Coen de Graaf

According to our database, Coen de Graaf authored at least 8 papers between 2004 and 2020.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of three.

2020

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, Wayne Joubert, R. K. Kathir, Jeff Larkin, Ying Wai Li, Dmitry I. Lyakh, O. E. Bronson Messer, Matthew R. Norman, Joseph C. Oefelein, Ramanan Sankaran, Andreas F. Tillack, Ashleigh L. Barnes, Lucas Visscher, Jack C. Wells, Meilani Wibowo

IBM J. Res. Dev., 2020

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

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

2014

Improving the calculation of magnetic coupling constants in MRPT methods.

Mariano Spivak, Celestino Angeli, Carmen Jiménez Calzado, Coen de Graaf

J. Comput. Chem., 2014

2012

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

2009

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

2008

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

2004

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