHAUPT, F. M.; PARREIRA, R. L. T.; MUÑOZ-CASTRO, A.; KAR, T. How the electron-deficient cavity of heterocalixarenes recognizes anions: Insights from computation. Phys. Chem. Chem. Phys. 2017, 19, 24696–24705. DOI:10.1039/c7cp03925e

• GALEMBECK, S. E.; CARAMORI, G. F.; MISTURINI, A.; GARCIA, L. C.; ORENHA, R. P. Metal–Ligand Bonding Situation in Ruthenophanes Containing Multibridged Cyclophanes. Organometallics 2017, 36, 3465–3470. DOI:10.1021/acs.organomet.7b00393

• LIMA, T. C.; LUCARINI, R.; VOLPE, A. C.; DE ANDRADE, C. Q. J.; SOUZA, A. M. P.; PAULETTI, P. M.; JANUÁRIO, A. H.; SÍMARO, G. V.; BASTOS, J. K.; CUNHA, W. R.; BORGES, A.; LAURENTIZ, R. S.; CONFORTI, V. A.; PARREIRA, R. L. T.; BORGES, C. H. G.; CARAMORI, G. F.; ANDRIANI, K. F. In vivo and in silico anti-inflammatory mechanism of action of the semisynthetic (-)-cubebin derivatives (-)-hinokinin and (-)-O-benzylcubebin. Bioorg. Med. Chem. Lett. 2017, 27, 176–179. DOI:10.1016/j.bmcl.2016.11.081

• ORTOLAN, A. O.; CARAMORI, G. F.; GARCIA, L. C.; PARREIRA, R. L. T.; BENTO, M. V. B. Metal–ligand bonding situation in ruthenophanes containing i,j-xylylene-linked bis(NHC)cyclophane ligands. J. Organomet. Chem. 2017, 830, 100–108. DOI:10.1016/j.jorganchem.2016.12.005

• PARREIRA, R. L. T.; NASSAR, E. J.; SILVA, E. H.; ROCHA, L. A.; BERGAMO, P. A. S.; FERREIRA, C. M. A.; KAR, T.; FONSECA, D. E. P.; COIMBRA, D. F.; CARAMORI, G. F. Electronic properties and metal–ligand bonding situation in Eu(III) complexes containing tris(pyrazolyl)borate and phenanthroline ligands. J. Lumin. 2017, 182, 137–145. DOI:10.1016/j.jlumin.2016.10.023

• PARREIRA, R. L. T.; COSTA, E. S.; HELENO, V. C. G.; MAGALHÃES, L. G.; SOUZA, J. M.; PAULETTI, P. M.; CUNHA, W. R.; JANUÁRIO, A. H.; SÍMARO, G. V.; BASTOS, J. K.; LAURENTIZ, R. S.; KAR, T.; CARAMORI, G. F.; KAWANO, D. F.; SILVA, M. L. A. Evaluation of Lignans from Piper cubeba against Schistosoma mansoni Adult Worms: A Combined Experimental and Theoretical Study. Chem. Biodiversity 2019, 16, e1800305. DOI:10.1002/cbdv.201800305

• SCORSIN, L.; ROEHRS, J. A.; CAMPEDELLI, R. R.; CARAMORI, G. F.; ORTOLAN, A. O.; PARREIRA, R. L. T.; FIEDLER, H. D.; ACUÑA, A.; GARCÍA-RÍO, L.; NOME, F. Cucurbituril-mediated catalytic hydrolysis: A kinetic and computational study with neutral and cationic dioxolanes in CB7. ACS Catal. 2018, 8, 12067–12079. DOI:10.1021/acscatal.8b03605

• NAGURNIAK, G. R.; CARAMORI, G. F.; MUÑOZ-CASTRO, A.; PARREIRA, R. L. T.; DA SILVA, É. H. The ability of Ex2Box4+ to interact with guests containing π-electron-rich and π-electron-poor moieties. Int. J. Quantum Chem. 2018, 118, e25607. DOI:10.1002/qua.25607

• SCHNEIDER, F. S. S.; CARAMORI, G. F.; PARREIRA, R. L. T.; LIPPOLIS, V.; ARCA, M.; CIANCALEONI, G. Bond Analysis in Dihalogen–Halide and Dihalogen–Dimethylchalcogenide Systems. Eur. J. Inorg. Chem. 2018, 2018, 1007–1015. DOI:10.1002/ejic.201701337

• ORTOLAN, A. O.; ØSTRØM, I.; CARAMORI, G. F.; PARREIRA, R. L. T.; DA SILVA, E. H.; BICKELHAUPT, F. M. Tuning Heterocalixarenes to Improve Their Anion Recognition: A Computational Approach. J. Phys. Chem. A 2018, 122, 3328–3336. DOI:10.1021/acs.jpca.8b01866

• ØSTRØM, I.; ORTOLAN, A. O.; SCHNEIDER, F. S. S.; CARAMORI, G. F.; PARREIRA, R. L. T. Quest for Insight into Ultrashort C-H…π Proximities in Molecular “Iron Maidens”. J. Org. Chem. 2018, 83, 5114–5122. DOI:10.1021/acs.joc.8b00461

• DE MELO, C. E. A.; NICOLETI, C. R.; REZENDE, M. C.; BORTOLUZZI, A. J.; HEYING, R. S.; OLIBONI, R. S.; CARAMORI, G. F.; MACHADO, V. G. Reverse Solvatochromism of Imine Dyes Comprised of 5-Nitrofuran-2-yl or 5-Nitrothiophen-2-yl as Electron Acceptor and Phenolate as Electron Donor. Chem. Eur. J. 2018, 24, 9364–9376. DOI:10.1002/chem.201800613

• ORTOLAN, A. O.; CARAMORI, G. F.; PARREIRA, R. L. T.; MUÑOZ-CASTRO, A. Helicenes as Molecular Tweezers in the Formation of Cation–π Complexes: Bonding and Circular Dichroism Properties from Relativistic DFT Calculations. ChemPhysChem 2018, 19, 2321–2330. DOI:10.1002/cphc.201800470

• ORTOLAN, A. O.; ØSTRØM, I.; CARAMORI, G. F.; PARREIRA, R. L. T.; MUÑOZ-CASTRO, A.; BICKELHAUPT, F. M. Anion Recognition by Organometallic Calixarenes: Analysis from Relativistic DFT Calculations. Organometallics 2018, 37, 2167–2176. DOI:10.1021/acs.organomet.8b00292

• GROSS, I. P.; SCHNEIDER, F. S. S.; CARO, M. S. B.; CONCEIÇÃO, T. F.; CARAMORI, G. F.; PIRES, A. T. N. Polylactic acid, maleic anhydride and dicumyl peroxide: NMR study of the free-radical melt reaction product. Polym. Degrad. Stab. 2018, 155, 1–8. DOI:10.1016/j.polymdegradstab.2018.06.016

• DE PAULA, Q. A.; JOLY, J.-P.; SELMECZI, K.; FONSECA, D. E. P.; CARAMORI, G. F.; FARRELL, N. P.; DA COSTA FERREIRA, A. M. Binding affinity studies of 1,2,3-triazole copper(II) complexes to human serum albumin. J. Coord. Chem. 2018, 71, 1894–1909. DOI:10.1080/00958972.2018.1495331

• SCHNEIDER, F. S. S.; SEGALA, M.; CARAMORI, G. F.; DA SILVA, E. H.; PARREIRA, R. L. T.; SCHREKKER, H. S.; VAN LEEUWEN, P. W. N. M. How Do Secondary Phosphine Oxides Interact with Silver Nanoclusters? Insights from Computation. J. Phys. Chem. C 2018, 122, 21449–21461. DOI:10.1021/acs.jpcc.8b06244

• COSTA, R. M. da; BASTOS, J. K.; COSTA, M. C. A.; FERREIRA, M. M. C.; MIZUNO, C. S.; CARAMORI, G. F.; NAGURNIAK, G. R.; SIMÃO, M. R.; SANTOS, R. A. dos; VENEZIANI, R. C. S.; AMBRÓSIO, S. R.; PARREIRA, R. L. T. In vitro cytotoxicity and structure–activity relationship approaches of ent-kaurenoic acid derivatives against human breast carcinoma cell line. Phytochemistry 2018, 156, 214–223. DOI:10.1016/j.phytochem.2018.10.005

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2019 - 2023

• ORENHA, R. P.; CARAMORI, G. F.; MISTURINI, A.; GALEMBECK, S. E. Shedding light on the electronic structure of [Ru(η6-C16H16)(NH3)3]2+ complex: a computational insight. J. Mol. Model. 2019, 25, 1–10. DOI:10.1007/s00894-018-3882-6

• AMORIM, A. L.; PETERLE, M. M.; GUERREIRO, A.; COIMBRA, D. F.; HEYING, R. S.; CARAMORI, G. F.; BRAGA, A. L.; BORTOLUZZI, A. J.; NEVES, A.; BERNARDES, G. J. L.; PERALTA, R. A. Synthesis, characterization and biological evaluation of new manganese metal carbonyl compounds containing sulfur and selenium ligands as a promising new class of CORMs. Dalton Trans. 2019, 48, 5574–5584. DOI:10.1039/c9dt00616h

• MISTURINI, A.; ORTOLAN, A. O.; CARAMORI, G. F.; CINTRA, C. H. A.; PARREIRA, R. L. T. Tracking the absence of anion–π interactions in modified 2(3)(1,3,5)cyclophanes: insights from computation. New J. Chem. 2019, 43, 13271–13281. DOI:10.1039/c9nj02776a

• MUCELINI, J.; ØSTRØM, I.; ORTOLAN, A. O.; ANDRIANI, K. F.; CARAMORI, G. F.; PARREIRA, R. L. T.; LAALI, K. K. Understanding the interplay between π–π and cation–π interactions in [janusene-Ag]+ host–guest systems: a computational approach. Dalton Trans. 2019, 48, 13281–13292. DOI:10.1039/c9dt02307k

• MACLEOD-CAREY, D.; ORTOLAN, A. O.; GUAJARDO-MATURANA, R.; PAÉZ-HERNÁNDEZ, D.; MUÑOZ-CASTRO, A.; ARRATIA-PÉREZ, R.; CARAMORI, G. F. Advances in bonding and properties of inorganic systems from relativistic calculations in Latin America. Int. J. Quantum Chem. 2019, 119, e25777. DOI:10.1002/qua.25777 (review)

• ORTOLAN, A. O.; CHARISTOS, N. D.; GUAJARDO-MATURANA, R.; ULLOA, C. O.; CARAMORI, G. F.; PARREIRA, R. L. T.; MUÑOZ-CASTRO, A. On the cation-π capabilities of small all sp2-carbon host structures. Evaluation of [6.8]3 cyclacene from relativistic DFT calculations. Int. J. Quantum Chem. 2019, 119, e25811. DOI:10.1002/qua.25811

• COELHO, S. E.; SCHNEIDER, F. S. S.; DE OLIVEIRA, D. C.; TRIPODI, G. L.; EBERLIN, M. N.; CARAMORI, G. F.; DE SOUZA, B.; DOMINGOS, J. B. Mechanism of Palladium(II)-Mediated Uncaging Reactions of Propargylic Substrates. ACS Catal. 2019, 9, 3792–3799. DOI:10.1021/acscatal.9b00210

• SILVA, L. A. L.; SANDJO, L. P.; MISTURINI, A.; CARAMORI, G. F.; BIAVATTI, M. W. ESI-QToF-MS characterization of hirsutinolide and glaucolide sesquiterpene lactones: fragmentation mechanisms and differentiation based on Na+/H+ adduct interactions in complex mixtures. J. Mass Spectrom. 2019, 54, 915–932. DOI:10.1002/jms.4433

• DE SOUZA GOIS, R. G.; BOFFO, E. F.; TOLEDO JUNIOR, J. C.; ANDRIANI, K. F.; CARAMORI, G. F.; GOMES, A. J.; DORO, F. G. A ruthenium nitrosyl cyclam complex with appended anthracenyl fluorophore. Polyhedron 2019, 173, 114117. DOI:10.1016/j.poly.2019.114117

• SCHNEIDER, F. S. S.; SETIADI, J.; FELISBERTI, M. I.; VAZQUEZ, P. A. M.; DA CONCEIÇÃO, T. F.; HEINZELMANN, G.; CARAMORI, G. F. A theoretical investigation on the aminolysis of pyromellitic and 1,4,5,8-naphthalenetetracarboxylic dianhydrides. Comput. Theor. Chem. 2019, 1147, 13–19. DOI:10.1016/j.comptc.2018.11.008

• ANDRIANI, K. F.; HEINZELMANN, G.; CARAMORI, G. F. Shedding light on the hydrolysis mechanism of cis,trans-[Ru(dmso)4Cl2] complexes and their interactions with DNA: a computational perspective. J. Phys. Chem. B 2019, 123, 1892–1901. DOI:10.1021/acs.jpcb.8b11287

• DE MELO, C. E. A.; NICOLETI, C. R.; NANDI, L. G.; SCHNEIDER, F. S. S.; OLIBONI, R. S.; CARAMORI, G. F.; MACHADO, V. G. Solvatochromism of new substituted 4-[(E)-(4-nitrophenyl)diazenyl]phenolate dyes. J. Mol. Liq. 2020, 302, 112330. DOI:10.1016/j.molliq.2019.112330

• ORTOLAN, A. O.; CARAMORI, G. F.; PARREIRA, R. L. T.; ORENHA, R. P.; MUÑOZ-CASTRO, A.; FRENKING, G. The bonding situation in heteromultimetallic carbonyl complexes. Dalton Trans. 2020, 49, 16762–16771. DOI:10.1039/D0DT02916E

• CARAMORI, G. F.; ØSTRØM, I.; ORTOLAN, A. O.; NAGURNIAK, G. R.; BESEN, V. M.; MUÑOZ-CASTRO, A.; ORENHA, R. P.; PARREIRA, R. L. T.; GALEMBECK, S. E. The usefulness of energy decomposition schemes to rationalize host–guest interactions. Dalton Trans. 2020, 49, 17457–17471. DOI:10.1039/d0dt03518a (2020 Frontier and Perspective articles)

• ORENHA, R. P.; DA SILVA, V. B.; CARAMORI, G. F.; SCHNEIDER, F. S. S.; PIOTROWSKI, M. J.; CONTRERAS-GARCIA, J.; CARDENAS, C.; GONÇALVES, M. B.; MENDIZABAL, F.; PARREIRA, R. L. T. On the recognition of chloride, bromide and nitrate anions by anthracene–squaramide conjugated compounds: a computational perspective. New J. Chem. 2020, 44, 17831–17839. DOI:10.1039/D0NJ03685D

• ORENHA, R. P.; NAGURNIAK, G. R.; COLAÇO, M. C.; PIOTROWSKI, M. J.; BATISTA, K. E. A.; MUÑOZ-CASTRO, A.; SILVA, B. A.; ESTEVES, B. J.; PARREIRA, R. L. T.; CARAMORI, G. F. The simultaneous recognition mechanism of cations and anions using macrocyclic–iodine structures: insights from dispersion-corrected DFT calculations. Phys. Chem. Chem. Phys. 2020, 22, 23795–23803. DOI:10.1039/D0CP04291A

• ORENHA, R. P.; CINTRA, C. H.; PEIXOTO, L. B.; DA SILVA, É. H.; CARAMORI, G. F.; ORTOLAN, A. O.; PIOTROWSKI, M. J.; PARREIRA, R. L. T. The anionic recognition mechanism based on polyol and boronic acid receptors. New J. Chem. 2020, 44, 5564-5571. DOI:10.1039/C9NJ06200A

• AMORIM, A. L.; GUERREIRO, A.; GLITZ, V. A.; COIMBRA, D. F.; BORTOLUZZI, A. J.; CARAMORI, G. F.; BRAGA, A. L.; NEVES, A.; BERNARDES, G. J. L.; PERALTA, R. A. Synthesis, characterization and photoinduced CO-release by manganese(I) complexes. New J. Chem. 2020, 44, 10892–10901. DOI:10.1039/d0nj02260h

• ORENHA, R. P.; SILVA, G. C. G.; BATISTA, A. P. L.; DE OLIVEIRA FILHO, A. G. S.; MORGON, N. H.; DA SILVA, V. B.; FURTADO, S. S. P.; CARAMORI, G. F.; PIOTROWSKI, M. J.; PARREIRA, R. L. T. Tracking the role of trans-ligands in ruthenium–NO bond lability: computational insight. New J. Chem. 2020, 44, 11448–11456. DOI:10.1039/D0NJ01340D

• NAGURNIAK, G. R.; PIOTROWSKI, M. J.; MUÑOZ-CASTRO, A.; CASCALDI, J. B. S.; PARREIRA, R. L. T.; CARAMORI, G. F. What is the driving force behind molecular triangles and their guests? A quantum chemical perspective about host–guest interactions. Phys. Chem. Chem. Phys. 2020, 22, 21066–21075. DOI:10.1039/D0CP01821J

• ALMERINDO, G. I.; BURATTO, S. C.; WANDERLIND, E. H.; NICOLAZI, L. M.; SANGALETTI, P.; MEDEIROS, M.; SCHNEIDER, F. S. S.; CARAMORI, G. F.; PARREIRA, R. L. T.; MICKE, G. A.; FIEDLER, H. D.; NOME, F. Kinetics and adsorption calculations: insights into the MgO-catalyzed detoxification of simulants of organophosphorus biocides. J. Mater. Chem. A 2020, 8, 19011–19021. DOI:10.1039/C9TA14028J

• OLIVEIRA, B. L.; STENTON, B. J.; UNNIKRISHNAN, V. B.; DE ALMEIDA, C. R.; CONDE, J.; NEGRÃO, M.; SCHNEIDER, F. S. S.; CORDEIRO, C.; FERREIRA, M. G.; CARAMORI, G. F.; DOMINGOS, J. B.; FIOR, R.; BERNARDES, G. J. L. Platinum-Triggered Bond-Cleavage of Pentynoyl Amide and N-Propargyl Handles for Drug-Activation. J. Am. Chem. Soc. 2020, 142, 10869–10880. DOI:10.1021/jacs.0c01622 (cover)

• ØSTRØM, I.; ORTOLAN, A. O.; CARAMORI, G. F.; MASCAL, M.; MUÑOZ-CASTRO, A.; PARREIRA, R. L. T. In silico design of cylindrophanes: the role of functional groups in a fluoride selective host. ChemPhysChem 2020, 21, 1989–2005. DOI:10.1002/cphc.202000321

• COIMBRA, D. F.; CINTRA, C. H.; LOURENÇO, L. C. L.; PARREIRA, R. L. T.; ORENHA, R. P.; CARAMORI, G. F. Are DFT methods able to predict reduction potentials of ruthenium nitrosyl complexes accurately? J. Phys. Chem. A 2020, 124, 6186–6192. DOI:10.1021/acs.jpca.0c03718

• SCORSIN, L.; AFFELDT, R. F.; OLIVEIRA, B. S.; SILVEIRA, E. V.; FERRAZ, M. S.; DE SOUZA, F. P. S.; CARAMORI, G. F.; MENGER, F. M.; SOUZA, B. S.; NOME, F. Coordination among bond formation/cleavage in a bifunctional-catalyzed fast amide hydrolysis: evidence for an optimized intramolecular N-protonation event. J. Org. Chem. 2020, 85, 4663–4671. DOI:10.1021/acs.joc.9b03383

• ORENHA, R. P.; MORGON, N. H.; CONTRERAS-GARCÍA, J.; SILVA, G. C. G.; NAGURNIAK, G. R.; PIOTROWSKI, M. J.; CARAMORI, G. F.; MUÑOZ-CASTRO, A.; PARREIRA, R. L. T. How does the acidic milieu interfere in the capability of ruthenium nitrosyl complexes to release nitric oxide? New J. Chem. 2020, 44, 773–779. DOI:10.1039/C9NJ04643G

• COIMBRA, D. F.; ORTOLAN, A. O.; ORENHA, R. P.; DA SILVA, V. B.; PARREIRA, R. L. T.; CARAMORI, G. F. Shedding light on the bonding situation of triangular and square heterometallic clusters: computational insight. New J. Chem. 2020, 44, 5079–5087. DOI:10.1039/C9NJ05968G

• MISTURINI, A.; HEINZELMANN, G.; PARREIRA, R. L. T.; MOLINA, E. F.; CARAMORI, G. F. Probing the potential of ureasil-poly(ethylene oxide) as a glyphosate scavenger in aqueous milieu: force-field parameterization and MD simulations. New J. Chem. 2021, 45, 19831–19841. DOI:10.1039/D1NJ01145F

• ORENHA, R. P.; PEIXOTO, L. B.; CARAMORI, G. F.; PIOTROWSKI, M. J.; DE ARAÚJO BATISTA, K. E.; CONTRERAS-GARCÍA, J.; CARDENAS, C.; MORGON, N. H.; MENDIZABAL, F.; PARREIRA, R. L. T. Designing boron and metal complexes for fluoride recognition: a computational perspective. Phys. Chem. Chem. Phys. 2021, 23, 22768–22778. DOI:10.1039/D1CP02514G

• MOREIRA, F. F.; PORTES, J. A.; BARROS AZEREDO, N. F.; FERNANDES, C.; HORN, A.; SANTIAGO, C. P.; SEGAT, B. B.; CARAMORI, G. F.; MADUREIRA, L. M. P.; CANDELA, D. R. S.; MARQUES, M. M.; RESENDE, J. A. L. C.; DE SOUZA, W.; DAMATTA, R. A.; SEABRA, S. H. Development of new dinuclear Fe(III) coordination compounds with in vitro nanomolar antitrypanosomal activity. Dalton Trans. 2021, 50, 12242–12264. DOI:10.1039/D1DT01048D

• ORENHA, R. P.; CINTRA, C. H.; NATAL, M. L. L.; COLAÇO, M. C.; CARAMORI, G. F.; PIOTROWSKI, M. J.; PARREIRA, R. L. T. Design of supramolecular systems capable of recognizing anions uniquely by aliphatic C-H⋯anion hydrogen bonds: theoretical insights. New J. Chem. 2021, 45, 19584–19592. DOI:10.1039/D1NJ03320D

• PINTO, J. M. O.; LEÃO, A. F.; BAZZO, G. C.; MENDES, C.; MADUREIRA, L. M. P.; CARAMORI, G. F.; PARREIRA, R. L. T.; STULZER, H. K. Supersaturating drug delivery systems containing fixed-dose combination of two antihypertensive drugs: formulation, in vitro evaluation and molecular metadynamics simulations. Eur. J. Pharm. Sci. 2021, 163, 105860. DOI:10.1016/j.ejps.2021.105860

• ORENHA, R. P.; MORGON, N. H.; SILVA, G. C. G.; CARAMORI, G. F.; PARREIRA, R. L. T. The π-donor/acceptor trans effect on NO release in ruthenium nitrosyl complexes: a computational insight. New J. Chem. 2021, 45, 8949–8957. DOI:10.1039/D1NJ00939G

• ORENHA, R. P.; SILVA, V. B.; CARAMORI, G. F.; PIOTROWSKI, M. J.; NAGURNIAK, G. R.; PARREIRA, R. L. T. The design of anion–π interactions and hydrogen bonds for the recognition of chloride, bromide and nitrate anions. Phys. Chem. Chem. Phys. 2021, 23, 11455–11465. DOI:10.1039/D1CP00113B

• ORENHA, R. P.; SILVA, G. C. G.; MORGON, N. H.; CARAMORI, G. F.; PARREIRA, R. L. T. Can the relative positions (cis–trans) of ligands really modulate the coordination of NO in ruthenium nitrosyl complexes? New J. Chem. 2021, 45, 1658–1666. DOI:10.1039/D0NJ05262K

• SILVA, É. H. D.; ORENHA, R. P.; MUÑOZ-CASTRO, A.; CARAMORI, G. F.; COLAÇO, M. C.; SILVA, G. C. G.; PARREIRA, R. L. T. Theoretical study of chloride complexes with hybrid macrocycles. New J. Chem. 2021, 45, 463–470. DOI:10.1039/D0NJ05234E

• FERREIRA, D. F. S.; MOREIRA, M. M.; SILVA, A. S.; MADUREIRA, L. M. P.; BEIRÃO, A. T. M.; MIRANDA, I. R. S.; SILVA, C. A. B.; CARAMORI, G. F.; DEL NERO, J. Analysis of structural, optical, electronic and transport properties in undoped, hydrogenated, doped and rotated pentahexoctite systems. Physica E 2022, 144, 115468. DOI:10.1016/j.physe.2022.115468

• DE MELO, C. E. A.; NICOLETI, C. R.; FERREIRA, M.; DOS SANTOS, M. C.; KREUZ, A.; SCHNEIDER, F. S. S.; OLIBONI, R. S.; CARAMORI, G. F.; MACHADO, V. G. Reverse solvatochromism in a family of probes having 2,6-di-tert-butylphenolate as electron-donor and 4-nitrophenyl as electron-acceptor groups. Dyes Pigments 2022, 203, 110376. DOI:10.1016/j.dyepig.2022.110376

• CARDOSO, A. P.; MADUREIRA, L. M. P.; SEGAT, B. B.; MENEZES, J. N. C.; CARGNELUTTI, R.; CANDELA, D. R. S.; MARIANO, D. L.; PARREIRA, R. L. T.; HORN, A.; SEABRA, S. H.; DAMATTA, R. A.; MOREIRA, F. F.; MOREIRA, R. V.; CARAMORI, G. F.; FERNANDES, C. Development, structural, spectroscopic and in silico investigation of new complexes relevant as anti-toxoplasma metallopharmacs. J. Mol. Struct. 2022, 1265, 133380. DOI:10.1016/j.molstruc.2022.133380

• PARREIRA, R. L. T.; CARAMORI, G. F.; MADUREIRA, L. M. P.; GUAJARDO-MATURANA, R.; RODRÍGUEZ-KESSLER, P. L.; MUÑOZ-CASTRO, A. Analysis of the host–guest complex formation involving bridged hexameric pyridinium–phenyl rings in the HexaCage6+ host in suit[3]ane: insights from dispersion-corrected DFT calculations for a nanometric mechanically interlocked device. J. Nanostruct. Chem. 2022, 12, 1143–1156. DOI:10.1007/s40097-022-00497-y

• SCHNEIDER, F. S. S.; CARAMORI, G. F. Overreact, an in silico lab: Automative quantum chemical microkinetic simulations for complex chemical reactions. J. Comput. Chem. 2023, 44 (3), 209–217. DOI:10.1002/jcc.26861 (Special Issue: 75th Birthday of Gernot Frenking)

• GUAJARDO MATURANA, R.; ORTOLAN, A. O.; RODRÍGUEZ-KESSLER, P. L.; CARAMORI, G. F.; PARREIRA, R. L. T.; MUÑOZ-CASTRO, A. Nature of hydride and halide encapsulation in Ag8 cages: insights from the structure and interaction energy of [Ag8(X){S2P(OiPr)2}6]+ (X = H-, F-, Cl-, Br-, I-) from relativistic DFT calculations. Phys. Chem. Chem. Phys. 2022, 24 (1), 452–458. DOI:10.1039/d1cp04249a

• COLAÇO, M. C.; CARAMORI, G. F.; PARREIRA, R. L. T.; LAALI, K. K. Janusene as a silver ion scavenger: insights from computation. New J. Chem. 2022, 46 (5), 2393–2404. DOI:10.1039/d1nj03833h

• ORENHA, R. P.; CARAMORI, G. F.; PARREIRA, R. L. T.; MUÑOZ-CASTRO, A. The use of molecular electronic structure methods to investigate mechanically interlocked molecules. Phys. Chem. Chem. Phys. 2023, 25 (29), 19409–19421. DOI:10.1039/d3cp02275g

• DOS SANTOS, M. C.; SOUTO, F. T.; NICOLETI, C. R.; COLAÇO, M. C.; CARAMORI, G. F.; MACHADO, V. G. Synthesis and solvatochromism of dipodal and tripodal dyes derived from Brooker’s merocyanine. J. Mol. Liq. 2023, 386, 122476. DOI:10.1016/j.molliq.2023.122476

• ORTOLAN, A. O.; MADUREIRA, L.; RODRÍGUEZ-KESSLER, P. L.; GUAJARDO-MATURANA, R.; OLEA ULLOA, C.; CARAMORI, G. F.; PARREIRA, R. L. T.; MUÑOZ-CASTRO, A. The nature of the central halide encapsulation in bambusuril hosts (BU[6]): structural and interaction energy insights in BU[6]·X- (X = Cl, Br, I) from relativistic DFT calculations. Inorg. Chim. Acta 2023, 555, 121596. DOI:10.1016/j.ica.2023.121596

• PAQUI, M. S. S.; GLITZ, V. A.; DURIGON, D. C.; AMORIM, A. L.; CARAMORI, G. F.; PARREIRA, R. L. T.; BORTOLUZZI, A. J.; XAVIER, F. R.; PERALTA, R. A. Spectroscopical and molecular studies of four manganese(I) photoCORMs with bioinspired ligands containing non-coordinated phenol groups. Molecules 2023, 28 (8), 3439. DOI:10.3390/molecules28083439

• MADUREIRA, L.; CARAMORI, G. F.; RADTKE, C.; DORIA, L.; SEGALA, M. Interaction modification of transition metal dichalcogenide layers by halogenation. J. Phys. Chem. C 2023, 127 (10), 5134–5144. DOI:10.1021/acs.jpcc.2c08371

• ORENHA, R. P.; BORGES, A.; DE OLIVEIRA ANDRADE, A. L.; FERREIRA, S. E.; FURTADO, S. S. P.; GLITZ, V. A.; CARAMORI, G. F.; PARREIRA, R. L. T. Cation recognition controlled by protonation or chemical reduction: a computational study. Phys. Chem. Chem. Phys. 2023, 25, 15518–15530. DOI:10.1039/d3cp01175e

• ORENHA, R. P.; FURTADO, S. S. P.; MUÑOZ-CASTRO, A.; PIOTROWSKI, M. J.; CARAMORI, G. F.; PARREIRA, R. L. T. Tuning mechanically interlocked molecules to recognize anions and cations: a computational study. Chem. Eur. J. 2023, 29 (41), e202203905. DOI:10.1002/chem.202203905

• ORENHA, R. P.; FURTADO, S. S. P.; CARAMORI, G. F.; PIOTROWSKI, M. J.; MUÑOZ-CASTRO, A.; PARREIRA, R. L. T. Anion recognition using enhanced halogen bonding through intramolecular hydrogen bonds: a computational insight. New J. Chem. 2023, 47 (9), 4439–4447. DOI:10.1039/d2nj05969j

• MADUREIRA, L. M. P.; DIAS, L. G.; PARREIRA, R. L. T.; CARAMORI, G. F. Shedding light on the physical nature of ion pair interactions involving carba-closo-dodecaborate anions: insights from computation. Phys. Chem. Chem. Phys. 2023, 25, 5710–5718. DOI:10.1039/d2cp04489g

• SOUZA, F. P. S.; HEINZELMANN, G.; CARAMORI, G. F. Investigating the solvent effects on binding affinity of PAHs–ExBox4+ complexes: an alchemical approach. J. Phys. Chem. B 2023, 127 (1), 249–260. DOI:10.1021/acs.jpcb.2c06271

• ORENHA, R. P.; RAMOS, S. B.; NATAL, M. L. L.; GOMES, M. H. A.; MUÑOZ-CASTRO, A.; MADUREIRA, L. M. P.; CARAMORI, G. F.; PIOTROWSKI, M. J.; PARREIRA, R. L. T. Rational design of promising candidates for photoactive layer in polymer solar cells: insights from computation. J. Phys. Org. Chem. 2023, 36, e4586. DOI:10.1002/poc.4586

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2024 - 2026

• SILVA LIMA, A. R.; RODRIGUES, G. C.; REZENDE RODRIGUES, A. C.; VANONI, C. R.; MICKE, G. A.; CARAMORI, G. F.; AFFELDT, R. F.; NAGURNIAK, G. R.; JOST, C. L. First report on the electrooxidation of vinpocetine using a modification free sensing platform: application to pharmaceutical formulations. Anal. Methods 2024, 16 (24), 4002–4009. DOI:10.1039/d4ay00598h

• SCHMITZ, G. S.; SANTANA, E. R.; BAUMGARTEN, L. G.; WINIARSKI, J. P.; COLAÇO, M. C.; CARAMORI, G. F.; SPINELLI, A.; VIEIRA, I. C. A simple and reliable electrochemical method employing an unmodified boron-doped diamond electrode for the determination of triclocarban. Electrochim. Acta 2024, 486, 144093. DOI:10.1016/j.electacta.2024.144093

• DURIGON, D. C.; GLITZ, V. A.; PIMENTA, B. F.; GUEDES, A. M. V.; SILVA, J. V. O.; BELLA CRUZ, C. C.; ANDRADE, L. M.; PEREIRA-MAIA, E. C.; MIKCHA, J. M. G.; BELLA CRUZ, A.; XAVIER, F. R.; TERENZI, H. F.; PONETI, G.; RIBEIRO, R. R.; NORDLANDER, E.; CARAMORI, G. F.; BORTOLUZZI, A. J.; PERALTA, R. A. The influence of thioether-substituted ligands in dicopper(II) complexes: enhancing oxidation and biological activities. J. Inorg. Biochem. 2024, 256, 112573. DOI:10.1016/j.jinorgbio.2024.112573

• COLAÇO, M. C.; GLITZ, V. A.; JACOBS, A. K.; PORT, V. C.; CARAMORI, G. F. Supramolecular chemistry: exploring the use of electronic structure, molecular dynamics, and machine learning approaches. Eur. J. Org. Chem. 2024, e202400367. DOI:10.1002/ejoc.202400367 (Review)

• DE SOUSA, C. S.; DE OLIVEIRA JUNIOR, J. A.; DOS SANTOS NETO, A. G.; FERREIRA SANTOS, A. C.; CARAMORI, G. F.; GOULART SANTANA, A. E.; NAGURNIAK, G. R.; JOST, C. L. Unlocking the electrochemical signature of naringenin: implications for screening in pharmaceutical formulations. Microchem. J. 2024, 203, 110896. DOI:10.1016/j.microc.2024.110896

• MUÑOZ ZUÑIGA, C.; PORT, V. C.; OLEA ULLOA, C.; RODRÍGUEZ-KESSLER, P. L.; PARREIRA, R. L. T.; CARAMORI, G. F.; MUÑOZ-CASTRO, A. Anion encapsulation with micromolar affinity on [Pd2L4]4+ receptor cage: nature of anion–receptor interaction and 1H NMR parameters from dispersion-corrected DFT calculations. J. Phys. Chem. C 2024, 128, 14017–14024. DOI:10.1021/acs.jpcc.4c02692

• SÁ, M. M.; MORO, P. A. M.; RUSSO, T. V. C.; PORT, V. C.; CARAMORI, G. F. Mild and stereoselective synthesis of (1E,3E)-dienes through silver(I)-catalyzed β-hydride migration from allylic α-diazo esters. Synthesis 2024, 56 (24), 3741–3751. DOI:10.1055/a-2369-3961

• GLITZ, V.; CARDOSO, R. F.; CARAMORI, G. F.; LACERDA, L. H. S. From NO to NTe: in silico study of ruthenium compounds containing chalcogenonitrosyl ligands. ACS Omega 2025, 10, 59447–59457. DOI:10.1021/acsomega.5c08990

• GLITZ, V.; PORT, V. C.; NORDLANDER, E.; PERALTA, R. A.; CARAMORI, G. F. Choose your level wisely: assessing density functionals and dispersion corrections for metal carbonyl compounds. J. Comput. Chem. 2025, 46 (27), e70245. DOI:10.1002/jcc.70245

• ORENHA, R. P.; ANDRADE, A. L. O.; ROCHA, R. G.; SANTOS, T. F.; PIOTROWSKI, M. J.; CARAMORI, G. F.; PARREIRA, R. L. T. Ionic recognition controlled by conformational change: a DFT investigation. ACS Omega 2025, 10 (16), 16114–16122. DOI:10.1021/acsomega.4c09597

• GLITZ, V.; DURIGON, D. C.; AMORIM, A. L.; RICKEN, Y. S.; BORTOLUZZI, A. J.; BRAGA, A. L.; NORDLANDER, E.; CARAMORI, G. F.; PERALTA, R. A. Taming a silent killer: uncovering the role of excited states and uncoordinated selenium moieties in the CO photorelease mechanism of manganese(I) carbonyl compounds. Inorg. Chem. Front. 2025, 12, 4677–4690. DOI:10.1039/d5qi00162e

• DIOGO, G. M.; MORO, P. A. M.; PORT, V. C.; JACOBS, A. K.; CARAMORI, G. F.; SÁ, M. M. Regiodivergent synthesis of α- and β-acyloxy acrylates through catalyst-driven migrations from α-diazo-β-acyloxy esters. Chem. Asian J. 2025, 20, e202401745. DOI:10.1002/asia.202401745

• ORENHA, R. P.; MUÑOZ-CASTRO, A.; PIOTROWSKI, M. J.; CARAMORI, G. F.; ROCHA, R. G.; PARREIRA, R. L. T. Improved skill of rotaxanes to recognize cations: a theoretical perspective. ACS Phys. Chem. Au 2025, 5, 183–194. DOI:10.1021/acsphyschemau.4c00090

• VANONI, C. R.; GOULARTE, R. B.; SILVA LIMA, A. R.; GUEDES, N. B.; SCHEIDE, M. R.; BAZZO, G. C.; PARREIRA, R. L. T.; CARAMORI, G. F.; NAGURNIAK, G. R.; ROSSO DOTTO, M. E.; STULZER, H. K.; JOST, C. L. An alumina-modified glassy carbon electrode: a robust platform for accurate nimodipine detection in pharmaceutical applications. Anal. Methods 2025, 17, 2203–2213. DOI:10.1039/d4ay01979b

• CARDOSO, R. F.; GLITZ, V. A.; PARREIRA, R. L. T.; CARAMORI, G. F.; LACERDA, L. H. S. The bonding situations in ruthenium chalcogenonitrosyl compounds: a physical reasoning. Dalton Trans. 2025, 54, 337–345. DOI:10.1039/d4dt02680b

• AMORIM, F. J.; CARAMORI, G. F. Exploring the capability of mechanically interlocked molecules in anion recognition: a computational insight. ACS Phys. Chem. Au 2025, 5, 101–111. DOI:10.1021/acsphyschemau.4c00089

• DA SILVA, S.; MATSUSHITA, R.; CARAMORI, G. F. From atoms to ions: power-law scaling in the periodic table of highly charged ions. J. Stat. Mech.: Theory Exp. 2026, 3, 023204. DOI:10.1088/1742-5468/ae3a6b

• JORGE, H. B.; GLITZ, V.; DURIGON, D. C.; PARREIRA, R. L. T.; MARTÍNEZ, J. M. L.; ALGARRA, M.; BORTOLUZZI, A. J.; CASTELLÓN, E. R.; CARAMORI, G. F.; PERALTA, R. A. CO-photorelease studies: effect of different thioether moieties on tricarbonyl manganese(I) compounds. Inorg. Chim. Acta 2026, 597, 123170. DOI:10.1016/j.ica.2026.123170

• BEZ, R. F.; FUSINATO, L. I.; GLITZ, V.; MARINO, F. L.; MAGRIN, C. P.; MACHADO, R. A. F.; MICKE, G. A.; PARREIRA, R. L. T.; CARAMORI, G. F.; PERREAULT, F.; GEROLA, A. P. Tuning the structure and photocatalytic performance of tri-s-triazine-based polyimides through temperature-controlled imidization. J. Mater. Chem. A 2026, xx, xxx–xxxx. DOI:10.1039/d5ta10278b

• AMORIM, F. J.; PAGLIARINI, F. R. F.; PARREIRA, R. L. T.; CARAMORI, G. F. Shedding light on the capabilities of heteroditopic mechanically interlocked molecules in ion-pair sensing. J. Phys. Chem. A 2026, 130 (7), 1501–1513. DOI:10.1021/acs.jpca.5c08037

• SILVA, R. S. M.; BUCALON, D. H.; MELLO, L. S.; MARTINS, F. T.; DE OLIVEIRA, M. F.; NAGURNIAK, G. R.; PARREIRA, R. L. T.; GLITZ, V. A.; CARAMORI, G. F.; DOCKAL, E. R.; DA CRUZ-JÚNIOR, J. W. Theoretical, structural, spectroscopic and catalytic properties of dinuclear copper(II) salen-type complexes. J. Mol. Struct. 2026, 1351, 144363. DOI:10.1016/j.molstruc.2025.144363