J
Jan Gerit Brandenburg
Researcher at University College London
Publications - 57
Citations - 4252
Jan Gerit Brandenburg is an academic researcher from University College London. The author has contributed to research in topics: Density functional theory & Crystal structure prediction. The author has an hindex of 26, co-authored 53 publications receiving 3104 citations. Previous affiliations of Jan Gerit Brandenburg include London Centre for Nanotechnology & University of Göttingen.
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Journal ArticleDOI
Dispersion-Corrected Mean-Field Electronic Structure Methods.
TL;DR: This Review describes the recent developments (including some historical aspects) of dispersion corrections with an emphasis on methods that can be employed routinely with reasonable accuracy in large-scale applications.
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Consistent structures and interactions by density functional theory with small atomic orbital basis sets
TL;DR: The new composite scheme (termed PBEh-3c) represents the next member in a hierarchy of "low-cost" electronic structure approaches, mainly free of BSSE and account for most interactions in a physically sound and asymptotically correct manner, and is suggested as a robust "high-speed" computational tool in theoretical chemistry and physics.
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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
B97-3c: A revised low-cost variant of the B97-D density functional method.
TL;DR: A revised version of the well-established B97-D density functional approximation with general applicability for chemical properties of large systems is proposed, based on Becke's power-series ansatz from 1997 and explicitly parametrized by including the standard D3 semi-classical dispersion correction.
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Accurate Modeling of Organic Molecular Crystals by Dispersion-Corrected Density Functional Tight Binding (DFTB)
TL;DR: The semiempirical Hamiltonian with the D3 correction can accurately and efficiently model both solid- and gas-phase inter- and intramolecular interactions at a speed up of 2 orders of magnitude compared to DFT-D.