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Marcus A. Neumann
Researcher at Symyx Technologies
Publications - 41
Citations - 3561
Marcus A. Neumann is an academic researcher from Symyx Technologies. The author has contributed to research in topics: Crystal structure prediction & Crystal structure. The author has an hindex of 23, co-authored 39 publications receiving 3089 citations. Previous affiliations of Marcus A. Neumann include Paris Descartes University.
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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
Significant progress in predicting the crystal structures of small organic molecules--a report on the fourth blind test.
Graeme M. Day,Timothy G. Cooper,Aurora J. Cruz-Cabeza,Katarzyna E. Hejczyk,Herman L. Ammon,Stephan X. M. Boerrigter,Jeffrey S. Tan,Raffaele Guido Della Valle,Elisabetta Venuti,Jovan Jose,Shridhar R. Gadre,Gautam R. Desiraju,Tejender S. Thakur,Bouke P. van Eijck,Julio C. Facelli,Victor E. Bazterra,Marta B. Ferraro,D. W. M. Hofmann,Marcus A. Neumann,Frank J. J. Leusen,John Kendrick,Sarah L. Price,Alston J. Misquitta,Panagiotis G. Karamertzanis,Gareth W. A. Welch,Harold A. Scheraga,Yelena A. Arnautova,Martin U. Schmidt,Jacco van de Streek,Alexandra K. Wolf,Bernd Schweizer +30 more
TL;DR: The results reflect important improvements in modelling methods and suggest that, at least for the small and fairly rigid types of molecules included in this blind test, such calculations can be constructively applied to help understand crystallization and polymorphism of organic molecules.
Journal ArticleDOI
Towards crystal structure prediction of complex organic compounds--a report on the fifth blind test.
David A. Bardwell,Claire S. Adjiman,Yelena A. Arnautova,Ekaterina V. Bartashevich,Stephan X. M. Boerrigter,Doris E. Braun,Aurora J. Cruz-Cabeza,Aurora J. Cruz-Cabeza,Graeme M. Day,Raffaele Guido Della Valle,Gautam R. Desiraju,Bouke P. van Eijck,Julio C. Facelli,Marta B. Ferraro,Damián A. Grillo,Matthew Habgood,D. W. M. Hofmann,Fridolin Hofmann,K. V. Jovan Jose,Panagiotis G. Karamertzanis,Andrei V. Kazantsev,John Kendrick,L. N. Kuleshova,Frank J. J. Leusen,Andrey V. Maleev,Alston J. Misquitta,Sharmarke Mohamed,Richard J. Needs,Marcus A. Neumann,Denis Nikylov,Anita M. Orendt,Rumpa Pal,Constantinos C. Pantelides,Chris J. Pickard,Louise S. Price,Sarah L. Price,Harold A. Scheraga,Jacco van de Streek,Tejender S. Thakur,Siddharth Tiwari,Elisabetta Venuti,Ilia K. Zhitkov +41 more
TL;DR: The results of the fifth blind test of crystal structure prediction, which show important success with more challenging large and flexible molecules, are presented and discussed.
Journal ArticleDOI
X-Cell: a novel indexing algorithm for routine tasks and difficult cases
TL;DR: X-Cell as discussed by the authors is a novel indexing algorithm that makes explicit use of systematic absences to search for possible indexing solutions from cells with low numbers of calculated reflections to cells with high numbers of reflections.
Journal ArticleDOI
A major advance in crystal structure prediction.
TL;DR: A hybrid method is used, developed by one of the authors, for the calculation of lattice energies that combines density functional theory (DFT) simulations using the Vienna Ab initio Simulation Package (VASP) program with an empirical van der Waals (vdW) correction expressed in terms of a sum over isotropic atom–atom pair potentials.