Coen de Graaf

Publication Activity (10 Years)

Years Active: 2004-2020
Publications (10 Years): 1

Top Topics

Computationally Intensive

Computational Chemistry

Database Interface

Top Venues

J. Comput. Chem.

IBM J. Res. Dev.

J. Chem. Inf. Model.

Publications

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, J. 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
Pre-exascale accelerated application development: The ORNL Summit experience. IBM J. Res. Dev. 64 (3/4) (2020)
M. Álvarez-Moreno, Coen de Graaf, N. López, Feliu Maseras, Josep M. Poblet, Carles Bo
Managing the Computational Chemistry Big Data Problem: The ioChem-BD Platform. J. Chem. Inf. Model. 55 (1) (2015)
Alex Domingo, Celestino Angeli, Coen de Graaf, Vincent Robert
bimetallic complex. J. Comput. Chem. 36 (11) (2015)
Mariano Spivak, Celestino Angeli, Carmen Jiménez Calzado, Coen de Graaf
Improving the calculation of magnetic coupling constants in MRPT methods. J. Comput. Chem. 35 (23) (2014)
Zahra Tabookht, Xavier López, Coen de Graaf, Nathalie Guihéry, Nicolas Suaud, Nadia Benamor
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. J. Comput. Chem. 33 (21) (2012)
Mikaël Kepenekian, Vincent Robert, Boris Le Guennic, Coen de Graaf
via CASPT2 calculations: A spin-crossover perspective. J. Comput. Chem. 30 (14) (2009)
Núria Queralt, David Taratiel, Coen de Graaf, Rosa Caballol, Renzo Cimiraglia, Celestino Angeli
On the applicability of multireference second-order perturbation theory to study weak magnetic coupling in molecular complexes. J. Comput. Chem. 29 (6) (2008)
David Muñoz, Coen de Graaf, Francesc Illas
Putting error bars on the Ab Initio theoretical estimates of the magnetic coupling constants: The parent compounds of superconducting cuprates as a case study. J. Comput. Chem. 25 (10) (2004)