sigma and pi contributions to the induced magnetic field: Indicators for the mobility of electrons in molecules. - Thomas Heine; Rafael Islas; Gabriel Merino (J. Comput. Chem., 2007)

Recent advances in planar tetracoordinate carbon chemistry. - Gabriel Merino; Miguel A. Méndez-Rojas; Alberto Vela; Thomas Heine (J. Comput. Chem., 2007)

An efficient grid-based scheme to compute QTAIM atomic properties without explicit calculation of zero-flux surfaces. - Juan I. Rodríguez; Andreas M. Köster; Paul W. Ayers; Ana Santos-Valle; Alberto Vela; Gabriel Merino (J. Comput. Chem., 2009)

Bonding, aromaticity, and structure of trigonal dianion metal clusters. - Santanab Giri; Debesh Ranjan Roy; Soma Duley; Arindam Chakraborty; Ramakrishnan Parthasarathi; Munusamy Elango; Ramadoss Vijayaraj; Venkatesan Subramanian 001; Rafael Islas; Gabriel Merino; Pratim Kumar Chattaraj (J. Comput. Chem., 2010)

Bonding analysis of planar hypercoordinate atoms via the generalized BLW-LOL. - Laetitia Bomble; Stephan N. Steinmann; Nancy Perez-Peralta; Gabriel Merino; Clémence Corminboeuf (J. Comput. Chem., 2013)

Structural evolution of small gold clusters doped by one and two boron atoms. - Rafael Grande-Aztatzi; Paulina R. Martínez-Alanis; José Luis Cabellos; Edison Osorio; Ana Martínez; Gabriel Merino (J. Comput. Chem., 2014)

A coupled-cluster study on the noble gas binding ability of metal cyanides versus metal halides (metal = Cu, Ag, Au). - Sudip Pan; Ashutosh Gupta; Ranajit Saha; Gabriel Merino; Pratim Kumar Chattaraj (J. Comput. Chem., 2015)

A hierarchical algorithm for molecular similarity (H-FORMS). - Alonso Ramirez-Manzanares; Joaquín Peña; Jon M. Azpiroz; Gabriel Merino (J. Comput. Chem., 2015)

Structure, stability, and nature of bonding in carbon monoxide bound EX3+ complexes (E = group 14 element; X = H, F, Cl, Br, I). - Manas Ghara; Sudip Pan; Anand Kumar; Gabriel Merino; Pratim Kumar Chattaraj (J. Comput. Chem., 2016)

Structure and stability of noble gas bound EX3+ compounds (E = C, Ge, Sn, Pb; X = H, F, Cl, Br). - Sudip Pan; Diego Moreno; Sreyan Ghosh; Pratim Kumar Chattaraj; Gabriel Merino (J. Comput. Chem., 2016)

B, N-Codoped graphene as catalyst for the oxygen reduction reaction: Insights from periodic and cluster DFT calculations. - Chiara Ricca; Frédéric Labat; Claudia Zavala; Nino Russo; Carlo Adamo; Gabriel Merino; Emilia Sicilia (J. Comput. Chem., 2018)

TS2uRF: A New Method for Sharpening Thermal Infrared Satellite Imagery. - Mario Lillo-Saavedra; Angel García-Pedrero; Gabriel Merino; Consuelo Gonzalo-Martín (Remote. Sens., 2018)

Prediction of Natural Product Classes Using Machine Learning and 13C NMR Spectroscopic Data. - Saúl H. Martínez-Treviño; Víctor Uc-Cetina; María A. Fernández-Herrera; Gabriel Merino (J. Chem. Inf. Model., 2020)

The quest for a bidirectional auxetic, elastic, and enhanced fracture toughness material: Revisiting the mechanical properties of the BeH2 monolayers. - Armando A. Morin-Martinez; Jessica Arcudia; Ximena Zarate; Miguel Eduardo Cifuentes-Quintal; Gabriel Merino (J. Comput. Chem., 2023)

Dismantlement of ammonia upon interaction with Ben (n ≤ 10) clusters. - Manuel Yáñez; Filiberto Ortíz-Chi; Gabriel Merino; Ibon Alkorta (J. Comput. Chem., 2023)