Electronic and geometric structure analysis of neutral and anionic alkali metal complexes of the CX series (X = O, S, Se, Te, Po): The case of M(CX) n = 1-4 (M = Li, Na) and their dimers. - Isuru R. Ariyarathna; Evangelos Miliordos (J. Comput. Chem., 2019)

Electronic and geometric structure analysis of neutral and anionic metal nitric chalcogens: The case of MNX series (M=Li, Na, Be and X=O, S, Se, Te). - Isuru R. Ariyarathna; Evangelos Miliordos (J. Comput. Chem., 2019)

Exploiting Ligand Additivity for Transferable Machine Learning of Multireference Character Across Known Transition Metal Complex Ligands. - Chenru Duan; Adriana J. Ladera; Julian C.-L. Liu; Michael G. Taylor; Isuru R. Ariyarathna; Heather J. Kulik (CoRR, 2022)

Ab initio exploration of low-lying electronic states of linear and bent MNX+ (M = Ca, Sr, Ba, Ra; X = O, S, Se, Te, Po) and their origins. - Isuru R. Ariyarathna (J. Comput. Chem., 2024)

Ground and excited electronic structures of electride and alkalide units: The cases of Metal-Tren, -Azacryptand, and -TriPip222 complexes. - Isuru R. Ariyarathna (J. Comput. Chem., 2024)