We work in the area of theoretical chemistry and atomic and molecular physics. Our group is theoretical and has sought to address issues that can be studied by experimental groups with whom we maintain collaboration. Our research addresses problems of technological relevance, such as the study of solids and surfaces (catalysis, corrosion and electrochemistry), as well as problems of basic science, such as processes of excitation and ionization of atoms, molecules and solids. This diversity of problems we deal with has allowed us to take a dynamic approach, referring to a wide range of theoretical methods. In addition to using existing methods, we also work on developing new ones.

Molecular Modeling, Theoretical Chemistry

1) ROCHA, A. B.; BIELSCHOWSKY, C. E. . Vibronic coupling for H2CO and CO2. Chemical Physics , v. 253, p. 51, 2000.

2) Rocha, A.S. ; Rocha, A.B. ; da Silva, V. Teixeira . Benzene adsorption on Mo2C: A theoretical and experimental study. Applied Catalysis. A, General , v. 379, p. 54-60, 2010.

3) Rocha, Alexandre B.. Potential curves for inner-shell states of CO calculated at multiconfigurational self-consistent field level. The Journal of Chemical Physics , v. 134, p. 024107, 2011.

4) Mendes, Juliana O. ; da Silva, Edilson C. ; Rocha, Alexandre B. . On the nature of inhibition performance of imidazole on iron surface. Corrosion Science , v. 57, p. 254-259, 2012.

5) TENÓRIO, BRUNO NUNES CABRAL ; NASCIMENTO, MARCO ANTONIO CHAER ; CORIANI, SONIA ; ROCHA, ALEXANDRE BRAGA . Coupled cluster study of photoionization and photodetachment cross sections. Journal of Chemical Theory and Computation , v. 12, p. 4440, 2016.

Departamento de Físico-Química, sala 304, Bloco A, CT

Graduated in Industrial Chemistry at the Federal University of Rio de Janeiro (1968), got his MSc degree in Organic Chemistry at the Federal University of Rio de Janeiro and his PhD degree at the Chemistry Department of the University of Edinburgh, Scotland (1984). Worked at the R&D Center of PETROBRAS from 1969 to 1993. From 1994 to 2019 was Adjunct Professor at the Physical Chemistry Department of the Chemistry Institute of the Federal University of Rio de Janeiro, where he currently works as a Voluntary Professor at the Chemistry Post Graduation Program. His research field is Heterogeneous Catalysis, where he has worked in the following themes: layered double hydroxides as precursors for petroleum hydroprocessing and methanol and dimethylether synthesis catalysts; gallium-modified zeolites for aromatization of light alkanes; metal sulfide catalysts in bulk form or supported on Nb-modified aluminas or on niobia for petroleum hydroprocessing; hydrocarbon and alcohol reactions on Ti-, Zr- or Nb-modified aluminas; Nb-modified catalysts for dimethylether synyhesis; zeolite-supported Mo carbide for benzene hydrogenation and n-paraffin hydroconversion; zeolite-supported Pt, Pd and Ir catalysts for aromatic hydrocarbon hydrogenation and hydroconversion of linear paraffins; thiotolerance of zeolite-supported Pt, Pd and Ir catalysts; spectroscopic characterization of catalysts (FTIR, UV-VIS, Raman, XPS, XAS).

Chemical Catalysis and Kinetics, Chemistry of Materials and Processes, Petroleum Chemistry

AGUILERA, LUIS JACOBO ; PALACIO, LUZ AMPARO ; FARO JR., ARNALDO C. . Synthesis of NiAl layered double hydroxides intercalated with aliphatic dibasic anions and their exchange with heptamolybdate. APPLIED CLAY SCIENCE, v. 176, p. 29-37, 2019.

BLANCO, HUMBERTO ; LIMA, STEVIE HALLEN ; DE OLIVEIRA RODRIGUES, VICTOR ; PALACIO, LUZ AMPARO ; FARO JR., ARNALDO C. . Copper-manganese catalysts with high activity for methanol synthesis. APPLIED CATALYSIS A-GENERAL, v. 579, p. 65-74, 2019.

COELHO, TIAGO LIMA ; ARIAS, SANTIAGO ; RODRIGUES, VICTOR DE OLIVEIRA ; CHIARO, SANDRA XIMENO ; OLIVIERO, LAETITIA ; MAUGÉ, FRANCOISE ; FARO JR., ARNALDO C. . Characterisation and Performance of Hydrotalcite-Derived CoMo Sulphide Catalysts for Selective HDS in the Presence of Olefin. Catalysis Science & Technology, v. 8, p. 6204-6216, 2018.

RODRIGUES, VICTOR DE O. ; VASCONCELLOS, FÁBIO JORGEDE ; FARO JÚNIOR, ARNALDO DA C. . Mechanistic studies through H-D exchange reactions: Propane aromatization in HZSM5 and Ga/HZSM5 catalysts. Journal of Catalysis (Print), v. 344, p. 252-262, 2016.

ARIAS, SANTIAGO ; EON, JEAN-GUILLAUME ; SAN GIL, ROSANE A. S. ; LICEA, YORDY E. ; PALACIO, LUZ AMPARO ; FARO JR, A. C. . Synthesis and characterization of terephthalate-intercalated NiAl layered double hydroxides with high Al content. Dalton Transactions (2013. Print), v. 42, p. 2084-2093, 2013.

R. Constante Ramos 168 ap. 601, Rio de Janeiro, RJ, 22051-012, Brazil

Barbara V. Silva was born in Rio de Janeiro, Brazil. She graduated cum laude from the UFRJ with a Bachelor's degree in Chemistry in 2007. She earned her PhD in Chemistry from the UFRJ in 2010 . At present, she is an Associate Professor at the UFRJ. Her research is focused on the synthesis of compounds with potential biologic activity, especially compounds with heterocyclic cores. She is currently coordinator of the Professional Master's Program in Chemistry in the National Network (PROFQUI) of the Institute of Chemistry at UFRJ.

Medicinal Chemistry, Synthesis and Synthetic Methodologies

Santos, I. S. ; Guerra, F. S. ; BERNARDINO, L. F. ; Fernandes, P. D. ; Hamerski, L. ; Silva, B. V. . A facile synthesis of novel isatinspirooxazine derivatives and potential in vitro anti-proliferative activity. JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY , v. 30, p. 198-209, 2019.

SILVA, BIANCA N.M. ; SALES JUNIOR, POLICARPO A. ; ROMANHA, ALVARO J. ; MURTA, SILVANE M.F. ; LIMA, CAMILO H.S. ; ALBUQUERQUE, MAGALY G. ; D'ELIA, ELIANE ; RODRIGUES, JOSÉ G.A. ; FERREIRA, VITOR F. ; SILVA, FERNANDO C. ; Pinto, Angelo C. ; Silva, Bárbara V. . Synthesis of New Thiosemicarbazones and Semicarbazones Containing the 1,2,3-1H-triazole-isatin Scaffold: Trypanocidal, Cytotoxicity, Electrochemical Assays, and Molecular Docking. Medicinal Chemistry , v. 15, p. 240-256, 2019.

FERNANDES, I. P. ; SILVA, B. V. ; Silva, B. N. M. ; PINTO, A. C. ; OLIVEIRA, S. C. B. ; OLIVEIRA?BRETT, A. M. . Isatin 1-morpholinomethyl, 1-hydroxymethyl 1-methyl, and their halogenated derivatives, redox behaviour. JOURNAL OF ELECTROANALYTICAL CHEMISTRY , v. 812, p. 143-152, 2018.

MONTES, G. C. ; Silva, B. N. M. ; REZENDE, B. ; SUDO, R. T. ; Ferreira, V. F. ; Silva, F. C. ; SILVA, B. V. ; SUDO, G. Z. . The anxiolytic, anti-inflammatory, and antinociceptive profile of a novel µ-opioid agonist. MOLECULES , v. 22, p. 800, 2017.

Silva, B. N. M. ; PINTO, A. C. ; Silva, F. C. ; Ferreira, V. F. ; SILVA, B. V. . Ultrasound-Assisted Synthesis of Isatin-Type 5'-(4-Alkyl/Aryl-1H-1,2,3-triazoles) via 1,3-Dipolar Cycloaddition Reactions. Journal of the Brazilian Chemical Society (Impresso) , v. 27, p. 2378-2382, 2016.

Avenue Athos da Silveira Ramos, 149 Block A - 6th floor, laboratory 621, room 613, CEP: 21941-909 Cidade Universitária - Rio de Janeiro - RJ.

Prof. Bruno A. C. Horta received his Ph.D. degree from the Federal University of Rio de Janeiro in 2008. Then he was for three years (May 2008 to June 2011) a Postdoctoral Research Scientist at the Swiss National Institute of Technology (ETH-Zürich) and one year (June 2011 to May 2012) a Postdoctoral Research Scientist at the École Polytechnique Fédérale de Lausanne (EPFL) in Switzerland. From July 2012 to July 2014, he was a Professor at the Pontifı́cia Universidade Católica do Rio de Janeiro (PUC-Rio) working on a project financed by Petrobrás. Since August 2014, he works as a Professor (permanent position) at the Institute of Chemistry of the Federal University of Rio de Janeiro. Prof. Horta has experience in the fields of Organic Chemistry and Physical-Organic Chemistry, mainly in the following subjects: molecular modeling, molecular dynamics simulation, medicinal chemistry, drug carriers and stochastic optimization. His contributions to these fields can be evidenced by a number of scientific publications in prestigious scientific journals, as well as by the software packages that he has helped to develop (such as the widely used GROMOS simulation package, MKTOP, MDWiz and pyPolyBuilder) and by the new family of GROMOS-compatible force fields (53a6oxy, 53a6oxy+a, 53a6oxy+d and 2016H66) of which he is the lead developer.

Molecular Modeling, Petroleum Chemistry, Thermodynamics, Theoretical Chemistry

Gonçalves, YMH; Senac, C; Fuchs, PFJ; Hünenberger, PH; Horta, BAC Influence of the treatment of non-bonded interactions on thermodynamic and transport properties of pure liquids calculated using the 2016H66 force field. J. Chem. Theory Comput. 15, 1806–1826, 2019.

da Silva, GC; Cardozo, TM; Amarante, GW; Abreu, CRA; Horta, BAC Solvent effects on the decarboxylation of trichloroacetic acid: insights from ab initio molecular dynamics simulations. Phys. Chem. Chem. Phys. 20, 21988-21998, 2018.

Horta, BAC; Merz, PT; Fuchs, PFJ; Dolenc, J; Riniker, S; Hünenberger, PH A GROMOS-compatible force field for small organic molecules in the condensed phase: The 2016H66 parameter set. J. Chem. Theory Comput. 12, 3825-3850, 2016.

Campomanes, P; Neri, M; Horta, BAC; Roehrig, UF; Vanni, S; Tavernelli, I; Röthlisberger, U Origin of the Spectral Shifts among the Early Intermediates of the Rhodopsin Photocycle. J. Am. Chem. Soc. 136, 3842-3851, 2014.

Horta, BAC; Hünenberger, PH Enantiomeric segregation in the gel phase of lipid bilayers. J. Am. Chem. Soc. 133, 8464, 2011.

Institute of Chemistry, office 609, Sector A, CT