Advanced search
Start date
Betweenand

The use of quantum-mechanical methods to study the bonds and chemical interactions in self-organizing systems with applications in catalysis, medicinal chemistry, electrochromism, energy storage and conversion

Abstract

This research project aims to use theoretical methods to study the structure, weak interactions, reactivity, physical properties and nature of chemical bonds in molecules, complexes, supramolecular systems and self-organized nanostructures. Two important classes of compounds are considered: 1) supramolecular chemistry of pyrazole complexes; 2) natural compounds and metal oxides for energy conversion and storage and/or that can also show electrochromic proprierties. The research project can be developed with an inter and multidisciplinary character, with collaborations that could result in theoretical/experimental works. In order to understand the processes involved in new materials with properties suitable for use in catalysis, medicine, electrochromism, and energy storage and conversion (microbatteries lithium), should be considered the effects due to charge transport, as well as electronic transfer, morphology, interfaces, electronic structure, chemical bonds and interactions responsible for self-organization of materials. For this purpose will be employed ab initio and DFT methods in conjunction with effective core potentials for transition metals. Among the techniques to be used include the following methods: NBO (Natural Bond Orbitals), AIM (Atoms in Molecules), ELF (Electron Localization function), EDA (Energy Decomposition Analysis), CDA (Charge Decomposition Analysis), HOMA (Harmonic Oscillator Model of Aromaticity), NICS (Nucleus Independent Chemical Shift), NRT (Natural Resonance Theory), SAPT (Symmetry-Adapted Perturbation Theory), among others. (AU)

Articles published in Agência FAPESP Newsletter about the research grant:
Articles published in other media outlets (0 total):
More itemsLess items
VEICULO: TITULO (DATA)
VEICULO: TITULO (DATA)

Scientific publications (52)
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
ORENHA, RENATO PEREIRA; PEIXOTO, LETICIA BERMUDES; CARAMORI, GIOVANNI FINOTO; PIOTROWSKI, MAURICIO JEOMAR; DE ARAUJO BATISTA, KRYS ELLY; CONTRERAS-GARCIA, JULIA; CARDENAS, CARLOS; MORGON, NELSON HENRIQUE; MENDIZABAL, FERNANDO; TAME PARREIRA, RENATO LUIS. Designing boron and metal complexes for fluoride recognition: a computational perspective. Physical Chemistry Chemical Physics, v. 23, n. 39, p. 22768-22778, . (13/08293-7, 17/24856-2, 11/07623-8)
ORENHA, RENATO PEREIRA; NAGURNIAK, GLAUCIO REGIS; COLACO, MATHEUS CACHOEIRA; CARAMORI, GIOVANNI FINOTO; PIOTROWSKI, MAURICIO JEOMAR; DE ARAUJO BATISTA, KRYS ELLY; MUNOZ-CASTRO, ALVARO; DE ALMEIDA SILVA, BRENO; ESTEVES, BENJAMIM JOSE; PARREIRA, RENATO LUIS TAME. The simultaneous recognition mechanism of cations and anions using macrocyclic-iodine structures: insights from dispersion-corrected DFT calculations. Physical Chemistry Chemical Physics, v. 22, n. 41, p. 23795-23803, . (11/07623-8, 17/24856-2)
PIOTROWSKI, MAURICIO J.; ORENHA, RENATO P.; PARREIRA, RENATO L. T.; GUEDES-SOBRINHO, DIEGO. Assessment of the van der Waals, Hubbard U parameter and spin-orbit coupling corrections on the 2D/3D structures from metal gold congeners clusters. Journal of Computational Chemistry, v. 43, n. 4, . (17/24856-2, 11/07623-8)
ORENHA, RENATO PEREIRA; SILVA, GRAZIELE CAPPATO GUERRA; MORGON, NELSON HENRIQUE; CARAMORI, GIOVANNI FINOTO; PARREIRA, RENATO LUIS TAME. Can the relative positions (cis-trans) of ligands really modulate the coordination of NO in ruthenium nitrosyl complexes?. NEW JOURNAL OF CHEMISTRY, v. 45, n. 3, p. 1658-1666, . (13/08293-7, 19/00543-0, 11/07623-8, 15/22338-9, 17/24856-2)
COIMBRA, DANIEL F.; CINTRA, CLAUDIA H.; LOURENCO, LUIZ C. L.; PARREIRA, RENATO L. T.; ORENHA, RENATO P.; CARAMORI, GIOVANNI F.. Are DFT Methods Able to Predict Reduction Potentials of Ruthenium Nitrosyl Complexes Accurately?. Journal of Physical Chemistry A, v. 124, n. 30, p. 6186-6192, . (11/07623-8, 17/24856-2)
MISTURINI, ALECHANIA; HEINZELMANN, GERMANO; PARREIRA, RENATO L. T.; MOLINA, EDUARDO F.; CARAMORI, GIOVANNI F.. Probing the potential of ureasil-poly(ethylene oxide) as a glyphosate scavenger in aqueous milieu: force-field parameterization and MD simulations. NEW JOURNAL OF CHEMISTRY, v. 45, n. 42, . (11/07623-8)
NERES, NAYARA B. R.; MONTAGNINI, DANIEL; FERREIRA, DANIELE S.; PARREIRA, RENATO L. T.; ORENHA, RENATO P.; LIMA, THAIS C.; MOLINA, EDUARDO F.; CUNHA, WILSON R.; SILVA, MARCIO L. A.; ESPERANDIM, VIVIANE R.. In Vivo and in Silico Trypanocidal Activity Evaluation of (-)-Cubebin Encapsulated in PLGA Microspheres as Potential Treatment in Acute Phase. CHEMISTRY & BIODIVERSITY, v. 18, n. 6, . (17/24856-2, 13/04880-5, 10/17378-8, 09/05049-2, 11/05952-4, 11/07623-8)
CARAMORI, GIOVANNI F.; OSTROM, INA; ORTOLAN, ALEXANDRE O.; NAGURNIAK, GLAUCIO R.; BESEN, VITOR M.; MUNOZ-CASTRO, ALVARO; ORENHA, RENATO P.; PARREIRA, RENATO L. T.; GALEMBECK, SERGIO E.. The usefulness of energy decomposition schemes to rationalize host-guest interactions. DALTON TRANSACTIONS, v. 49, n. 48, p. 17457-17471, . (17/04856-8, 17/24856-2, 11/07623-8)
ORENHA, RENATO PEREIRA; MORGON, NELSON HENRIQUE; SILVA, GRAZIELE CAPPATO GUERRA; CARAMORI, GIOVANNI FINOTO; PARREIRA, RENATO LUIS TAME. The pi-donor/acceptor trans effect on NO release in ruthenium nitrosyl complexes: a computational insight. NEW JOURNAL OF CHEMISTRY, v. 45, n. 20, . (11/07623-8, 17/24856-2, 19/00543-0, 13/08293-7, 15/22338-9)
MISTURINI, ALECHANIA; ORTOLAN, ALEXANDRE O.; CARAMORI, GIOVANNI F.; CINTRA, CLAUDIA H.; PARREIRA, RENATO L. T.. Tracking the absence of anion-pi interactions in modified [2(3)](1,3,5)cyclophanes: insights from computation. NEW JOURNAL OF CHEMISTRY, v. 43, n. 33, p. 13271-13281, . (11/07623-8)
NAGURNIAK, GLAUCIO R.; PIOTROWSKI, MAURICIO J.; MUNOZ-CASTRO, ALVARO; CASCALDI, JOAO B. S.; PARREIRA, RENATO L. T.; CARAMORI, GIOVANNI F.. What is the driving force behind molecular triangles and their guests? A quantum chemical perspective about host-guest interactions. Physical Chemistry Chemical Physics, v. 22, n. 34, p. 19213-19222, . (11/07623-8)
NAGURNIAK, GLAUCIO R.; CARAMORI, GIOVANNI F.; MUNOZ-CASTRO, ALVARO; PARREIRA, RENATO L. T.; DA SILVA, EDER H.. The ability of Ex(2)Box(4+) to interact with guests containing -electron-rich and -electron-poor moieties. International Journal of Quantum Chemistry, v. 118, n. 15, . (11/07623-8)
ORTOLAN, ALEXANDRE O.; OESTROM, INA; CARAMORI, GIOVANNI F.; PARREIRA, RENATO L. T.; MUNOZ-CASTRO, ALVARO; BICKELHAUPT, F. MATTHIAS. Anion Recognition by Organometallic Calixarenes: Analysis from Relativistic DFT Calculations. Organometallics, v. 37, n. 13, p. 2167-2176, . (11/07623-8)
PIOTROWSKI, MAURICIO J.; NAGURNIAK, GLAUCIO R.; DA SILVA, EDER H.; PARREIRA, RENATO L. T.. Bare versus protected tetrairidium clusters by density functional theory. Physical Chemistry Chemical Physics, v. 20, n. 46, p. 29480-29492, . (11/07623-8, 17/04138-8)
MUCELINI, JOHNATAN; OSTROM, INA; ORTOLAN, ALEXANDRE O.; ANDRIANI, KARLA F.; CARAMORI, GIOVANNI F.; PARREIRA, RENATO L. T.; LAALI, KENNETH K.. Understanding the interplay between pi-pi and cation-pi interactions in [janusene-Ag](+) host-guest systems: a computational approach. DALTON TRANSACTIONS, v. 48, n. 35, p. 13281-13292, . (11/07623-8)
LIMA, THAIS C.; MAGALHAES, LIZANDRA G.; PAULA, LUCAS A. DE L.; CUNHA, WILSON R.; JANUARIO, ANA H.; PAULETTI, PATRICIA M.; BASTOS, JAIRO K.; DOS SANTOS, FRANSERGIO F.; FORIM, MOACIR R.; LAURENTIZ, ROSANGELA S.; et al. Evaluation of lignan-loaded poly(epsilon-caprolactone) nanoparticles: synthesis, characterization, in vivo and in silico schistosomicidal activity. NATURAL PRODUCT RESEARCH, . (09/15207-4, 10/17378-8, 18/25010-2, 11/07623-8, 11/05952-4)
PARREIRA, RENATO L. T.; NASSAR, EDUARDO J.; DA SILVA, EDER H.; ROCHA, LUCAS A.; BERGAMO, PEDRO A. DE S.; FERREIRA, CAMILA M. A.; KAR, TAPAS; FONSECA, DAVID E. P.; COIMBRA, DANIEL F.; CARAMORI, GIOVANNI F.. Electronic properties and metal-ligand bonding situation in Eu(III) complexes containing tris(pyrazolyl)borate and phenantroline ligands. Journal of Luminescence, v. 182, p. 137-145, . (11/07623-8)
SCHNEIDER, FELIPE S. S.; CARAMORI, GIOVANNI FINOTO; PARREIRA, RENATO L. T.; LIPPOLIS, VITO; ARCA, MASSIMILIANO; CIANCALEONI, GIANLUCA. Bond Analysis in Dihalogen-Halide and Dihalogen-Dimethylchalcogenide Systems. European Journal of Inorganic Chemistry, n. 8, p. 1007-1015, . (11/07623-8)
KAR, TAPAS; ADHIKARI, UPENDRA; SCHEINER, STEVE; ROY, AJIT K.; PARREIRA, RENATO L. T.; BERGAMO, PEDRO A. DE S.; CARAMORI, GIOVANNI F.; SCHNEIDER, FELIPE S. S.. Solvation Enhances the Distinction between Carboxylated Armchair and Zigzag Single-Wall Carbon Nanotubes (SWNT-COOH). Journal of Physical Chemistry C, v. 121, n. 17, p. 9516-9527, . (11/07623-8)
CARAMORI, GIOVANNI F.; ORTOLAN, ALEXANDRE O.; PARREIRA, RENATO L. T.; DA SILVA, EDER H.. Ruthenium nitrosyl complexes containing pyridine-functionalized carbenes - A theoretical insight. JOURNAL OF ORGANOMETALLIC CHEMISTRY, v. 799-800, p. 54-60, . (11/07623-8)
ORTOLAN, ALEXANDRE O.; CARAMORI, GIOVANNI F.; PARREIRA, RENATO L. T.; MUNOZ-CASTRO, ALVARO. Helicenes as Molecular Tweezers in the Formation of Cation- Complexes. Bonding and Circular Dichroism Properties from Relativistic DFT Calculations. ChemPhysChem, v. 19, n. 18, p. 2321-2330, . (11/07623-8)
MEDEIROS, TALITA C. T.; DIAS, HERBERT J.; SILVA, ELIANE O.; FUKUI, MURILO J.; SOARES, ANA CAROLINA F.; KAR, TAPAS; HELENO, VLADIMIR C. G.; DONATE, PAULO M.; PARREIRA, RENATO L. T.; CROTTI, ANTONIO E. M.. Detailed H-1 and C-13 NMR Spectral Data Assignment for Two Dihydrobenzofuran Neolignans. Journal of the Brazilian Chemical Society, v. 27, n. 1, p. 136-143, . (13/20094-0, 11/07623-8, 09/12202-1)
LIMA, THAIS C.; LUCARINI, RODRIGO; VOLPE, ANGELICA C.; DE ANDRADE, CAROLINA Q. J.; SOUZA, ALICE M. P.; PAULETTI, PATRICIA M.; JANUARIO, ANA H.; SIMARO, GUILHERME V.; BASTOS, JAIRO K.; CUNHA, WILSON R.; et al. In vivo and in silico anti-inflammatory mechanism of action of the semisynthetic (-)-cubebin derivatives (-)-hinokinin and (-)-O-benzylcubebin. Bioorganic & Medicinal Chemistry Letters, v. 27, n. 2, p. 176-179, . (11/07623-8)
SEGALA, MAXIMILIANO; SCHNEIDER, FELIPE S. S.; CARAMORI, GIOVANNI F.; PARREIRA, RENATO L. T.. Evaluation of Electron Donation as a Mechanism for the Stabilisation of Chalcogenate-Protected Gold Nanoclusters. ChemPhysChem, v. 17, n. 19, p. 3102-3111, . (11/07623-8)
ORTOLAN, ALEXANDRE O.; CARAMORI, GIOVANNI F.; GARCIA, LEONE C.; PARREIRA, RENATO L. T.; BENTO, MARIANA V. B.. Metal-ligand bonding situation in ruthenophanes containing ij-xylylene-linked bis(NHC)cyclophane ligands. JOURNAL OF ORGANOMETALLIC CHEMISTRY, v. 830, p. 100-108, . (11/07623-8)
TALITA C. T. MEDEIROS; HERBERT J. DIAS; ELIANE O. SILVA; MURILO J. FUKUI; ANA CAROLINA F. SOARES; TAPAS KAR; VLADIMIR C. G. HELENO; PAULO M. DONATE; RENATO L. T. PARREIRA; ANTÔNIO E. M. CROTTI. Detailed 1H and 13C NMR Spectral Data Assignment for Two Dihydrobenzofuran Neolignans. Journal of the Brazilian Chemical Society, v. 27, n. 1, p. 136-143, . (09/12202-1, 13/20094-0, 11/07623-8)
ORTOLAN, ALEXANDRE O.; OSTROM, INA; CARAMORI, GIOVANNI F.; PARREIRA, RENATO L. T.; DA SILVA, EDER H.; BICKELHAUPT, F. MATTHIAS. Tuning Heterocalixarenes to Improve Their Anion Recognition: A Computational Approach. Journal of Physical Chemistry A, v. 122, n. 12, p. 3328-3336, . (11/07623-8)
SOARES, ANA C. F.; CABRAL, MIRELA M. W.; MARTINS, CARLOS H. G.; FERREIRA, ALEXSANDRO E.; BERGAMO, PEDRO A. S.; OMOSA, LEONIDA K.; MIDIWO, JACOB O.; PARREIRA, RENATO L. T.; HELENO, VLADIMIR C. G.. Study of Anti-Tuberculosis Activity Behaviour of Natural Kaurane and Trachylobane Diterpenes Compared with Structural Properties Obtained by Theoretical Calculations. NATURAL PRODUCT COMMUNICATIONS, v. 12, n. 5, p. 763-769, . (11/07623-8, 09/09491-1)
GARCIA, LEONE C.; CARAMORI, GIOVANNI F.; BERGAMO, PEDRO A. S.; PARREIRA, RENATO L. T.. Transport properties of ruthenophanes - A theoretical insight. Chemical Physics, v. 478, n. SI, p. 23-33, . (11/07623-8)
NAGURNIAK, GLAUCIO R.; CARAMORI, GIOVANNI F.; PARREIRA, RENATO L. T.; BERGAMO, PEDRO A. S.; FRENKING, GERNOT; MUNOZ-CASTRO, ALVARO. Shedding Light on the Nature of Host-Guest Interactions in PAHs-ExBox(4+) Complexes. Journal of Physical Chemistry C, v. 120, n. 28, p. 15480-15487, . (11/07623-8)
PELEGRINI, MARINA; PARREIRA, RENATO L. T.; FERRAO, LUIZ F. A.; CARAMORI, GIOVANNI F.; ORTOLAN, ALEXANDRE O.; DA SILVA, EDER H.; ROBERTO-NETO, ORLANDO; ROCCO, JOSE A. F. F.; MACHADO, FRANCISCO B. C.. Hydrazine decomposition on a small platinum cluster: the role of N2H5 intermediate. THEORETICAL CHEMISTRY ACCOUNTS, v. 135, n. 3, . (12/50666-2, 11/07623-8, 14/24155-6)
SCHNEIDER, FELIPE S. S.; SEGALA, MAXIMILIANO; CARAMORI, GIOVANNI F.; DA SILVA, EDER HENRIQUE; PARREIRA, RENATO L. T.; SCHREKKER, HENRI S.; VAN LEEUWEN, PIET W. N. M.. How Do Secondary Phosphine Oxides Interact with Silver Nanoclusters? Insights from Computation. Journal of Physical Chemistry C, v. 122, n. 37, p. 21449-21461, . (11/07623-8)
OSTROM, INA; ORTOLAN, ALEXANDRE O.; SCHNEIDER, FELIPE S. S.; CARAMORI, GIOVANNI F.; PARREIRA, RENATO L. T.. Quest for Insight into Ultrashort C-H center dot center dot center dot pi Proximities in Molecular ``Iron Maidens{''}. Journal of Organic Chemistry, v. 83, n. 9, p. 5114-5122, . (11/07623-8)
ORTOLAN, ALEXANDRE O.; CARAMORI, GIOVANNI F.; MATTHIAS BICKELHAUPT, F.; PARREIRA, RENATO L. T.; MUNOZ-CASTRO, ALVARO; KAR, TAPAS. How the electron-deficient cavity of heterocalixarenes recognizes anions: insights from computation. Physical Chemistry Chemical Physics, v. 19, n. 36, p. 24696-24705, . (11/07623-8)
DA COSTA, RICARDO M.; BASTOS, JAIRO K.; COSTA, MARIA C. A.; FERREIRA, MARCIA M. C.; MIZUNO, CASSIA S.; CARAMORI, GIOVANNI F.; NAGURNIAK, GLAUCIO R.; SIMAO, MARILIA R.; DOS SANTOS, RAQUEL A.; VENEZIANI, RODRIGO C. S.; et al. In vitro cytotoxicity and structure-activity relationship approaches of ent-kaurenoic acid derivatives against human breast carcinoma cell line. Phytochemistry, v. 156, p. 214-223, . (11/13630-7, 11/07623-8, 07/54762-8, 11/23028-2)
NAGURNIAK, GLAUCIO REGIS; TEIXEIRA PERACA, CARINA DE SOUZA; ORENHA, RENATO PEREIRA; TAME PARREIRA, RENATO LUIS; PIOTROWSKI, MAURICIO JEOMAR. Double-bond elucidation for arsagermene with a tricoordinate germanium center: a theoretical survey. NEW JOURNAL OF CHEMISTRY, v. 43, n. 39, p. 15681-15690, . (11/07623-8, 17/04138-8)
DUARTE LOPEZ, ALFREDO HENRIQUE; CARAMORI, GIOVANNI FINOTO; COIMBRA, DANIEL FERNANDO; TAME PARREIRA, RENATO LUIS; DA SILVA, EDER HENRIQUE. The Two Faces of Hydrogen-Bond Strength on Triple AAA-DDD Arrays. ChemPhysChem, v. 14, n. 17, p. 3994-4001, . (11/07623-8, 12/22440-0)
ORENHA, RENATO PEREIRA; DA SILVA, VANESSA BORGES; CARAMORI, GIOVANNI FINOTO; PIOTROWSKI, MAURICIO JEOMAR; NAGURNIAK, GLAUCIO REGIS; PARREIRA, RENATO LUIS TAME. The design of anion-pi interactions and hydrogen bonds for the recognition of chloride, bromide and nitrate anions. Physical Chemistry Chemical Physics, v. 23, n. 19, p. 11455-11465, . (11/07623-8, 19/19175-1, 17/24856-2)
SILVA, EDER HENRIQUE DA; ORENHA, RENATO PEREIRA; MUNOZ-CASTRO, ALVARO; CARAMORI, GIOVANNI FINOTO; COLACO, MATHEUS CACHOEIRA; SILVA, GRAZIELE CAPATTO GUERRA; PARREIRA, RENATO LUIS TAME. Theoretical study of chloride complexes with hybrid macrocycles. NEW JOURNAL OF CHEMISTRY, v. 45, n. 1, p. 463-470, . (19/00543-0, 17/24856-2, 11/07623-8)
ORENHA, RENATO PEREIRA; CINTRA, CLAUDIA HABER; LUCAS NATAL, MARIA LAURA; COLACO, MATHEUS CACHOEIRA; CARAMORI, GIOVANNI FINOTO; PIOTROWSKI, MAURICIO JEOMAR; TAME PARREIRA, RENATO LUIS. Design of supramolecular systems capable of recognizing anions uniquely by aliphatic C-HMIDLINE HORIZONTAL ELLIPSISanion hydrogen bonds: theoretical insights. NEW JOURNAL OF CHEMISTRY, v. 45, n. 41, . (17/24856-2, 11/07623-8)
ALMEIDA, CAROLANE M.; DE CARVALHO, JOAO G. M.; FUJIMORI, MAHMI; FRANCA, EDUARDO L.; HONORIO-FRANCA, ADENILDA C.; PARREIRA, RENATO L. T.; ORENHA, RENATO P.; GATTO, CLAUDIA C.. Structural investigation of group 10 metal complexes with thiosemicarbazone: crystal structure, mass spectrometry, Hirshfeld surface and in vitro antitumor activity. STRUCTURAL CHEMISTRY, v. 31, n. 5, . (17/24856-2, 11/07623-8)
ORENHA, RENATO PEREIRA; GUERRA SILVA, GRAZIELE CAPPATO; DE LIMA BATISTA, ANA PAULA; SAMPAIO DE OLIVEIRA FILHO, ANTONIO GUSTAVO; MORGON, NELSON HENRIQUE; DA SILVA, VANESSA BORGES; PEREIRA FURTADO, SAULO SAMUEL; CARAMORI, GIOVANNI FINOTO; PIOTROWSKI, MAURICIO JEOMAR; TAME PARREIRA, RENATO LUIS. Tracking the role oftrans-ligands in ruthenium-NO bond lability: computational insight. NEW JOURNAL OF CHEMISTRY, v. 44, n. 27, p. 11448-11456, . (11/07623-8, 17/24856-2, 19/00543-0, 15/11714-0, 13/08293-7, 17/18238-4)
ORENHA, RENATO PEREIRA; MORGON, NELSON HENRIQUE; CONTRERAS-GARCIA, JULIA; SILVA, GRAZIELE CAPPATO GUERRA; NAGURNIAK, GLAUCIO REGIS; PIOTROWSKI, MAURICIO JEOMAR; CARAMORI, GIOVANNI FINOTO; MUNOZ-CASTRO, ALVARO; PARREIRA, RENATO LUIS TAME. How does the acidic milieu interfere in the capability of ruthenium nitrosyl complexes to release nitric oxide?. NEW JOURNAL OF CHEMISTRY, v. 44, n. 3, p. 773-779, . (11/07623-8, 19/00543-0, 17/24856-2, 13/08293-7)
VIEIRA, TATIANA M.; ORENHA, RENATO P.; CREVELIN, EDUARDO J.; FURTADO, SAULO S. P.; VESSECCHI, RICARDO; PARREIRA, RENATO L. T.; CROTTI, ANTONIO E. M.. Electrospray ionization tandem mass spectrometry of monoketone curcuminoids. RAPID COMMUNICATIONS IN MASS SPECTROMETRY, . (11/07623-8, 17/24856-2, 16/19272-9)
DE AMORIM, V, RAIRISSON; BATISTA, KRYS E. A.; NAGURNIAK, GLAUCIO R.; ORENHA, RENATO P.; PARREIRA, RENATO L. T.; PIOTROWSKI, MAURICIO J.. CO, NO, and SO adsorption on Ni nanoclusters: a DFT investigation. DALTON TRANSACTIONS, v. 49, n. 19, p. 6407-6417, . (11/07623-8, 17/24856-2)
GALEMBECK, SERGIO E.; ORENHA, RENATO P.; MADEIRA, RAFAEL M.; PEIXOTO, LETICIA B.; PARREIRA, RENATO L. T.. Through-Bond and Through-Space Interactions in [2,2]Cyclophanes. Journal of the Brazilian Chemical Society, v. 32, n. 7, p. 1447-1455, . (08/02677-0, 17/24856-2, 11/07623-8, 17/04856-8, 14/50265-3)
OSTROM, INA; ORTOLAN, ALEXANDRE O.; CARAMORI, GIOVANNI F.; MASCAL, MARK; MUNOZ-CASTRO, ALVARO; PARREIRA, RENATO L. T.. In Silico Design of Cylindrophanes: The Role of Functional Groups in a Fluoride Selective Host. ChemPhysChem, v. 21, n. 17, . (11/07623-8)
MELETI, VANDERLISA RITA; ESPERANDIM, VIVIANE RODRIGUES; BOCALON FLAUZINO, LUZIO GABRIEL; PRIZANTELLI, ANNA HELENA; DE LIMA PAULA, LUCAS ANTONIO; MAGALHAES, LIZANDRA GUIDI; CUNHA, WILSON ROBERTO; LAURENTIZ, ROSANGELA DA SILVA; DA ROCHA PISSURNO, ANA PAULA; DHAMMIKA NANAYAKKARA, N. P.; et al. (+/-)-Licarin A and its semi-synthetic derivatives: In vitro and in silico evaluation of trypanocidal and schistosomicidal activities. Acta Tropica, v. 202, . (11/07623-8, 09/05049-2, 17/24856-2)
ORENHA, RENATO PEREIRA; CINTRA, CLAUDIA HABER; PEIXOTO, LETICIA BERMUDES; DA SILVA, EDER HENRIQUE; CARAMORI, GIOVANNI FINOTO; ORTOLAN, ALEXANDRE OSMAR; PIOTROWSKI, MAURICIO JEOMAR; TAME PARREIRA, RENATO LUIS. The anionic recognition mechanism based on polyol and boronic acid receptors. NEW JOURNAL OF CHEMISTRY, v. 44, n. 14, p. 5564-5571, . (11/07623-8, 17/24856-2)
COIMBRA, DANIEL F.; ORTOLAN, ALEXANDRE O.; ORENHA, RENATO P.; DA SILVA, VANESSA B.; PARREIRA, RENATO L. T.; CARAMORI, GIOVANNI F.. Shedding light on the bonding situation of triangular and square heterometallic clusters: computational insight. NEW JOURNAL OF CHEMISTRY, v. 44, n. 13, p. 5079-5087, . (11/07623-8, 17/24856-2)
SCORSIN, LEANDRO; ROEHRS, JULIANO A.; CAMPEDELLI, ROBERTA R.; CARAMORI, GIOVANNI F.; ORTOLAN, ALEXANDRE O.; PARREIRA, RENATO L. T.; FIEDLER, HAIDI D.; ACUNA, ANGEL; GARCIA-RIO, LUIS; NOME, FARUK. Cucurbituril-Mediated Catalytic Hydrolysis: A Kinetic and Computational Study with Neutral and Cationic Dioxolanes in CB7. ACS CATALYSIS, v. 8, n. 12, p. 12067-12079, . (11/07623-8)
PARREIRA, RENATO L. T.; COSTA, EVELINE S.; HELENO, VLADIMIR C. G.; MAGALHAES, LIZANDRA G.; SOUZA, JULIA M.; PAULETTI, PATRICIA M.; CUNHA, WILSON R.; JANUARIO, ANA H.; SIMARO, GUILHERME V.; BASTOS, JAIRO K.; et al. Evaluation of Lignans from Piper cubeba against Schistosoma mansoni Adult Worms: A Combined Experimental and Theoretical Study. CHEMISTRY & BIODIVERSITY, v. 16, n. 1, . (09/15207-4, 10/15332-0, 11/07623-8)

Please report errors in scientific publications list by writing to: cdi@fapesp.br.