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Journal Articles

Analytical nonadiabatic coupling and state-specific energy gradient for the crystal field Hamiltonian describing lanthanide single-ion magnets

Vsevolod D. Dergachev, Daria D. Nakritskaia, Yuri Alexeev, Alejandro Gaita-Ariño, Sergey A. Varganov

J. Chem. Phys. 159, 184111 (2023)

https://doi.org/10.1063/5.0168996

Published: November 2023

View article titled, Analytical nonadiabatic coupling and state-specific energy gradient for the crystal field Hamiltonian describing lanthanide single-ion magnets

Includes: Supplementary data

Journal Articles

Exact two-component theory becoming an efficient tool for NMR shieldings and shifts with spin–orbit coupling

Yannick J. Franzke, Christof Holzer

J. Chem. Phys. 159, 184102 (2023)

https://doi.org/10.1063/5.0171509

Published: November 2023

View article titled, Exact two-component theory becoming an efficient tool for NMR shieldings and shifts with spin–orbit coupling

Includes: Supplementary data

Journal Articles

A route to high-accuracy ab initio description of electronic excited states in high-spin lanthanide-containing species: A case study of GdO

Alexander N. Smirnov, Victor G. Solomonik

J. Chem. Phys. 159, 164304 (2023)

https://doi.org/10.1063/5.0173916

Published: October 2023

View article titled, A route to high-accuracy <em>ab initio</em> description of electronic excited states in high-spin lanthanide-containing species: A case study of GdO

Includes: Supplementary data

Journal Articles

First-principles study of luminescence and electronic properties of Ce-doped Y₂SiO₅

Amin Mirzai, Aylin Ahadi

J. Chem. Phys. 159, 164301 (2023)

https://doi.org/10.1063/5.0165432

Published: October 2023

View article titled, First-principles study of luminescence and electronic properties of Ce-doped Y<sub>2</sub>SiO<sub>5</sub>