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Unraveling the electronic structure of LuH, LuN, and LuNH: building blocks of new materials

https://doi.org/10.1039/D4CP00533C

Almeida, Nuno_M S; Welch, Bradley K; North, Sasha C; Wilson, Angela K (March 2024, Physical Chemistry Chemical Physics)

The discrepancy in single referenceversusmultireference guess orbitals in the strongly correlated LuN.
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Ab initio composite strategies and multireference approaches for lanthanide sulfides and selenides

https://doi.org/10.1063/5.0094367

S. Almeida, Nuno M.; Melin, Timothé R.; North, Sasha C.; Welch, Bradley K.; Wilson, Angela K. (July 2022, The Journal of Chemical Physics)

The f-block ab initio correlation consistent composite approach was used to predict the dissociation energies of lanthanide sulfides and selenides. Geometry optimizations were carried out using density functional theory and coupled cluster singles, doubles, and perturbative triples with one- and two-component Hamiltonians. For the two-component calculations, relativistic effects were accounted for by utilizing a third-order Douglas–Kroll–Hess Hamiltonian. Spin–orbit coupling was addressed with the Breit–Pauli Hamiltonian within a multireference configuration interaction approach. The state averaged complete active space self-consistent field wavefunctions obtained for the spin–orbit coupling energies were used to assign the ground states of diatomics, and several diagnostics were used to ascertain the multireference character of the molecules.
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Super ccCA (s-ccCA): an approach for accurate transition metal thermochemistry

https://doi.org/10.1080/00268976.2021.1963001

Welch, Bradley K.; Almeida, Nuno M.; Wilson, Angela K. (November 2021, Molecular Physics)

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Predicting Bond Dissociation Energies and Bond Lengths of Coordinatively Unsaturated Vanadium–Ligand Bonds

https://doi.org/10.1021/acs.jpca.0c06519

Bao, Junwei Lucas; Welch, Bradley K.; Ulusoy, Inga S.; Zhang, Xin; Xu, Xuefei; Wilson, Angela K.; Truhlar, Donald G. (November 2020, The Journal of Physical Chemistry A)
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