David H. Case
University of Southampton
6 Papers
David H. Case is an academic researcher from University of Southampton. The author has contributed to research in topics: Crystal structure prediction & Hydrogen bond. The author has an hindex of 6, co-authored 6 publications. Previous affiliations of David H. Case include University College London.
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Papers
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.
Convergence Properties of Crystal Structure Prediction by Quasi-Random Sampling
TL;DR: This paper restricts ourselves to rigid organic molecules and builds trial crystal packings as starting points for local lattice energy minimization and describes a method to match instances of the same structure, which is used to measure the convergence of the packing search toward completeness.
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Substituent interference on supramolecular assembly in urea gelators: synthesis, structure prediction and NMR
Francesca Piana,David H. Case,Susana M. Ramalhete,Giuseppe Pileio,M. Facciotti,Graeme M. Day,Yaroslav Z. Khimyak,Jesús Angulo,Richard C. D. Brown,Philip A. Gale +9 more
TL;DR: The combination of unbiased structure prediction calculations with NMR is proposed as a powerful approach to investigate the supramolecular arrangement in gel fibres and help understand the relationships between molecular structure and gel formation.
Is the equilibrium composition of mechanochemical reactions predictable using computational chemistry
TL;DR: Two previously characterised base-catalysed metathesis reactions between aromatic disulfides are studied using crystal structure prediction methods and lattice energy calculations that combine molecular electronic structure methods with anisotropic atom-atom potentials to show promise as a base on which to build more accurate and reliable approaches.
Co-crystallisation of cytosine with 1,10-phenanthroline: computational screening and experimental realisation
TL;DR: In this article, the nucleobases adenine, thymine, guanine, and cytosine were co-crystallised with 1,10-phenanthroline by ball milling and solvent evaporation methods.