| Year |
Citation |
Score |
| 2021 |
de Melo GF, Franzreb K, Ornellas FR. Exploring the electronic states of the hydroxyl dication OH: thermodynamic (meta)stability, bound-free emission spectra, and charge transfer processes. Physical Chemistry Chemical Physics : Pccp. PMID 34124734 DOI: 10.1039/d1cp01695d |
0.426 |
|
| 2020 |
Melo GFd, Ornellas FR. Theoretical investigation of the electronic structure and spectra of sulfur monoiodide cation, SI+ Canadian Journal of Chemistry. DOI: 10.1139/Cjc-2020-0243 |
0.317 |
|
| 2020 |
Moraes MMFd, Ornellas FR. The electronic states of strontium sulfide SrS: A global perspective and transition moments, radiative transition probabilities, and radiative lifetimes for selected transitions Journal of Quantitative Spectroscopy & Radiative Transfer. 255: 107233. DOI: 10.1016/J.Jqsrt.2020.107233 |
0.525 |
|
| 2020 |
Melo GFd, Ornellas FR. Exploring excited electronic states: A theoretical contribution to the spectroscopy of strontium monochloride, SrCl Journal of Quantitative Spectroscopy & Radiative Transfer. 247: 106948. DOI: 10.1016/J.Jqsrt.2020.106948 |
0.547 |
|
| 2020 |
Romeu JGF, Ornellas FR. Electronic structure, spectroscopic properties, and bonding in a thermodynamically stable transition metal-containing diatomic dication: The case of ScS2+ Chemical Physics Letters. 754: 137706. DOI: 10.1016/J.Cplett.2020.137706 |
0.509 |
|
| 2020 |
Melo GFd, Ornellas FR. Thermodynamic stability and spectroscopic properties of alkaline earth monobromides: The cases of MgBr2+ and BaBr2+ Computational and Theoretical Chemistry. 1178: 112792. DOI: 10.1016/J.Comptc.2020.112792 |
0.512 |
|
| 2019 |
Menezes da Silva VH, Ornellas FR. Characterizing structures, energetics, and spectra of species on the [H, C, As] potential energy surfaces: A high-level theoretical contribution. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 226: 117578. PMID 31670030 DOI: 10.1016/J.Saa.2019.117578 |
0.452 |
|
| 2019 |
Melo GFd, Ornellas FR. The Λ + S and Ω electronic states of SrF below 40,000 cm−1: A theoretical contribution Journal of Quantitative Spectroscopy & Radiative Transfer. 237: 106632. DOI: 10.1016/J.Jqsrt.2019.106632 |
0.545 |
|
| 2019 |
Melo GFd, Ornellas FR. A high-level theoretical characterization of the electronic states and spectroscopic parameters of SrBr2+ and SrI2+, and thermodynamic stability in the family of strontium monohalides dications Chemical Physics Letters. 722: 12-17. DOI: 10.1016/J.Cplett.2019.03.004 |
0.497 |
|
| 2019 |
Romeu JGF, Ornellas FR. Electronic states, spectroscopic parameters, transition probabilities, and radiative lifetimes of the scandium monosulfide cation, ScS+: A theoretical contribution Computational and Theoretical Chemistry. 1158: 29-35. DOI: 10.1016/J.Comptc.2019.04.016 |
0.539 |
|
| 2019 |
Santos LGd, Ornellas FR. Thermodynamic stability of diatomic dications of the families of alkaline earth oxides and hydrides: The cases of BaO2+ and BaH2+ Chemical Physics. 520: 32-39. DOI: 10.1016/J.Chemphys.2018.12.014 |
0.499 |
|
| 2018 |
Gonçalves Dos Santos L, Franzreb K, Ornellas FR. Thermodynamically stable diatomic dications: The cases of SrO and SrH. The Journal of Chemical Physics. 148: 124306. PMID 29604832 DOI: 10.1063/1.5018590 |
0.51 |
|
| 2018 |
Stollenwerk P, Kokish M, de Oliveira-Filho A, Ornellas F, Odom B. Optical Pumping of TeH+: Implications for the Search for Varying mp/me Atoms. 6: 53. DOI: 10.3390/Atoms6030053 |
0.32 |
|
| 2018 |
Romeu JGF, Belinassi AR, Ornellas FR. Transition moments, radiative transition probabilities, and radiative lifetimes for the band systems A 2Π–X 2Σ+, B 2Σ+–X 2Σ+, and A 2Π–A´ 2Δ of scandium monosulfide, ScS Journal of Quantitative Spectroscopy & Radiative Transfer. 211: 44-49. DOI: 10.1016/J.Jqsrt.2018.02.031 |
0.828 |
|
| 2018 |
Melo GFd, Ornellas FR. The thermodynamic stability of strontium monohalides dications: A theoretical exploration of the electronic states and spectroscopic parameters of SrF2+ and SrCl2+ Chemical Physics Letters. 712: 118-122. DOI: 10.1016/J.Cplett.2018.09.055 |
0.489 |
|
| 2017 |
Lins IA, Belinassi AR, Ornellas FR, Alves TV. Metastability of the low-lying electronic states of CBr2+: A CASSCF/MRCI study Chemical Physics Letters. 682: 108-114. DOI: 10.1016/J.Cplett.2017.05.061 |
0.829 |
|
| 2017 |
Belinassi AR, Alves TV, Ornellas FR. Electronic states and spectroscopic parameters of selenium monoiodide, SeI: A theoretical contribution Chemical Physics Letters. 671: 78-83. DOI: 10.1016/J.Cplett.2017.01.013 |
0.796 |
|
| 2017 |
Belinassi AR, Ornellas FR. A theoretical exploration of new species on the 1[H, Se, I] potential energy surface: Energetics, structures, IR spectra, and heats of formation Computational and Theoretical Chemistry. 1115: 99-105. DOI: 10.1016/J.Comptc.2017.06.008 |
0.809 |
|
| 2016 |
da Silva AG, Rodrigues TS, Correia VG, Alves TV, Alves RS, Ando RA, Ornellas FR, Wang J, Andrade LH, Camargo PH. Plasmonic Nanorattles as Next-Generation Catalysts for Surface Plasmon Resonance-Mediated Oxidations Promoted by Activated Oxygen. Angewandte Chemie (International Ed. in English). PMID 27159199 DOI: 10.1002/Anie.201601740 |
0.652 |
|
| 2016 |
Alves TV, Simón-Carballido L, Ornellas FR, Fernández-Ramos A. Hindered rotor tunneling splittings: an application of the two-dimensional non-separable method to benzyl alcohol and two of its fluorine derivatives. Physical Chemistry Chemical Physics : Pccp. 18: 8945-53. PMID 26960818 DOI: 10.1039/C5Cp05307B |
0.734 |
|
| 2015 |
Wang J, Alves TV, Trindade FJ, de Aquino CB, Pieretti JC, Domingues SH, Ando RA, Ornellas FR, Camargo PH. Theoretical Design and Experimental Realization of Quasi Single Electron Enhancement in Plasmonic Catalysis. Angewandte Chemie (International Ed. in English). 54: 14427-31. PMID 26768109 DOI: 10.1002/Anie.201507807 |
0.672 |
|
| 2015 |
de Lima Batista AP, Zahariev F, Slowing II, Braga AA, Ornellas FR, Gordon MS. Silanol-Assisted Carbinolamine Formation in an Amine-Functionalized Mesoporous Silica Surface: Theoretical Investigation by Fragmentation Methods. The Journal of Physical Chemistry. B. PMID 26670797 DOI: 10.1021/Acs.Jpcb.5B08446 |
0.315 |
|
| 2015 |
da Silva AG, Rodrigues TS, Wang J, Yamada LK, Alves TV, Ornellas FR, Ando RA, Camargo PH. The Fault in Their Shapes: Investigating the Surface-Plasmon-Resonance-Mediated Catalytic Activities of Silver Quasi-Spheres, Cubes, Triangular Prisms, and Wires. Langmuir : the Acs Journal of Surfaces and Colloids. 31: 10272-8. PMID 26335725 DOI: 10.1021/Acs.Langmuir.5B02838 |
0.665 |
|
| 2015 |
Gonçalves dos Santos L, de Oliveira-Filho AG, Ornellas FR. The electronic states of TeH(+): a theoretical contribution. The Journal of Chemical Physics. 142: 024316. PMID 25591362 DOI: 10.1063/1.4905378 |
0.527 |
|
| 2015 |
Batista APdL, Ornellas FR. CASSCF and MRMP2 investigation of the interaction of arsenic adatoms with carbon dimers on the diamond (100)-2 × 1 surface Surface Science. 641: 159-165. DOI: 10.1016/J.Susc.2015.06.018 |
0.319 |
|
| 2015 |
de Lima JCB, Alves TV, de Oliveira-Filho AGS, Ornellas FR. The low-lying electronic states of BeI: Accounting for spin–orbit effects on the energetic profile characterization and molecular properties Chemical Physics Letters. 623: 22-28. DOI: 10.1016/J.Cplett.2015.01.040 |
0.756 |
|
| 2015 |
Batista APdL, Oliveira-Filho AGSd, Ornellas FR. Ab initio characterization of the lowest-lying electronic states of the NaAs molecule Computational and Theoretical Chemistry. 1064: 56-61. DOI: 10.1016/J.Comptc.2015.04.020 |
0.544 |
|
| 2014 |
de Oliveira-Filho AG, Ornellas FR, Bowman JM. Quasiclassical Trajectory Calculations of the Rate Constant of the OH + HBr → Br + H2O Reaction Using a Full-Dimensional Ab Initio Potential Energy Surface Over the Temperature Range 5 to 500 K. The Journal of Physical Chemistry Letters. 5: 706-12. PMID 26270841 DOI: 10.1021/Jz5000325 |
0.523 |
|
| 2014 |
de Oliveira-Filho AG, Ornellas FR, Bowman JM. Energy disposal and thermal rate constants for the OH + HBr and OH + DBr reactions: quasiclassical trajectory calculations on an accurate potential energy surface. The Journal of Physical Chemistry. A. 118: 12080-8. PMID 25365787 DOI: 10.1021/Jp509430P |
0.541 |
|
| 2014 |
Alves TV, Ornellas FR. Exploring the electronic states of iodocarbyne: a theoretical contribution. Physical Chemistry Chemical Physics : Pccp. 16: 9530-7. PMID 24728328 DOI: 10.1039/C4Cp00375F |
0.756 |
|
| 2014 |
Lima JCBd, Ornellas FR. A theoretical contribution to the characterization of the low-lying electronic states of BeBr including spin–orbit effects Journal of Molecular Spectroscopy. 295: 1-6. DOI: 10.1016/J.Jms.2013.10.007 |
0.551 |
|
| 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 |
0.804 |
|
| 2014 |
Aoto YA, Ornellas FR. Perimetric coordinate system in potential energy surfaces, spline interpolations, and the study of triatomic reaction dynamics Theoretical Chemistry Accounts. 133: 1547. DOI: 10.1007/S00214-014-1547-9 |
0.337 |
|
| 2013 |
de Oliveira-Filho AG, Ornellas FR, Peterson KA, Mielke SL. Thermal rate constants for the O(3P) + HBr and O(3P) + DBr reactions: transition-state theory and quantum mechanical calculations. The Journal of Physical Chemistry. A. 117: 12703-10. PMID 24246055 DOI: 10.1021/Jp4090684 |
0.381 |
|
| 2013 |
de Oliveira-Filho AG, Ornellas FR. The surprising metastability of TeH2+. The Journal of Chemical Physics. 138: 224309. PMID 23781797 DOI: 10.1063/1.4809566 |
0.541 |
|
| 2013 |
Hermoso W, Morf DB, Ornellas FR. Characterizing new molecular species: a systematic study of stationary states on the singlet [H, Se, Br] potential energy surface Journal of the Brazilian Chemical Society. 24: 1049-1056. DOI: 10.5935/0103-5053.20130135 |
0.499 |
|
| 2013 |
de Oliveira-Filho AGS, Ornellas FR, Peterson KA. Erratum: “Accurate ab initio potential energy surfaces for the 3A″ and 3A′ electronic states of the O(3P)+HBr system” [J. Chem. Phys. 136, 174316 (2012)] The Journal of Chemical Physics. 139: 129901. DOI: 10.1063/1.4824315 |
0.427 |
|
| 2013 |
Lima JCBd, Ornellas FR. The low-lying electronic states of BeCl: Potential energy curves, transition moments, transition probabilities, and radiative lifetimes Journal of Molecular Spectroscopy. 283: 22-28. DOI: 10.1016/J.Jms.2012.12.005 |
0.523 |
|
| 2013 |
Batista APdL, Ornellas FR. Ab initio study of the lowest-lying electronic states of the LiAs molecule Computational and Theoretical Chemistry. 1009: 17-23. DOI: 10.1016/J.Comptc.2012.12.023 |
0.545 |
|
| 2013 |
Hermoso W, Alves TV, de Oliveira CC, Moriya EG, Ornellas FR, Camargo PH. Triangular metal nanoprisms of Ag, Au, and Cu: Modeling the influence of size, composition, and excitation wavelength on the optical properties Chemical Physics. 423: 142-150. DOI: 10.1016/J.Chemphys.2013.07.008 |
0.683 |
|
| 2012 |
de Lima Batista AP, de Lima JC, Franzreb K, Ornellas FR. A theoretical study of SnF2+, SnCl2+, and SnO2+ and their experimental search. The Journal of Chemical Physics. 137: 154302. PMID 23083160 DOI: 10.1063/1.4758475 |
0.801 |
|
| 2012 |
de Oliveira-Filho AG, Ornellas FR, Peterson KA. Accurate ab initio potential energy surfaces for the 3A'' and 3A' electronic states of the O(3P)+HBr system. The Journal of Chemical Physics. 136: 174316. PMID 22583239 DOI: 10.1063/1.4705428 |
0.498 |
|
| 2012 |
Hermoso W, Alves TV, Ornellas FR, Camargo PHC. Comparative study on the far-field spectra and near-field amplitudes for silver and gold nanocubes irradiated at 514, 633 and 785 nm as a function of the edge length The European Physical Journal D. 66. DOI: 10.1140/Epjd/E2012-30144-Y |
0.771 |
|
| 2012 |
Batista APdL, Ornellas FR. The search for a potentially new molecular species, SiAs: A theoretical contribution Molecular Physics. 110: 3085-3094. DOI: 10.1080/00268976.2012.697585 |
0.519 |
|
| 2012 |
Alves TV, Hermoso W, Ornellas FR, Camargo PH. On the optical properties of copper nanocubes as a function of the edge length as modeled by the discrete dipole approximation Chemical Physics Letters. 544: 64-69. DOI: 10.1016/J.Cplett.2012.07.001 |
0.758 |
|
| 2012 |
Batista APdL, Ornellas FR. A theoretical contribution characterizing a potentially new molecular species: MgAs Chemical Physics Letters. 523: 43-48. DOI: 10.1016/J.Cplett.2011.12.021 |
0.509 |
|
| 2012 |
Hermoso W, Ornellas FR. The radical SeCl: A theoretical contribution to the characterization of its low-lying electronic states Chemical Physics. 397: 98-101. DOI: 10.1016/J.Chemphys.2012.01.009 |
0.852 |
|
| 2012 |
Ornellas FR. Theoretical chemistry: current applications to photochemistry and thermochemistry Theoretical Chemistry Accounts. 131. DOI: 10.1007/S00214-011-1086-6 |
0.325 |
|
| 2012 |
Hermoso W, Jaufeerally NB, Ramasami P, Ornellas FR. Exploring new species on the [H, S, Se, Cl] potential energy surface International Journal of Quantum Chemistry. 113: 112-118. DOI: 10.1002/Qua.24191 |
0.461 |
|
| 2011 |
de Oliveira-Filho AG, Aoto YA, Ornellas FR. Full-dimensional analytical ab initio potential energy surface of the ground state of HOI. The Journal of Chemical Physics. 135: 044308. PMID 21806120 DOI: 10.1063/1.3615545 |
0.832 |
|
| 2011 |
Batista AP, de Oliveira-Filho AG, Ornellas FR. Excited electronic states, transition probabilities, and radiative lifetimes of CAs: a theoretical contribution and challenge to experimentalists. The Journal of Physical Chemistry. A. 115: 8399-405. PMID 21707064 DOI: 10.1021/Jp204497P |
0.496 |
|
| 2011 |
Alves TV, Hermoso W, Franzreb K, Ornellas FR. Calcium-containing diatomic dications in the gas phase. Physical Chemistry Chemical Physics : Pccp. 13: 18297-306. PMID 21603705 DOI: 10.1039/C1Cp20735K |
0.815 |
|
| 2011 |
Aoto YA, de Oliveira-Filho AG, Franzreb K, Ornellas FR. Metastable BrO2+ and NBr2+ molecules in the gas phase. The Journal of Chemical Physics. 134: 104303. PMID 21405161 DOI: 10.1063/1.3562121 |
0.822 |
|
| 2011 |
Filho AGSdO, Ornellas FR. Electronic structure and spectra of a new molecular species: SI. A theoretical contribution Chemical Physics Letters. 510: 31-35. DOI: 10.1016/J.Cplett.2011.04.099 |
0.509 |
|
| 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 |
0.838 |
|
| 2010 |
Hermoso W, Ornellas FR. The electronic states of SeF: A reinterpretation of the chemiluminescent emission of the reaction of selenium with fluorine. The Journal of Chemical Physics. 132: 194316. PMID 20499972 DOI: 10.1063/1.3426315 |
0.833 |
|
| 2010 |
Alves TV, Alexandre Aoto Y, Ornellas FR. Structural and spectroscopic properties of the diazocarbene radical (CNN) and its ions CNN+and CNN−: a high-level theoretical investigation Molecular Physics. 108: 2061-2071. DOI: 10.1080/00268976.2010.503666 |
0.765 |
|
| 2010 |
Hermoso W, Ornellas FR. Predicting and characterizing new molecular species at a high-level theoretical approach: HSeCl, HClSe, and SeCl Chemical Physics Letters. 499: 213-218. DOI: 10.1016/J.Cplett.2010.09.062 |
0.808 |
|
| 2010 |
Alves TV, Hermoso W, Ornellas FR. The low-lying electronic states of BeAs: a first principles characterization Theoretical Chemistry Accounts. 127: 383-391. DOI: 10.1007/S00214-010-0726-6 |
0.834 |
|
| 2009 |
de Oliveira-Filho AG, Aoto YA, Ornellas FR. New molecular species of potential interest to atmospheric chemistry: isomers on the [H, S2, Br] potential energy surface. The Journal of Physical Chemistry. A. 113: 1397-402. PMID 19146472 DOI: 10.1021/Jp8079793 |
0.823 |
|
| 2009 |
Denis PA, Ornellas FR. Theoretical characterization of hydrogen polyoxides: HOOH, HOOOH, HOOOOH, and HOOO. The Journal of Physical Chemistry. A. 113: 499-506. PMID 19093839 DOI: 10.1021/Jp808795E |
0.413 |
|
| 2009 |
Hermoso W, Ornellas FR. Modelos da Química Quântica no espaço de momento: diferentes representações de um mesmo sistema QuíMica Nova. 32: 2487-2491. DOI: 10.1590/S0100-40422009000900045 |
0.785 |
|
| 2009 |
Ornellas FR. The low-lying electronic states of BeP: a reliable and accurate quantum mechanical prediction Journal of Physics B. 42: 185102. DOI: 10.1088/0953-4075/42/18/185102 |
0.553 |
|
| 2009 |
Aoto YA, de Oliveira-Filho AGS, Ornellas FR. Isomers on the [H, S2, Cl] potential energy surface: A high level investigation Journal of Molecular Structure: Theochem. 902: 90-95. DOI: 10.1016/J.Theochem.2009.02.016 |
0.812 |
|
| 2009 |
Hermoso W, Ornellas FR. Exploring new molecular species on the 1[H, Se, F] singlet potential energy surface: Energetics, structures, IR spectra, and heats of formation Chemical Physics Letters. 479: 201-205. DOI: 10.1016/J.Cplett.2009.08.049 |
0.819 |
|
| 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 |
0.753 |
|
| 2008 |
Hermoso W, Ornellas FR. Predicting new molecular species of potential interest to atmospheric chemistry: The isomers HSI and HIS Chemical Physics Letters. 459: 77-81. DOI: 10.1016/J.Cplett.2008.05.063 |
0.442 |
|
| 2008 |
Alves TV, de Oliveira Filho AGS, Ornellas FR. The reaction of methyl radical with nitrogen atom on the triplet potential energy surface: A CCSD(T)/CBS characterization Chemical Physics Letters. 457: 36-41. DOI: 10.1016/J.Cplett.2008.03.081 |
0.71 |
|
| 2008 |
Ornellas FR. Thiothionyl bromide (SSBr2): The elusive isomer of dibromodisulfane (BrSSBr) Chemical Physics. 344: 95-100. DOI: 10.1016/J.Chemphys.2007.12.001 |
0.409 |
|
| 2007 |
Ornellas FR. Thermochemistry of new molecular species: SBr and HSBr. The Journal of Chemical Physics. 126: 204314. PMID 17552769 DOI: 10.1063/1.2737776 |
0.369 |
|
| 2007 |
Aoto YA, Ornellas FR. Predicting new molecular species of potential interest to atmospheric chemistry: the isomers HSBr and HBrS. The Journal of Physical Chemistry. A. 111: 521-5. PMID 17228901 DOI: 10.1021/Jp0665123 |
0.818 |
|
| 2007 |
Ornellas FR. Isomers on the [S2, F2] potential energy surface: Straightening out experimental and theoretical findings using a high-level theoretical approach Chemical Physics Letters. 448: 24-30. DOI: 10.1016/J.Cplett.2007.09.076 |
0.43 |
|
| 2006 |
Ornellas FR. Radical SBr: a challenge to spectroscopists? The Journal of Chemical Physics. 125: 114314. PMID 16999481 DOI: 10.1063/1.2353827 |
0.545 |
|
| 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 |
0.696 |
|
| 2006 |
Ueno LT, Marim L, Dal Pino A, Ornellas FR, Machado FB. Transition probabilities and spectroscopic properties of the low-lying states of GeC molecule Chemical Physics Letters. 432: 11-16. DOI: 10.1016/J.Cplett.2006.10.022 |
0.798 |
|
| 2006 |
Ueno LT, Machado FB, Ornellas FR. The effect of constraints on the initial steps of adsorption of nitrogen atoms on the silicon surface as modeled by the cluster [Si9H12+N] Chemical Physics. 321: 249-256. DOI: 10.1016/J.Chemphys.2005.08.030 |
0.735 |
|
| 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 |
0.717 |
|
| 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 |
0.698 |
|
| 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 |
0.725 |
|
| 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 |
0.757 |
|
| 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 |
0.727 |
|
| 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 |
0.726 |
|
| 2003 |
Resende SM, Ornellas FR. The reaction of SH with O2: A theoretical high level investigation Physical Chemistry Chemical Physics. 5: 4617-4621. DOI: 10.1039/B308359D |
0.79 |
|
| 2003 |
Resende SM, Ornellas FR. Thermochemistry of atmospheric sulfur compounds Chemical Physics Letters. 367: 489-494. DOI: 10.1016/S0009-2614(02)01738-4 |
0.789 |
|
| 2003 |
Santos LGd, Ornellas FR. Excited doublet and quartet states of SiP: a high level theoretical investigation Chemical Physics. 295: 195-203. DOI: 10.1016/J.Chemphys.2003.09.007 |
0.532 |
|
| 2002 |
Resende SM, Ornellas FR. Enthalpy of Formation of CH3SO and CH3SO2: A Difficult Case in Quantum Chemistry Journal of the Brazilian Chemical Society. 13: 565-569. DOI: 10.1590/S0103-50532002000500004 |
0.805 |
|
| 2002 |
Machado FBC, Resende SM, Ornellas FR. What is so mysterious about the electronic states of SCI Molecular Physics. 100: 699-704. DOI: 10.1080/00268970110090511 |
0.839 |
|
| 2001 |
Ueno LT, Ornellas FR. Structures and energetics of Si3N2 clusters Journal of the Brazilian Chemical Society. 12: 99-108. DOI: 10.1590/S0103-50532001000100014 |
0.752 |
|
| 2001 |
Resende SM, Ornellas FR. Radiative and predissociative lifetimes of the A 2Σ+ state (v′=0,1) of SH and SD: A highly correlated theoretical investigation Journal of Chemical Physics. 115: 2178-2187. DOI: 10.1063/1.1381577 |
0.54 |
|
| 2001 |
Ueno LT, Ornellas FR. Theoretical investigation of the initial steps of the adsorption of N atoms on Si(100)-2×1 Surface Science. 490: L637-L643. DOI: 10.1016/S0039-6028(01)01379-6 |
0.724 |
|
| 2001 |
Resende SM, Ornellas FR. Does SH really react with O3 in the ground state Chemical Physics Letters. 349: 123-130. DOI: 10.1016/S0009-2614(01)01177-0 |
0.841 |
|
| 2001 |
Ornellas FR. Theoretical spectroscopic characterization of the B2Σ+ state of SiP and of the X2Π–B2Σ+ and A2Σ+–B2Σ+ transitions Chemical Physics Letters. 335: 420-426. DOI: 10.1016/S0009-2614(01)00077-X |
0.487 |
|
| 2000 |
Ornellas FR, Resende SM. Theoretical study of the photodissociation cross section of HSCl Journal of Physics B. 33. DOI: 10.1088/0953-4075/33/11/102 |
0.812 |
|
| 2000 |
Resende SM, Ornellas FR. Mechanism and Kinetics of the Reaction between HS and Cl Radicals Journal of Physical Chemistry A. 104: 11934-11939. DOI: 10.1021/Jp001751Q |
0.787 |
|
| 2000 |
Borin AC, Ornellas FR. A theoretical investigation of the A3Π–X3Σ− transition in SO Chemical Physics Letters. 322: 149-156. DOI: 10.1016/S0009-2614(00)00406-1 |
0.714 |
|
| 2000 |
Resende SM, Ornellas FR. Atmospheric reaction between the HS radical and chlorine Chemical Physics Letters. 318: 340-344. DOI: 10.1016/S0009-2614(00)00019-1 |
0.816 |
|
| 2000 |
Ornellas FR. Energetics, structures, bonding, and kinetics of the HSCl-HClS system Theoretical Chemistry Accounts. 103: 469-476. DOI: 10.1007/S002149900080 |
0.475 |
|
| 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 |
0.727 |
|
| 1998 |
ORNELLAS FR, BORIN AC. The hidden facet of the C3 Pi state of SO Molecular Physics. 94: 139-145. DOI: 10.1080/002689798168420 |
0.723 |
|
| 1998 |
Ornellas FR, Borin AC. A theoretical characterization of the quartet states of the SO+ molecular ion The Journal of Chemical Physics. 109: 2202-2209. DOI: 10.1063/1.476788 |
0.747 |
|
| 1998 |
Ornellas FR. Transition moment function, transition probabilities, and radiative lifetimes in the A 1Π–X 1Σ+ system of the CS molecule Chemical Physics Letters. 296: 25-33. DOI: 10.1016/S0009-2614(98)01023-9 |
0.481 |
|
| 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 |
0.749 |
|
| 1997 |
Ornellas FR, Iwata S. Ab Initio Study of the Isomers: HNNSi, HSiNN, and HNSiN. Bulletin of the Chemical Society of Japan. 70: 2057-2062. DOI: 10.1246/Bcsj.70.2057 |
0.402 |
|
| 1997 |
Ornellas FR, Iwata S. A theoretical study of the electronic structure and spectroscopic properties of the low-lying electronic states of the molecule SiB Journal of Chemical Physics. 107: 6782-6794. DOI: 10.1063/1.474920 |
0.536 |
|
| 1997 |
Ornellas FR, Ueno LT, Iwata S. Diazasiline (SiNN): Is there a conflict between experiment and theory? Journal of Chemical Physics. 106: 151-157. DOI: 10.1063/1.473040 |
0.753 |
|
| 1996 |
Ornellas FR, Iwata S. Structures and Energetics of New Nitrogen and Silicon Molecules: An Ab Initio Study of Si2N2 The Journal of Physical Chemistry. 100: 16155-16161. DOI: 10.1021/Jp961432S |
0.439 |
|
| 1996 |
Ornellas FR, Iwata S. Ab Initio Studies of Silicon and Nitrogen Clusters: Cyclic or Linear Si2N? The Journal of Physical Chemistry. 100: 10919-10927. DOI: 10.1021/Jp960255S |
0.414 |
|
| 1995 |
Borin AC, Ornellas FR, Ueno LT. The electric field gradient at the 9Be nucleus in BeC Molecular Physics. 84: 133-140. DOI: 10.1080/00268979500100101 |
0.799 |
|
| 1995 |
Carlos Borin A, Ornellas FR. A theoretical study of the transition moments, Einstein A coefficients, and radiative lifetimes of the lowest triplet states of BeC Chemical Physics. 190: 43-52. DOI: 10.1016/0301-0104(94)00305-T |
0.464 |
|
| 1995 |
Borin AC, Ornellas FR. A theoretical study of the transition probabilities, radiative lifetimes and infrared spectrum of the molecule BeC in its ground state, X3Σ− Journal of Molecular Structure: Theochem. 335: 107-112. DOI: 10.1016/0166-1280(94)03989-X |
0.727 |
|
| 1994 |
Ornellas FR, Valentim ARS. Theoretical Study of the Electronic Structure and Spectroscopic Properties of a New Diatomic Molecule: BeB The Journal of Physical Chemistry. 98: 12570-12578. DOI: 10.1021/J100099A019 |
0.339 |
|
| 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 |
0.714 |
|
| 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 |
0.724 |
|
| 1993 |
Borin AC, Ornellas FR. A theoretical study of the electronic structure and spectroscopic properties of a new diatomic molecule, BeC The Journal of Chemical Physics. 98: 8761-8769. DOI: 10.1063/1.464484 |
0.758 |
|
| 1993 |
Ornellas FR, Machado FBC. A theoretical description of the lowest lying electronic states of the BeH2+ dication Journal of Molecular Structure-Theochem. 282: 43-49. DOI: 10.1016/0166-1280(93)85032-T |
0.536 |
|
| 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 |
0.769 |
|
| 1992 |
Borin AC, Machado FB, Ornellas FR. Nuclear motion dependence of the electric field gradient at the 9Be nucleus in BeH+ Chemical Physics Letters. 196: 417-421. DOI: 10.1016/0009-2614(92)85713-K |
0.624 |
|
| 1991 |
Ornellas FR, Roberto‐Neto O, Borin AC, Machado FBC. On the low‐lying electronic states of the molecule BeN The Journal of Chemical Physics. 95: 9086-9093. DOI: 10.1063/1.461187 |
0.5 |
|
| 1991 |
Machado FBC, Ornellas FR. A theoretical investigation of the low‐lying electronic states of the molecule BeH+ Journal of Chemical Physics. 94: 7237-7244. DOI: 10.1063/1.460207 |
0.514 |
|
| 1991 |
Ornellas FR, Aquino AJA. An ab initio study of the molecules P2O and P2O+ Theoretica Chimica Acta. 79: 105-114. DOI: 10.1007/Bf01127099 |
0.438 |
|
| 1990 |
Machado FBC, Ornellas FR. Theoretical transition probabilities and lifetimes for the BeH+ (A1∑+-X1∑+) band system Journal of Molecular Structure-Theochem. 210: 259-266. DOI: 10.1016/0166-1280(90)80050-X |
0.412 |
|
| 1989 |
Machado FBC, Ornellas FR. A theoretical study of the BeF molecule in the X2Σ+ state Molecular Physics. 67: 1129-1140. DOI: 10.1080/00268978900101681 |
0.518 |
|
| 1987 |
Ornellas FR. Phosphinodifluorophosphine (H2PPF2): Is there a stable gauche conformer? An ab-initio study Journal of Molecular Structure-Theochem. 153: 85-91. DOI: 10.1016/0166-1280(87)85006-6 |
0.371 |
|
| 1986 |
Ornellas FR, Machado FBC. A theoretical study of the infrared transition matrix elements for the X 1Σ+ state of the CH+ and CD+ molecules Journal of Chemical Physics. 84: 1296-1301. DOI: 10.1063/1.450816 |
0.38 |
|
| 1985 |
Ornellas FR. A theoretical study of the (BeH)+ molecule in the A 1Σ+ state Journal of Chemical Physics. 82: 379-383. DOI: 10.1063/1.448756 |
0.498 |
|
| 1985 |
Ornellas FR, Machado FBC. The dipole moment function and spectroscopic constants for the CH+ and CD+ ion-molecules Journal of Molecular Structure-Theochem. 120: 149-156. DOI: 10.1016/0166-1280(85)85102-2 |
0.351 |
|
| 1983 |
Ornellas FR, Stwalley WC, Zemke WT. Radiative transition probabilities, lifetimes, and dipole moments for all vibrational levels in the X 1Σ+ state of the beryllium hydride ion The Journal of Chemical Physics. 79: 5311-5315. DOI: 10.1063/1.445693 |
0.441 |
|
| 1983 |
Ornellas FR. A vibration-rotation analysis of the beryllium hydride ion (BeH)+ in the X1Σ+ state Journal of Molecular Structure-Theochem. 92: 337-345. DOI: 10.1016/0166-1280(83)87011-0 |
0.462 |
|
| 1982 |
Ornellas FR, Hagstrom S. Configuration Interaction: Molecular Orbitals for Accurate Calculations on Diatomics Theoretical Chemistry Accounts. 62: 87-92. DOI: 10.1007/Bf00551056 |
0.808 |
|
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