International Journal of Quantum Chemistry
Benchmarking PES‐Learn’s machine learning models predicting accurate potential energy surface for quantum scattering
International Journal of Quantum Chemistry, Volume 123, Issue 1, January 5, 2023.
International Journal of Quantum Chemistry
Modified explicitly correlated Fock‐space coupled‐cluster method for modeling confined molecular systems
International Journal of Quantum Chemistry, Volume 123, Issue 1, January 5, 2023.
International Journal of Quantum Chemistry
Multipole polarizabilities of spherically confined hydrogen atom and positronium in screened Coulomb potential
International Journal of Quantum Chemistry, Volume 123, Issue 1, January 5, 2023.
International Journal of Quantum Chemistry
Si6C18: A bispentalene derivative with two planar tetracoordinate carbons
International Journal of Quantum Chemistry, Volume 123, Issue 1, January 5, 2023.
International Journal of Quantum Chemistry
A theoretical investigation of ZnZn and BeBe one electron bond
International Journal of Quantum Chemistry, Volume 123, Issue 1, January 5, 2023.
International Journal of Quantum Chemistry
Constraint‐based analysis of a physics‐guided kinetic energy density expansion
International Journal of Quantum Chemistry, Volume 123, Issue 1, January 5, 2023.
International Journal of Quantum Chemistry
Large half‐metallic band gap in a new series CoRhZrZ (Z = Pb, B, Ga, In, Al, Sn, Si) quaternary Heusler
International Journal of Quantum Chemistry, Volume 122, Issue 24, December 15, 2022.
International Journal of Quantum Chemistry
Qubit unitary coupled cluster with generalized single and paired double excitations ansatz for variational quantum eigensolver
International Journal of Quantum Chemistry, Volume 122, Issue 24, December 15, 2022.
International Journal of Quantum Chemistry
Geometric evolution, electronic structure, and vibrational properties of ScGen− (n = 6–17) anion clusters: A DFT insight
International Journal of Quantum Chemistry, Volume 122, Issue 24, December 15, 2022.
International Journal of Quantum Chemistry
Tuning the photophysical properties of BODIPY dyes used in DSSCs as predicted by double‐hybrid TD‐DFT: The role of the methyl substituents
International Journal of Quantum Chemistry, Volume 122, Issue 24, December 15, 2022.