MONASCAL, YELJAIR; BADENES, MARÍA PAULA; COBOS, CARLOS J.

The gas-phase pyrolysis of cyclopropylamine. A computational study on the kinetics and reaction mechanism

COMBUSTION AND FLAME; Año: 2023 vol. 253

ESPINOSA MANRIQUE, WILFRED; BADENES, MARÍA PAULA; TUCCERI, MARÍA EUGENIA

A computational study of the conformational stability, vibrational spectra, and thermochemical properties of 2,6-dichlorobenzamide, 2-(trifluoromethyl)benzamide, 2-(trifluoromethyl)benzoic acid, and 3-chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid

Zeitschrift für Physikalische Chemie; Año: 2023 vol. 237 p. 1575 - 1616

PAULA BADENES, MARÍA

Theoretical structural and thermochemical characterization of partially fluorinated alcohols

Computational and Theoretical Chemistry; Lugar: Amsterdam; Año: 2022 vol. 1209

LARISA L. B. BRACCO; MARÍA EUGENIA TUCCERI; MARÍA PAULA BADENES; CARLOS JORGE COBOS

Quantum-Chemical Kinetic Study of the Unimolecular Decomposition Reactions of 1-Bromo-3-Chloropropane

JOURNAL OF PHYSICAL CHEMISTRY A; Lugar: Washington; Año: 2022 vol. 126 p. 2103 - 2110

MONASCAL, YELJAIR; WILFRED ESPINOSA MANRIQUE; VALENTÍN VILLARREAL; CLAUDIA CHACÓN GIL; LARISA L. B. BRACCO; M. P. BADENES

Formación de alfa-aminoácidos en análogos de hielo interestelar. Aportes de la astroquímica computacional

Catálisis; Año: 2021 vol. 10 p. 24 - 50

Y. E. MONASCAL; BADENES, M.P.

The gas-phase pyrolysis of cyclopropylamine. Quantum chemical characterisation of the intermediates involved

MOLECULAR PHYSICS; Lugar: Londres; Año: 2020 vol. 119 p. 1814436 - 1814451

BADENES, M.P.; COBOS, C.J.; CROCE, A.E.

A theoretical study of the thermal stability of the FS(O2)OSO2 radical and the recombination kinetics with the FSO3 radical

Computational and Theoretical Chemistry; Lugar: Amsterdam; Año: 2018 vol. 1123 p. 87 - 95

M. P. BADENES; M. E. TUCCERI; C. J. COBOS

Role of the Recombination Channel in the Reaction between the HO and HO2 Radicals

JOURNAL OF PHYSICAL CHEMISTRY A; Lugar: Washington; Año: 2017 vol. 121 p. 440 - 447

M. P. BADENES

Formation, thermal decomposition and atmospheric implications of the CF2(OH)CF2OONO2 and CF3CF2OONO2 peroxynitrates. A theoretical study

CHEMICAL PHYSICS LETTERS; Lugar: Amsterdam; Año: 2017 vol. 673 p. 68 - 73

M. E. TUCCERI; M. P. BADENES; L. L. B. BRACCO; C. J. COBOS

Thermal Decomposition of 3-Bromopropene. A Theoretical Kinetic Investigation

JOURNAL OF PHYSICAL CHEMISTRY A; Lugar: Washington; Año: 2016 vol. 120 p. 2285 - 2294

R. I. DELVALLE MONGELÓS; M. P. BADENES

Quantum chemical characterization of the CF2(OH)CF2OONO2 and CF3CF2OONO2 peroxynitrates and related radicals

Computational and Theoretical Chemistry; Lugar: London; Año: 2015 vol. 1062 p. 65 - 73

M. P. BADENES; M. E. TUCCERI; C. J. COBOS

Formation and dissociation kinetics of the FC(O)OOO(O)CF, FS(O2)OOO(O2)SF and FC(O)OOO(O2)SF trioxides. A theoretical study

CHEMICAL PHYSICS LETTERS; Lugar: Oxford; Año: 2014 vol. 616 p. 81 - 85

L. L. B. BRACCO; M. P. BADENES; M. E. TUCCERI; C. J. COBOS

Theoretical kinetic study of the unimolecular decomposition of 2-bromopropene

CHEMICAL PHYSICS LETTERS; Lugar: Oxford; Año: 2014 vol. 608 p. 386 - 392

M. P. BADENES; M. E. TUCCERI; C. J. COBOS

Theoretical study of the molecular conformations, vibrational frequencies and thermochemistry of the FC(O)OOO(O)CF, FS(O2)OOO(O2)SF and FC(O)OOO(O2)SF trioxides

Computational and Theoretical Chemistry; Año: 2013 vol. 1009 p. 86 - 93

MARÍA EUGENIA TUCCERI; MARÍA PAULA BADENES; CARLOS JORGE COBOS

Quantum Chemical and Kinetics Study of the Thermal Gas Phase Decomposition of 2-Chloropropene

JOURNAL OF PHYSICAL CHEMISTRY A; Lugar: Washington; Año: 2013 vol. 117 p. 10218 - 10227

DAVID A. BERNIS URBIETA; NORMA B. CABALLERO; MARÍA PAULA BADENES; CARLOS JORGE COBOS

Estudio teórico de las propiedades moleculares del antibiótico cinoxacina al nivel de teoría B3LYP/6-311++G(d,p)

Reportes Científicos de la FACEN; Lugar: Asunción; Año: 2011 vol. 2 p. 20 - 27

M. P. BADENES; L. L. B. BRACCO ; C. J. COBOS

Theoretical study of the equilibrium structure, vibrational spectrum and thermochemistry of the peroxynitrate CF2BrCFBrOONO2

JOURNAL OF PHYSICAL CHEMISTRY A; Año: 2011 vol. 115 p. 7744 - 7752

ROSSANA BENÍTEZ; NORMA B. CABALLERO; MARÍA PAULA BADENES; CARLOS JORGE COBOS

Estudio computacional del radical ClSO2 al nivel de teoría B3LYP/6-311+G(d)

Reportes Científicos de la FACEN; Lugar: Asunción; Año: 2011 vol. 2 p. 56 - 61

M. P. BADENES; J. CZARNOWSKI; C. J. COBOS

Experimental and quantum chemical study of the oxidation mechanism of CF2CFBr by O2

Zeitschrift für Physikalische Chemie; Año: 2008 vol. 222 p. 1083 - 1094

M. P. BADENES; C. J. COBOS

Quantum chemical study of the atmospheric C2H5C(O)OONO2 (PPN) molecule and of the C2H5C(O)OO and C2H5C(O)O radicals

JOURNAL OF MOLECULAR STRUCTURE THEOCHEM; Año: 2008 vol. 856 p. 59 - 70

M.E. TUCCERI; M.P. BADENES; A.E. CROCE; C. J. COBOS

Experimental and theoretical study of the recombination reaction FSO2 + O2 --> FS(O2)OO

CHEMICAL PHYSICS LETTERS; Año: 2008 vol. 465 p. 15 - 19

M. P. BADENES; C. J. COBOS

Ab initio and DFT study of the molecular conformations and the thermochemistry of the CH2=CHC(O)OONO2 (APAN) atmospheric molecule and of the CH2=CHC(O)OO and CH2=CHC(O)O radicals

JOURNAL OF MOLECULAR STRUCTURE THEOCHEM; Lugar: Amsterdam; Año: 2007 vol. 814 p. 51 - 60

M. P. BADENES; A. E. CROCE; C. J. COBOS

Falloff Curves for the Recombination Reaction Cl + FC(O)O + M -> FC(O)OCl + M

JOURNAL OF PHYSICAL CHEMISTRY A; Año: 2006 vol. 110 p. 3186 - 3196

M. P. BADENES; A. E. CROCE; C. J. COBOS

Experimental and theoretical study of the recombination reaction F + FC(O)O + M -> FC(O)OF + M

PHYSICAL CHEMISTRY CHEMICAL PHYSICS; Año: 2004 vol. 6 p. 747 - 755

M. E. TUCCERI; M. P. BADENES; C. J. COBOS

Ab initio and density functional theory study of the enthalpies of formation of F2SOx and FClSOx (x=1,2).

JOURNAL OF FLUORINE CHEMISTRY; Año: 2002 vol. 116 p. 135 - 141

M. E. TUCCERI; M. P. BADENES; A. E. CROCE; C. J. COBOS

Kinetics of formation of the novel peroxide FC(O)OO(O2)SF

CHEMICAL COMMUNICATIONS; Año: 2001 vol. 1 p. 71 - 72

M. E. TUCCERI; M. P. BADENES; A. E. CROCE; C. J. COBOS

Experimental and theoretical study of the recombination reactions of FS(O2)O with FC(O)O and CO

PHYSICAL CHEMISTRY CHEMICAL PHYSICS; Año: 2001 vol. 3 p. 1832 - 1839

M. P. BADENES; E. CASTELLANO; C. J. COBOS; A. E. CROCE; M. E. TUCCERI

Kinetics of the reactions of FC(O)O2 radicals with F atoms and F2

CHEMICAL PHYSICS; Año: 2000 vol. 253 p. 205 - 217

M. P. BADENES; M. E. TUCCERI; C. J. COBOS

Theoretical Study of the Heats of Formation of SF, FSO, FSO2 and HSO Radicals

Zeitschrift für Physikalische Chemie; Año: 2000 vol. 214 p. 1193 - 1208

M. P. BADENES; E. CASTELLANO; C. J. COBOS; A. E. CROCE; M. E. TUCCERI

Rate coefficient for the reaction FCO + FC(O)O2 -> 2 FC(O)O at 296 K

CHEMICAL PHYSICS LETTERS; Año: 1999 vol. 303 p. 482 - 488