Putting error bars on the Ab Initio theoretical estimates of the magnetic coupling constants: The parent compounds of superconducting cuprates as a case study. - David Muñoz; Coen de Graaf; Francesc Illas (J. Comput. Chem., 2004)

On the applicability of multireference second-order perturbation theory to study weak magnetic coupling in molecular complexes. - Núria Queralt; David Taratiel; Coen de Graaf; Rosa Caballol; Renzo Cimiraglia; Celestino Angeli (J. Comput. Chem., 2008)

Energetics of [Fe(NCH)6]2+ via CASPT2 calculations: A spin-crossover perspective. - Mikaël Kepenekian; Vincent Robert; Boris Le Guennic; Coen de Graaf (J. Comput. Chem., 2009)

Rationalization of the behavior of M2(CH3CS2)4I (M = Ni, Pt) chains at room temperature from periodic density functional theory and ab initio cluster calculations. - Zahra Tabookht; Xavier López; Coen de Graaf; Nathalie Guihéry; Nicolas Suaud; Nadia Benamor (J. Comput. Chem., 2012)

Improving the calculation of magnetic coupling constants in MRPT methods. - Mariano Spivak; Celestino Angeli; Carmen Jiménez Calzado; Coen de Graaf (J. Comput. Chem., 2014)

Electronic reorganization triggered by electron transfer: The intervalence charge transfer of a Fe3+/Fe2+ bimetallic complex. - Alex Domingo; Celestino Angeli; Coen de Graaf; Vincent Robert (J. Comput. Chem., 2015)

Managing the Computational Chemistry Big Data Problem: The ioChem-BD Platform. - M. Álvarez-Moreno; Coen de Graaf; N. López; Feliu Maseras; Josep M. Poblet; Carles Bo (J. Chem. Inf. Model., 2015)

Pre-exascale accelerated application development: The ORNL Summit experience. - Lixiang Luo; Tjerk P. Straatsma; Luis Enrique Aguilar-Suárez; Ria Broer; Dmytro Bykov; Eduardo F. D'Azevedo; Shirin S. Faraji; Kalyana C. Gottiparthi; Coen de Graaf; James Austin Harris; Remco W. A. Havenith; Hans Jørgen Aagard Jensen; et al. (IBM J. Res. Dev., 2020)