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 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
11 2019 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 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 O4 H+ : 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