| Nuclear spin selective torsional states: implications of molecular symmetry S Belz, O Deeb, L González, T Grohmann, D Kinzel, M Leibscher, J Manz, ... Zeitschrift für Physikalische Chemie 227 (6-7), 1021-1048, 2013 | 12 | 2013 |
| Ab initio adiabatic and quasidiabatic potential energy surfaces of lowest four electronic states of the H++ O2 system FGD Xavier, S Kumar The Journal of chemical physics 133 (16), 2010 | 11 | 2010 |
| Role of augmented basis sets and quest for ab initio performance/cost alternative to Kohn–Sham density functional theory M Martinez Gonzalez, FGD Xavier, J Li, LA Montero-Cabrera, ... The Journal of Physical Chemistry A 124 (1), 126-134, 2019 | 10 | 2019 |
| Modelling adiabatic cusps in via 2× 2 diabatic matrix FGD Xavier, AJC Varandas Molecular Physics 119 (10), e1904157, 2021 | 9 | 2021 |
| Global Potential Energy Surface for HO2+ Using the CHIPR Method FGD Xavier, MM González, AJC Varandas The Journal of Physical Chemistry A 123 (8), 1613-1621, 2019 | 9 | 2019 |
| Ab initio ground and the first excited adiabatic and quasidiabatic potential energy surfaces of H++ CO system FG DX, S Kumar Chemical Physics 373 (3), 211-218, 2010 | 9 | 2010 |
| Accurate ab initio potential for HO2+: CBS extrapolated energies and direct-fit diatomic curves FGD Xavier, M Martinez-Gonzalez, AJC Varandas Chemical Physics Letters 691, 421-430, 2018 | 7 | 2018 |
| Communication: Ab initio study of O4H+: A tracer molecule in the interstellar medium? GD Xavier, MI Bernal-Uruchurtu, R Hernández-Lamoneda The Journal of Chemical Physics 141 (8), 2014 | 7 | 2014 |
| Quantum dynamics of collisions FGD Xavier, S Kumar Physical Review A 83 (4), 042709, 2011 | 6 | 2011 |
| Nonadiabatic Dynamics on the Two Coupled Electronic PESs: The H+ + O2 System FGD Xavier J. Phys. Chem. A 114 (38), 10357–10366, 2010 | 6 | 2010 |
| Ab initio study of the O 4 H+ novel species: spectroscopic fingerprints to aid its observation FGD Xavier, R Hernández-Lamoneda Physical Chemistry Chemical Physics 17 (24), 16023-16032, 2015 | 5 | 2015 |
| Combined Modelling of Triply Paired Electronic States of HO2+ ion with 3 Symmetry using Coupled Eigen Model FGD Xavier ChemPhysChem 24 (15), e202200909, 2023 | 4 | 2023 |
| M-CHIPR: A Mathematica program for constructing multi-state coupled adiabatic potential energy functions in triatomic molecule using many body partitioning approach GD Xavier Computer Physics Communications 278, 108419, 2022 | 3 | 2022 |
| A simultaneous Eigen valued expression to model the three coupled electronic states with triply and doubly degenerate seams together I FGD Xavier International Journal of Quantum Chemistry 123 (20), e27199, 2023 | 2 | 2023 |
| Scattering Resonances in Low-Energy H+ + CO Collisions F George, TJ Kumar, S Kumar Indian Journal of Physics 81, 889-900, 2007 | 2 | 2007 |
| Erratum: “Communication: Ab initio study of O4H+: A tracer molecule in the interstellar medium?” [J. Chem. Phys. 141, 081101 (2014)] GD Xavier, MI Bernal-Uruchurtu, R Hernández-Lamoneda The Journal of Chemical Physics 141 (10), 109901, 2014 | 1 | 2014 |
| Nonadiabatic Dynamics on the Two Coupled Electronic PESs: The H++ O-2 System F George, D Xavier Journal of Physical Chemistry A 114 (38), 10357-10366, 2010 | 1 | 2010 |
| A close look at the intricacies of the simultaneous triple valued analytical function having the potential to account for the presence of higher order seams, namely three … FGD Xavier Computational and Theoretical Chemistry 1235, 114563, 2024 | | 2024 |
| A discussion on the properties of the simultaneous triple-valued function whose job is to fit the PESs with triply and doubly degenerate seams together FGD Xavier Molecular Physics, e2304105, 2024 | | 2024 |
| NONADIABATIC COLLISIONS OF PROTON WITH CO AND O2 MOLECULES: A QUANTUM MECHANICAL STUDY FGD Xavier | | 2010 |
