| Year |
Citation |
Score |
| 2020 |
Pontes MAP, Machado FBC, Roberto-Neto O, Ferrão LFdA. Soot precursors in farnesane and n-dodecane decomposition: A computational approach Fuel. 268: 117334. DOI: 10.1016/J.Fuel.2020.117334 |
0.363 |
|
| 2019 |
de Carvalho EFV, Vicentini GD, Alves TV, Roberto-Neto O. Variational transition state theory rate constants and H/D kinetic isotope effects for CH + CH OCOH reactions. Journal of Computational Chemistry. PMID 31639231 DOI: 10.1002/Jcc.26092 |
0.699 |
|
| 2019 |
Ferreira RM, Roberto-Neto O, Machado FBC, Spada RFK. Reply to Comment on "Thermochemical and Kinetics of the CHOH + (S)N Reactional System": The Role of Duplet Atomic Nitrogen. The Journal of Physical Chemistry. A. PMID 30624938 DOI: 10.1021/Acs.Jpca.8B10115 |
0.411 |
|
| 2018 |
Ferreira RM, Roberto-Neto O, Machado FBC, Spada RFK. Thermochemical and Kinetcs of the CHOH + (S)N Reactional System. The Journal of Physical Chemistry. A. PMID 29939738 DOI: 10.1021/Acs.Jpca.8B03070 |
0.435 |
|
| 2018 |
de Carvalho EFV, Roberto-Neto O. Effects of multidimensional tunneling in the kinetics of hydrogen abstraction reactions of O ( P) with CH OCHO. Journal of Computational Chemistry. 39: 1424-1432. PMID 29607518 DOI: 10.1002/jcc.25211 |
0.331 |
|
| 2018 |
Roberto-Neto O, Alves TV. Multipath VTST rate constants for D + methyl formate reactions: Importance of torsional anharmonicity and conformational flexibility for combustion chemistry Chemical Physics Letters. 711: 132-137. DOI: 10.1016/J.Cplett.2018.09.014 |
0.713 |
|
| 2018 |
de Carvalho E, Lopez-Castillo A, Roberto-Neto O. A comparative study of the structures and electronic properties of graphene fragments: A DFT and MP2 survey Chemical Physics Letters. 691: 291-297. DOI: 10.1016/J.Cplett.2017.11.023 |
0.313 |
|
| 2016 |
Cardoso DV, Cunha LA, Spada RF, Petty CA, Ferrão LF, Roberto-Neto O, Machado FB. Thermochemical and Kinetics of CH3SH + H Reactions: The Sensitivity of Coupling the Low and High-Level Methodologies. The Journal of Physical Chemistry. A. PMID 28005366 DOI: 10.1021/Acs.Jpca.6B09272 |
0.445 |
|
| 2016 |
Duanmu K, Roberto-Neto O, Machado FBC, Hansen JA, Shen J, Piecuch P, Truhlar DG. Geometries, Binding Energies, Ionization Potentials, and Electron Affinities of Metal Clusters: Mgn0, ± 1, n = 1–7 The Journal of Physical Chemistry C. 120: 13275-13286. DOI: 10.1021/Acs.Jpcc.6B03080 |
0.399 |
|
| 2016 |
Pelegrini M, Parreira RLT, Ferrão LFA, Caramori GF, Ortolan AO, da Silva EH, Roberto-Neto O, Rocco JAFF, Machado FBC. Hydrazine decomposition on a small platinum cluster: the role of N2H5 intermediate Theoretical Chemistry Accounts. 135. DOI: 10.1007/S00214-016-1816-X |
0.33 |
|
| 2015 |
Spada RF, Ferrão LF, Roberto-Neto O, Lischka H, Machado FB. Thermochemical and Kinetics of Hydrazine Dehydrogenation by an Oxygen Atom in Hydrazine-Rich Systems: A Dimer Model. The Journal of Physical Chemistry. A. 119: 12607-14. PMID 26592088 DOI: 10.1021/Acs.Jpca.5B09655 |
0.432 |
|
| 2015 |
Ueno LT, Kiohara VO, Ferrão LF, Pelegrini M, Roberto-Neto O, Machado FB. Comparative study of small boron, silicon and germanium clusters: B(m)Si(n) and B(m)Ge(n) (m + n = 2-4). Journal of Molecular Modeling. 21: 141. PMID 25966673 DOI: 10.1007/S00894-015-2685-2 |
0.715 |
|
| 2015 |
Spada RF, Ferrão LF, Rocha RJ, Iha K, Rocco JA, Roberto-Neto O, Lischka H, Machado FB. Hydrogen abstraction from the hydrazine molecule by an oxygen atom. The Journal of Physical Chemistry. A. 119: 1628-35. PMID 25198423 DOI: 10.1021/Jp507784N |
0.476 |
|
| 2015 |
Pontes MAP, De Oliveira MH, Ferrão LFA, Roberto-Neto O, Da Motta Neto JD, Machado FBC. AsCl radical: The low-lying electronic states and the (1)3Π → X 3Σ- electronic transition Chemical Physics Letters. 634: 66-70. DOI: 10.1016/J.Cplett.2015.05.063 |
0.578 |
|
| 2014 |
Cardoso DV, Cunha LA, Spada RF, Ferrão LF, Roberto-Neto O, Machado FB. Thermochemical and kinetics studies of the CH3SH+S (3P) hydrogen abstraction and insertion reactions. Journal of Molecular Modeling. 20: 2449. PMID 25204585 DOI: 10.1007/S00894-014-2449-4 |
0.446 |
|
| 2014 |
de Oliveira MH, Pontes MA, Da Motta Neto JD, Ferrão LF, Roberto-Neto O, Machado FB. An MRCI characterization of the low-lying electronic states of the GeB molecule Chemical Physics Letters. 601: 26-32. DOI: 10.1016/J.Cplett.2014.03.078 |
0.558 |
|
| 2014 |
Alves TV, Alves MM, Roberto-Neto O, Ornellas FR. Direct dynamics investigation of the reaction S(3P) + CH4→ CH3+ SH(2Π) Chemical Physics Letters. 591: 103-108. DOI: 10.1016/J.Cplett.2013.11.011 |
0.774 |
|
| 2013 |
Spada RF, Ferrão LF, Roberto-Neto O, Machado FB. Dehydrogenation of N2HX (X=2-4) by nitrogen atoms: thermochemical and kinetics. The Journal of Chemical Physics. 139: 194301. PMID 24320320 DOI: 10.1063/1.4830099 |
0.412 |
|
| 2013 |
Ferrão LF, Spada RF, Roberto-Neto O, Machado FB. A multireference configuration interaction study of CuB and CuAl molecular constants and photoionization spectra. The Journal of Chemical Physics. 139: 124316. PMID 24089776 DOI: 10.1063/1.4822162 |
0.512 |
|
| 2013 |
Kiohara VO, Carvalho EFV, Paschoal CWA, Machado FBC, Roberto-Neto O. DFT and CCSD(T) electronic properties and structures of aluminum clusters: Alnx (n = 1–9, x = 0, ±1) Chemical Physics Letters. 568: 42-48. DOI: 10.1016/J.Cplett.2013.03.005 |
0.418 |
|
| 2013 |
Spada RF, Ferrão LF, Cardoso DV, Roberto-Neto O, Machado FB. Thermochemistry and kinetics of the trans-N2H2+N reaction Chemical Physics Letters. 557: 37-42. DOI: 10.1016/J.Cplett.2012.12.011 |
0.483 |
|
| 2012 |
Zheng J, Rocha RJ, Pelegrini M, Ferrão LF, Carvalho EF, Roberto-Neto O, Machado FB, Truhlar DG. A product branching ratio controlled by vibrational adiabaticity and variational effects: kinetics of the H + trans-N2H2 reactions. The Journal of Chemical Physics. 136: 184310. PMID 22583290 DOI: 10.1063/1.4707734 |
0.518 |
|
| 2012 |
Ueno LT, Lopes C, Malaspina T, Roberto-Neto O, Canuto S, Machado FB. Theoretical study of the XP3 (X=Al, B, Ga) clusters Chemical Physics. 399: 23-27. DOI: 10.1016/J.Chemphys.2011.06.004 |
0.757 |
|
| 2012 |
Cardoso DVV, de Araújo Ferrão LF, Spada RFK, Roberto-Neto O, Machado FBC. O (3P) + CH3SH reactions: Structures, energetics, and kinetics International Journal of Quantum Chemistry. 112: 3269-3275. DOI: 10.1002/Qua.24234 |
0.466 |
|
| 2012 |
Ferrão LFA, Roberto-Neto O, Machado FBC. CH3
OH + 2H (2
Sg
) hydrogen abstraction reactions occurring in the presence of a copper tetramer: A DFT study International Journal of Quantum Chemistry. 112: 3228-3233. DOI: 10.1002/Qua.24154 |
0.415 |
|
| 2011 |
Nascimento J, Pelegrini M, Ferrão LFA, Roberto-Neto O, Machado FBC. A theoretical study of the inversion and rotation barriers in Methyl-substituted Amines Journal of the Brazilian Chemical Society. 22: 968-975. DOI: 10.1590/S0103-50532011000500022 |
0.408 |
|
| 2011 |
De Oliveira-Filho AGS, Alves TV, Ribas VW, Ferrão LFA, Roberto-Neto O, MacHado FBC, Ornellas FR. A CASSCF/MRCI study of the low-lying electronic states of the BeS molecule International Journal of Quantum Chemistry. 111: 1694-1700. DOI: 10.1002/Qua.22779 |
0.798 |
|
| 2011 |
Ueno LT, Kiohara VO, Ferrão LFA, Marim LR, Roberto-Neto O, Machado FBC. Theoretical study of the GemSin (m + n = 3) clusters International Journal of Quantum Chemistry. 111: 1562-1569. DOI: 10.1002/Qua.22747 |
0.767 |
|
| 2010 |
Ribas VW, Ferrão LFA, Roberto-Neto O, Machado FBC. Transition probabilities and molecular constants of the low-lying electronic states of the MgS molecule Chemical Physics Letters. 492: 19-24. DOI: 10.1016/J.Cplett.2010.04.036 |
0.562 |
|
| 2010 |
Alves MM, Carvalho EFV, Machado FBC, Roberto-Neto O. Theoretical calculations of structures, energetics, and kinetics of O (3P) + CH3OH reactions International Journal of Quantum Chemistry. 110: 2037-2046. DOI: 10.1002/Qua.22576 |
0.487 |
|
| 2008 |
Rocha RJ, Pelegrini M, Roberto-Neto O, Machado FB. An ab initio study of the ionization potential of hydrazine Journal of Molecular Structure: Theochem. 849: 98-102. DOI: 10.1016/J.Theochem.2007.10.005 |
0.44 |
|
| 2008 |
Carvalho E, Barauna AN, Machado FB, Roberto-Neto O. Theoretical calculations of energetics, structures, and rate constants for the H+CH3OH hydrogen abstraction reactions Chemical Physics Letters. 463: 33-37. DOI: 10.1016/J.Cplett.2008.08.012 |
0.441 |
|
| 2008 |
Ribas VW, Roberto-Neto O, Ornellas FR, Machado FBC. Excited states of the CaAl molecule: An MRCI study Chemical Physics Letters. 460: 411-416. DOI: 10.1016/J.Cplett.2008.06.041 |
0.722 |
|
| 2008 |
Ferrão LFA, Roberto-Neto O, Machado FBC. Electronic structure of CuXy(X = B, C, N, O, F;y= 0, +1, −1) International Journal of Quantum Chemistry. 108: 2512-2522. DOI: 10.1002/Qua.21733 |
0.441 |
|
| 2008 |
Carvalho EFV, Barauna AN, Machado FBC, Roberto-Neto O. DFT study for the reactions of H atoms with CH3OH and C2H5OH International Journal of Quantum Chemistry. 108: 2476-2485. DOI: 10.1002/Qua.21657 |
0.394 |
|
| 2007 |
Roberto-Neto O, Machado FB. Transition state structure, energetics, and rate constants for the F (2P)+C2H6→C2H5+HF reaction Chemical Physics Letters. 449: 67-71. DOI: 10.1016/J.Cplett.2007.10.064 |
0.513 |
|
| 2006 |
Roberto-Neto O, Ornellas FR, Machado FB. Energetic, structural, and kinetic characterization of the hydrogen abstraction reaction N(4S)+CH4→NH(X3Σ−)+CH3 Chemical Physics Letters. 432: 403-408. DOI: 10.1016/J.Cplett.2006.10.108 |
0.683 |
|
| 2006 |
Ribas VW, Ueno LT, Roberto-Neto O, Machado FBC. A MRCI study of the low-lying electronic states of the BeAl molecule Chemical Physics. 330: 295-300. DOI: 10.1016/J.Chemphys.2006.08.024 |
0.761 |
|
| 2006 |
Ribas VW, Ueno LT, Roberto-Neto O, Machado FBC. The low-lying electronic states of the MgAl molecule Chemical Physics. 321: 55-61. DOI: 10.1016/J.Chemphys.2005.07.026 |
0.771 |
|
| 2005 |
Pelegrini M, Vivacqua CS, Roberto-Neto O, Ornellas FR, Machado FBC. Radiative transition probabilities and lifetimes for the band systems A²pi - X²sigma+ of the isovalent molecules BeF, MgF and CaF Brazilian Journal of Physics. 35: 950-956. DOI: 10.1590/S0103-97332005000600007 |
0.682 |
|
| 2005 |
Pelegrini M, Roberto-Neto O, Machado FB. Coupled-cluster study of the rotational and inversion barrier heights, equilibrium geometries and vibrational frequencies of methylamine Chemical Physics Letters. 414: 495-499. DOI: 10.1016/J.Cplett.2005.08.127 |
0.445 |
|
| 2005 |
Ueno LT, Roberto-Neto O, Canuto S, Machado FB. The low-lying electronic states of the GaN molecule Chemical Physics Letters. 413: 65-70. DOI: 10.1016/J.Cplett.2005.05.013 |
0.785 |
|
| 2005 |
Roberto-Neto O, Machado FB, Ornellas FR. Dual-level direct dynamics calculations of kinetic isotope effects for the CH4+F→CH3+HF abstraction reaction Chemical Physics Letters. 409: 38-42. DOI: 10.1016/J.Cplett.2005.04.098 |
0.675 |
|
| 2005 |
Roberto-Neto O, Machado FB, Ornellas FR. Transition state structure, energetics, and rate constants for the CH4+F(2P)→CH3+HF reaction Chemical Physics. 315: 27-34. DOI: 10.1016/J.Chemphys.2005.01.032 |
0.712 |
|
| 2005 |
Roberto-Neto O, Chakravorty S, Machado FB. Coupled-cluster study of the equilibrium geometry and harmonic vibrational frequencies of the methyl radical International Journal of Quantum Chemistry. 103: 649-653. DOI: 10.1002/Qua.20534 |
0.418 |
|
| 2004 |
da Silva-Neto AG, Roberto-Neto O, Ornellas FR, Machado FB. The low-lying electronic states of PCl Chemical Physics Letters. 395: 239-245. DOI: 10.1016/J.Cplett.2004.07.084 |
0.717 |
|
| 2004 |
Pelegrini M, Roberto-Neto O, Ornellas FR, Machado FB. Radiative transition probabilities and lifetimes for the band systems (1) 3Π–X3Σ− and (2) 3Σ−–X3Σ− of the isovalent molecules BeC, MgC, and CaC Chemical Physics Letters. 383: 143-148. DOI: 10.1016/J.Cplett.2003.11.017 |
0.689 |
|
| 2003 |
Ornellas FR, Resende SM, Machado FBC, Roberto-Neto O. A high level theoretical investigation of the N2O4→2 NO2 dissociation reaction: Is there a transition state? The Journal of Chemical Physics. 118: 4060-4065. DOI: 10.1063/1.1541234 |
0.704 |
|
| 2003 |
Pelegrini M, Roberto-Neto O, Machado FB. A theoretical study of the radiative transition probabilities and lifetimes of the lowest quartet states of CaN Chemical Physics Letters. 375: 9-16. DOI: 10.1016/S0009-2614(03)00772-3 |
0.454 |
|
| 2003 |
Pelegrini M, Roberto-Neto O, Machado FBC. MRSDCI study of the two lower-lying doublet electronic states of the BeB, MgB, and CaB molecules International Journal of Quantum Chemistry. 95: 205-212. DOI: 10.1002/Qua.10673 |
0.526 |
|
| 2002 |
Roberto-Neto O, Chakravorty S, Machado FB. Coupled cluster calculations of equilibrium geometries, harmonic vibrational frequencies and the barrier height of ethane Journal of Molecular Structure: Theochem. 586: 29-34. DOI: 10.1016/S0166-1280(02)00058-1 |
0.37 |
|
| 2002 |
Roberto-Neto O, Machado FB. An ab initio study of the abstraction reaction Journal of Molecular Structure: Theochem. 580: 161-170. DOI: 10.1016/S0166-1280(01)00610-8 |
0.545 |
|
| 2002 |
Takada HH, Pelegrini M, Roberto-Neto O, Machado FB. A MRSDCI characterization of the ground state of CaC Chemical Physics Letters. 363: 283-292. DOI: 10.1016/S0009-2614(02)01180-6 |
0.509 |
|
| 2002 |
Machado FB, Roberto-Neto O. An ab initio study of the equilibrium geometry and vibrational frequencies of hydrazine Chemical Physics Letters. 352: 120-126. DOI: 10.1016/S0009-2614(01)01434-8 |
0.356 |
|
| 2000 |
Roberto-Neto O, Machado FBC, Truhlar DG. Erratum: “Energetic and structural features of the CH4+O(3P)→CH3+OH abstraction reaction: Does perturbation theory from a multiconfiguration reference state (finally) provide a balanced treatment of transition states?” [J. Chem. Phys. 111, 10046 (1999)] The Journal of Chemical Physics. 113: 3929-3929. DOI: 10.1063/1.1286970 |
0.456 |
|
| 1999 |
Roberto-Neto O, Machado FBC, Truhlar DG. Energetic and structural features of the CH4+O(3P)→CH3+OH abstraction reaction: Does perturbation theory from a multiconfiguration reference state (finally) provide a balanced treatment of transition states? The Journal of Chemical Physics. 111: 10046-10052. DOI: 10.1063/1.480356 |
0.498 |
|
| 1999 |
Machado FB, Bravo R, Roberto-Neto O. A theoretical characterization of the ground state of LiC, LiC + and LiC − Journal of Molecular Structure: Theochem. 464: 7-14. DOI: 10.1016/S0166-1280(98)00524-7 |
0.527 |
|
| 1999 |
Machado FB, Roberto-Neto O, Ornellas F. Radiative transition probabilities and lifetimes for the band systems A2Π–X2Σ+ and C2Σ+–X2Σ+ of the BeH molecule Chemical Physics Letters. 305: 156-162. DOI: 10.1016/S0009-2614(99)00364-4 |
0.69 |
|
| 1998 |
Corchado JC, Espinosa-García J, Roberto-Neto O, Chuang Y, Truhlar DG. Dual-Level Direct Dynamics Calculations of the Reaction Rates for a Jahn−Teller Reaction: Hydrogen Abstraction from CH4or CD4by O(3P) The Journal of Physical Chemistry A. 102: 4899-4910. DOI: 10.1021/Jp980936I |
0.438 |
|
| 1998 |
Roberto-Neto O, Coitiño EL, Truhlar DG. Dual-Level Direct Dynamics Calculations of Deuterium and Carbon-13 Kinetic Isotope Effects for the Reaction Cl + CH4 The Journal of Physical Chemistry A. 102: 4568-4578. DOI: 10.1021/Jp980759L |
0.421 |
|
| 1998 |
Machado F, Roberto-Neto O, Ornellas F. On the assignment of transitions involving some 2Π Rydberg states of the BeH molecule Chemical Physics Letters. 284: 293-299. DOI: 10.1016/S0009-2614(97)01380-8 |
0.719 |
|
| 1994 |
Roberto-Neto O, Ornellas FR. Ab initio study of the structures, energetics, and bonding of the isomers beryllium imide (BeNH) and beryllium hydride nitride (HBeN) The Journal of Physical Chemistry. 98: 81-87. DOI: 10.1021/J100052A015 |
0.661 |
|
| 1994 |
Roberto-Neto O, Ornellas FR. An ab initio study of the transition moments, transition probabilities, and radiative lifetimes of the quartet states of the BeN molecule Chemical Physics Letters. 226: 463-468. DOI: 10.1016/0009-2614(94)00769-1 |
0.684 |
|
| 1992 |
Ornellas F, Machado F, Roberto-Neto O. A theoretical study of the molecules BeF and BeF+in their lowest-lying electronic states Molecular Physics. 77: 1169-1185. DOI: 10.1080/00268979200103051 |
0.733 |
|
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