A discrepancy between experimental and theoretical thermochemical characterization of some oxygen fluorides M Kieninger, M Segovia, ON Ventura Chemical physics letters 287 (5-6), 597-600, 1998 | 33 | 1998 |
SVECV‐f12: benchmark of a composite scheme for accurate and cost effective evaluation of reaction barriers ON Ventura, M Kieninger, A Katz, M Vega‐Teijido, M Segovia, K Irving International Journal of Quantum Chemistry 121 (18), e26745, 2021 | 19 | 2021 |
Density functional and G2 study of the strength of the OH bond in CF3OH M Segovia, ON Ventura Chemical physics letters 277 (5-6), 490-496, 1997 | 17 | 1997 |
Reinvestigation of the deceptively simple reaction of toluene with OH and the fate of the benzyl radical: the “hidden” routes to cresols and benzaldehyde Z Salta, AM Kosmas, ME Segovia, M Kieninger, N Tasinato, V Barone, ... The Journal of Physical Chemistry A 124 (28), 5917-5930, 2020 | 15 | 2020 |
Density functional computational thermochemistry: Accurate determination of the enthalpy of formation of perfluoropropane from DFT and ab initio calculations on isodesmic reactions ON Ventura, M Segovia Chemical physics letters 403 (4-6), 378-384, 2005 | 15 | 2005 |
Isomerization and Fragmentation Reactions on the [C2SH4] Potential Energy Surface: The Metastable Thione S-Methylide Isomer Z Salta, ME Segovia, A Katz, N Tasinato, V Barone, ON Ventura The Journal of Organic Chemistry 86 (3), 2941-2956, 2021 | 12 | 2021 |
Density functional and chemical model study of the competition between methyl and hydrogen scission of propane and β-scission of the propyl radical ME Segovia, K Irving, ON Ventura Marco Antonio Chaer Nascimento: A Festschrift from Theoretical Chemistry …, 2014 | 9 | 2014 |
A reinvestigation of the deceptively simple reaction of toluene with OH, and the fate of the benzyl radical: a combined thermodynamic and kinetic study on the competition … Z Salta, AM Kosmas, ME Segovia, M Kieninger, ON Ventura, V Barone Theoretical Chemistry Accounts 139 (7), 112, 2020 | 7 | 2020 |
Correcting the experimental enthalpies of formation of some members of the biologically significant sulfenic acids family ON Ventura, M Segovia, M Vega-Teijido, A Katz, M Kieninger, N Tasinato, ... The Journal of Physical Chemistry A 126 (36), 6091-6109, 2022 | 5 | 2022 |
Computational chemistry tools for the study of environmental chemistry problems ON Ventura, ME Segovia, MP Badenes, M Kieninger, F Bottinelli, K Irving New Developments in Quantum Chemistry, 109-164, 2009 | 2 | 2009 |
Diffusion and reptation quantum Monte Carlo study of the NaK molecule ME Segovia, ON Ventura Molecular Physics 117 (6), 813-822, 2019 | 1 | 2019 |
Accuracy of enthalpies of formation of hydrocarbons using the SVECV-f12 protocol and comparison to other composite methods M Vega-Teijido, ME Segovia, M Kieninger, ON Ventura The Journal of Chemical Thermodynamics 189, 107197, 2024 | | 2024 |
Isomerization and Fragmentation Reactions on the [C₂SH₄] Potential Energy Surface: The Metastable Thione S-Methylide Isomer Z Salta, ME Segovia, A Katz, N Tasinato, V Barone, ON Ventura | | 2021 |
A Quantum Monte Carlo Study of the OH bond strength in CF3O M Segovia, O Ventura | | |