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
15 2019 Modelling adiabatic cusps in via 2× 2 diabatic matrix FGD Xavier, AJC Varandas
Molecular Physics 119 (10), e1904157, 2021
12 2021 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 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
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 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
10 2018 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 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 Combined Modelling of Triply Paired Electronic States of HO2 + ion with 3 Symmetry using Coupled Eigen Model FGD Xavier
ChemPhysChem 24 (15), e202200909, 2023
6 2023 Quantum dynamics of FGD Xavier, S Kumar
Physical Review A—Atomic, Molecular, and Optical Physics 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 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
5 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
5 2022 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 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), 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 The presence of triple degeneracy in molecular potential energy surfaces can now be modelled using newly found analytical function FGD Xavier
Molecular Physics, e2398138, 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 122 (14), e2304105, 2024
2024 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