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2020 – today
- 2020
[j8]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:
Pre-exascale accelerated application development: The ORNL Summit experience. IBM J. Res. Dev. 64(3/4): 11:1-11:21 (2020)
2010 – 2019
- 2015
- [j7]Alex Domingo, Celestino Angeli, Coen de Graaf, Vincent Robert:
Electronic reorganization triggered by electron transfer: The intervalence charge transfer of a Fe3+/Fe2+ bimetallic complex. J. Comput. Chem. 36(11): 861-869 (2015) - [j6]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): 95-103 (2015) - 2014
- [j5]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): 1665-1671 (2014) - 2012
- [j4]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): 1748-1761 (2012)
2000 – 2009
- 2009
- [j3]Mikaël Kepenekian, Vincent Robert, Boris Le Guennic, Coen de Graaf:
Energetics of [Fe(NCH)6]2+ via CASPT2 calculations: A spin-crossover perspective. J. Comput. Chem. 30(14): 2327-2333 (2009) - 2008
- [j2]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): 994-1003 (2008) - 2004
- [j1]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): 1234-1241 (2004)
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