G
Gilles A. de Wijs
Researcher at Radboud University Nijmegen
Publications - 45
Citations - 2060
Gilles A. de Wijs is an academic researcher from Radboud University Nijmegen. The author has contributed to research in topics: Hydrogen storage & Density functional theory. The author has an hindex of 18, co-authored 38 publications receiving 1762 citations. Previous affiliations of Gilles A. de Wijs include University of Groningen & MESA+ Institute for Nanotechnology.
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Journal ArticleDOI
Report on the sixth blind test of organic crystal-structure prediction methods
Anthony M. Reilly,Richard I. Cooper,Claire S. Adjiman,Saswata Bhattacharya,A. Daniel Boese,Jan Gerit Brandenburg,Peter J. Bygrave,Rita Bylsma,J.E. Campbell,Roberto Car,David H. Case,Renu Chadha,Jason C. Cole,Katherine Cosburn,Katherine Cosburn,Herma M. Cuppen,Farren Curtis,Farren Curtis,Graeme M. Day,Robert A. DiStasio,Robert A. DiStasio,Alexander Dzyabchenko,Bouke P. van Eijck,Dennis M. Elking,Joost A. van den Ende,Julio C. Facelli,Marta B. Ferraro,Laszlo Fusti-Molnar,Christina-Anna Gatsiou,Thomas S. Gee,René de Gelder,Luca M. Ghiringhelli,Hitoshi Goto,Stefan Grimme,Rui Guo,D. W. M. Hofmann,Johannes Hoja,Rebecca K. Hylton,Luca Iuzzolino,Wojciech Jankiewicz,Daniël T. de Jong,John Kendrick,Niek J. J. de Klerk,Hsin-Yu Ko,L. N. Kuleshova,Xiayue Li,Xiayue Li,Sanjaya Lohani,Frank J. J. Leusen,Albert M. Lund,Albert M. Lund,Jian Lv,Yanming Ma,Noa Marom,Noa Marom,Artëm E. Masunov,Patrick McCabe,David P. McMahon,Hugo Meekes,Michael P. Metz,Alston J. Misquitta,Sharmarke Mohamed,Bartomeu Monserrat,Richard J. Needs,Marcus A. Neumann,Jonas Nyman,Shigeaki Obata,Harald Oberhofer,Artem R. Oganov,Anita M. Orendt,Gabriel Ignacio Pagola,Constantinos C. Pantelides,Chris J. Pickard,Chris J. Pickard,Rafał Podeszwa,Louise S. Price,Sarah L. Price,Angeles Pulido,Murray G. Read,Karsten Reuter,Elia Schneider,Christoph Schober,Gregory P. Shields,Pawanpreet Singh,Isaac J. Sugden,Krzysztof Szalewicz,Christopher R. Taylor,Alexandre Tkatchenko,Alexandre Tkatchenko,Mark E. Tuckerman,Mark E. Tuckerman,Mark E. Tuckerman,Francesca Vacarro,Francesca Vacarro,Manolis Vasileiadis,Álvaro Vázquez-Mayagoitia,Leslie Vogt,Yanchao Wang,Rona E. Watson,Gilles A. de Wijs,Jack Yang,Qiang Zhu,Colin R. Groom +102 more
TL;DR: The results of the sixth blind test of organic crystal structure prediction methods are presented and discussed, highlighting progress for salts, hydrates and bulky flexible molecules, as well as on-going challenges.
Journal ArticleDOI
Mixed Magnetism for Refrigeration and Energy Conversion
N.H. Dung,Z.Q. Ou,Luana Caron,L. Zhang,Dinh T. Cam Thanh,Gilles A. de Wijs,Robert D. Groot,K. H. Jürgen Buschow,Ekkes Brück +8 more
TL;DR: In this paper, a new form of magnetism has been discovered: the coexistence of strong and weak magnetism in alternate atomic layers, which can be used for refrigeration and energy conversion.
Journal ArticleDOI
Modeling the polymorphism of pentacene.
TL;DR: A model is developed that rationalizes the size of the interlayer spacing in terms of intralayer shifts of the pentacene molecules along their long molecular axes, which explains the wide variety of interlayer spacings, without distorting the herringbone pattern that is characteristic of many acenes.
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Thermodynamic Stability of Boron: The Role of Defects and Zero Point Motion
TL;DR: D density functional calculations in the generalized gradient approximation are used to study a broad range of possible beta-rhombohedral structures containing interstitial atoms and partially occupied sites within a 105 atoms framework, finding the two most stable structures are practically degenerate in energy and semiconducting.
Journal ArticleDOI
Anisotropy of the mobility of pentacene from frustration
TL;DR: In this article, a large anisotropy of the hole and electron effective masses within the molecular planes is found and the band dispersion of the HOMO and the LUMO is analyzed with the help of a tight-binding (TB) fit.