Sitkiewicz SP, Dávalos JZ, Notario R, Oliva JM, Saiz-Lopez A, Alcoba DR, Oña OB, Roca-Sanjuán D. Ab initio quantum-chemical computations of the electronic states in HgBr₂ and IBr: Molecules of interest on the Earth's atmosphere.J. Chem. Phys. 145 (2016) 244304 (1-14).

Oliva JM, Francés-Monerris A, Roca-Sanjuán D. Boron: The fifth element. Chapter 4: Quantum chemistry of excited states in polyhedral boranes.Chall.Adv. Comp. Chem. Phys. 20 (2016) 97-119.

DávalosJZ, Lima CFRAC, Silva AMS, Santos LMNBF, Erra-Balsells R, Salum ML: Energetics of neutral and deprotonated (Z)-cinnamic acid. J. Chem. Thermodyn. 95 (2016) 195-201.

Dávalos JZ, Guerrero A, Valderrama-Negrón AC, Romero V, Lago AF. Energetics and structural properties of neutral and deprotonated phenyl carbinols. J. Chem. Thermodyn. 97 (2016) 315-321.

Abboud JLM, Alkorta I, Dávalos JZ, Koppel IA, Koppel I, Lenoir D, Martínez S, Mishima M. The Thermodynamic Stability of Adamantylideneadamantane and Its Proton- andElectron-Exchanges. Comparison with Simple Alkenes.Bull. Chem. Soc. Jpn. 89 (2016) 762-769.

Alcoba DR, Oña OB, Massaccesi GE, Torre A, Laín L, Notario R, Oliva JM. Molecular Magnetism in closo-AzadodecaboraneSupericosahedrons. Mol. Phys. 114 (2016) 400-406.

Lomba E, Bores C, Notario R, Sánchez-Gil V. An Integral Equation and Simulation Study of Hydrogen Inclusions in a Molecular Crystal of Short-capped Nanotubes. J. Phys.: Condens. Matter 28 (2016) 344006.

Oliveira JASA, Freitas VSL, Notario R, Ribeiro da Silva MDMC, Monte MJS. Thermodynamic Properties of 2,7-di-tert-Butylfluorene – An Experimental and Computational Study. J. Chem. Thermodyn. 101 (2016) 115-122.

Rosenfeld VR, Dobrynin AA, Oliva JM, Rué J. Pentagonal chains and annuli as models for designing nanostructures from cages.J. Math. Chem. 54 (2016) 765-776.

Ruiz P, Castro M, López S, Zapata A, Quijano J, Notario R. Computational Study of the Thermal Decomposition of 2-Methylbutyraldehyde and 2-Pentanone through Retro-Ene Reactions. Struct. Chem. 27 (2016) 1373-1381.

Juaristi E, Notario R. Theoretical Evidence for the Relevance of n(F) →σ*(C-X) (X = H, C, O, S) Stereoelectronic Interactions. J. Org. Chem. 81 (2016) 1192-1197.

                 Vélez E, Ruiz P, Quijano J, Notario R. Gas-Phase Elimination Reaction of Ethyl(5-cyanomethyl-1,3,4-thiadiazol-2-yl)carbamate: A Computational Study. Int. J. Chem. Kinet. 48 (2016) 23-31.