A QTAIM-based energy partitioning for understanding the physical origin of conformational preferences: Application to the Z effect in O=C-X-R and related units. - David Ferro-Costas; Nicolás Otero; Ana M. Graña; Ricardo A. Mosquera (J. Comput. Chem., 2012)

Chemical reactivity in the framework of pair density functional theories. - Nicolás Otero; Marcos Mandado (J. Comput. Chem., 2012)

Significant nonlinear-optical switching capacity in atomic clusters built from silicon and lithium: A combined ab initio and density functional study. - Panaghiotis Karamanis; Nicolás Otero; Claude Pouchan; Juan José Torres; William Tiznado; Aggelos Avramopoulos; Manthos G. Papadopoulos (J. Comput. Chem., 2014)

Hirshfeld-based intrinsic polarizability density representations as a tool to analyze molecular polarizability. - Nicolás Otero; Christian Van Alsenoy; Claude Pouchan; Panaghiotis Karamanis (J. Comput. Chem., 2015)

Potential Application of h-BNC Structures in SERS and SEHRS Spectroscopies: A Theoretical Perspective. - Sara Gil-Guerrero; Nicolás Otero; Marta Queizán; Marcos Mandado Alonso (Sensors, 2019)