International Journal of Quantum Chemistry
Journal Abbreviation: INT J QUANTUM CHEM
ISSN: 0020-7608
Publisher: Wiley-Blackwell
Publications (22)
Half-Projected Hartree-Fock method: History and application to excited states of the same symmetry as the ground state (2022)
Ruiz MB
Journal article, Review article
Exponentially correlated Hylleraas-configuration interaction studies of atomic systems. II. Non-relativistic energies of the 1 S-1 through 6 S-1 states of the Li+ ion (2021)
Sims JS, Padhy B, Ruiz MB
Journal article
pysisyphus: Exploring potential energy surfaces in ground and excited states (2021)
Steinmetzer J, Kupfer S, Gräfe S
Journal article
Exponentially correlated Hylleraas-configuration interaction nonrelativistic energy of the 1S ground state of the helium atom (2020)
Sims JS, Padhy B, Ruiz MB
Journal article
Toward separation of hydrogen isotopologues by exploiting zero-point energy difference at strongly attractive adsorption site models (2018)
Wulf T, Heine T
Journal article
Water exchange rates and mechanisms in tetrahedral [Be(H2O)(4)](2+) and [Li(H2O)(4)](+) complexes using DFT methods and cluster-continuum models (2016)
Regueiro-Figueroa M, Esteban-Gomez D, Pujales Paradela R, Caneda-Martínez L, de Blas A, Platas-Iglesias C
Journal article
Improved parameterization of the quantum harmonic oscillator model based on localized wannier functions to describe Van der Waals interactions in density functional theory (2016)
Partovi-Azar P, Berg M, Sanna S, Kühne TD
Journal article
Resonating valence bond quantum Monte Carlo: Application to the ozone molecule (2015)
Azadi S, Singh R, Kühne TD
Journal article
Reaction cycles and poisoning in catalysis by gold clusters: A thermodynamics approach (2014)
Beret EC, Van Wijk MM, Ghiringhelli LM
Journal article
Electronic energy functionals: Levy-Lieb principle within the ground state path integral quantum Monte Carlo (2013)
Delle Site L, Ghiringhelli LM, Ceperley DM
Journal article