Coen de Graaf

Managing the Computational Chemistry Big Data Problem: The <b>ioChem-BD</b> Platform

Coen de Graaf, Núria López, Feliu Maseras et al. · Journal of Chemical Information and Modeling · 2014 · 625 citations · Full text

Natural Sciences, Chemistry, Computer Science +10

Universal Theoretical Approach to Extract Anisotropic Spin Hamiltonians

Rémi Maurice, Roland Bastardis, Coen de Graaf et al. · Journal of Chemical Theory and Computation · 2009 · 345 citations

Natural Sciences, Chemistry, Physics +17

The OpenMolcas <i>Web</i> : A Community-Driven Approach to Advancing Computational Chemistry

Giovanni Li Manni, Ignacio Fdez. Galván, Ali Alavi et al. · Journal of Chemical Theory and Computation · 2023 · 342 citations · Full text

Natural Sciences, Chemistry, Computational Chemistry +15

Magnetic coupling in biradicals, binuclear complexes and wide-gap insulators: a survey of ab initio wave function and density functional theory approaches

Francesc Illas, Coen de Graaf, Vincenzo Barone · Theoretical Chemistry Accounts · 2000 · 284 citations

Natural Sciences, Chemistry, Physics +17

Artificial chemical and magnetic structure at the domain walls of an epitaxial oxide

S. Farokhipoor, César Magén, Sriram Venkatesan et al. · Nature · 2014 · 177 citations · Full text

Natural Sciences, Materials Science, Physics +17