Applications of graph theory and topology for the study of aromaticity in inorganic compounds. - R. B. King (J. Chem. Inf. Comput. Sci., 1992)

The role of toroidal and cylindrical chemical bonding manifolds in coinage metal and mercury clusters. - R. B. King (J. Chem. Inf. Comput. Sci., 1994)

Carbon networks on cubic infinite periodic minimal surfaces. - Robert Bruce King (Discrete Mathematical Chemistry, 1998)

Negative Curvature Surfaces in Chemical Structures. - R. B. King (J. Chem. Inf. Comput. Sci., 1998)

Chemical Structure and Superconductivity. - R. B. King (J. Chem. Inf. Comput. Sci., 1999)

Aromaticity in Transition Metal Oxide Structures. - R. B. King (J. Chem. Inf. Comput. Sci., 2001)

Novel highly symmetrical trivalent graphs which lead to negative curvature carbon and boron nitride chemical structures. - R. B. King (Discret. Math., 2002)

Molybdatricarbaboranes as examples of isocloso metallaborane deltahedra with three carbon vertices. - Alexandru Lupan; Robert Bruce King (J. Comput. Chem., 2016)

Bis(azulene) "submarine" metal dimer sandwich compounds (C10H8)2M2 (M = Ti, V, Cr, Mn, Fe, Co, Ni): Parallel and opposed orientations. - Hong-Yan Wang; Hui Wang; Robert Bruce King; Henry F. Schaefer III (J. Comput. Chem., 2016)

Evaluation of bonding, electron affinity, and optical properties of M@C28 (M = Zr, Hf, Th, and U): Role of d- and f-orbitals in endohedral fullerenes from relativistic DFT calculations. - Alvaro Muñoz-Castro; Robert Bruce King (J. Comput. Chem., 2017)

On the formation of smaller p-block endohedral fullerenes: Bonding analysis in the E@C20 (E = Si, Ge, Sn, Pb) series from relativistic DFT calculations. - Alvaro Muñoz-Castro; Robert Bruce King (J. Comput. Chem., 2017)

Revisit of large-gap Si16 clusters encapsulating group-IV metal atoms (Ti, Zr, Hf). - Xue Wu; Si Zhou; Xiaoming Huang; Maodu Chen; Robert Bruce King; Jijun Zhao (J. Comput. Chem., 2018)

Lantern-type dinickel complexes: An exploration of possibilities for nickel-nickel bonding with bridging bidentate ligands. - Derek R. Langstieh; Richard H. Duncan Lyngdoh; Robert Bruce King; Henry F. Schaefer III (J. Comput. Chem., 2023)