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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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Bridging the gap – structure determination of the red polymorph of tetrahexylsexithiophene by Monte Carlo simulated annealing, first-principles DFT calculations and Rietveld refinement
TL;DR: In this article, the crystal structure of the red polymorph of tetrahexylsexithiophene (THST) is solved from X-ray powder diffraction data by a direct-space Monte Carlo simulated-annealing approach.
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The importance of configurational disorder in crystal structure prediction: the case of loratadine.
TL;DR: The case of loratadine demonstrates that experimentally observed disorder close to 50/50 does not necessarily correspond to a free energy decrease by kT’ln 2, and the experimentationally observed stability relationship is only reproduced when the energy contribution of disorder is taken into account.
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Validation of dispersion-corrected density functional theory calculations for the crystal structure prediction of molecular salts: a crystal structure prediction study of pyridinium chloride
TL;DR: In this paper, a crystal structure prediction study for the molecular salt pyridinium chloride was carried out with Z′ = 1 and Z′= 2 in all 230 space groups.
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Experimental verification of a subtle low-temperature phase transition suggested by DFT-D energy minimisation
TL;DR: In this paper, the authors used dispersion-corrected density functional theory (DFT-D) to estimate a low-temperature phase transition for 2,6-bis(2,4-dichlorobenzylidene)cyclohexanone.
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Crystal structure evaluation: calculating relative stabilities and other criteria: general discussion.
Matthew Addicoat,Claire S. Adjiman,Mihails Arhangelskis,Gregory J. O. Beran,David H. Bowskill,Jan Gerit Brandenburg,Doris E. Braun,Virginia M. Burger,Jason C. Cole,Aurora J. Cruz-Cabeza,Graeme M. Day,Volker L. Deringer,Rui Guo,Alan Hare,Julian Helfferich,Johannes Hoja,Luca Iuzzolino,Samuel Alexander Jobbins,Noa Marom,David McKay,John B. O. Mitchell,Sharmarke Mohamed,Marcus A. Neumann,Sten O. Nilsson Lill,Jonas Nyman,Artem R. Oganov,Pablo M. Piaggi,Sarah L. Price,Susan M. Reutzel-Edens,Ivo B. Rietveld,Michael T. Ruggiero,Matthew R. Ryder,German Sastre,J. Christian Schön,Christopher R. Taylor,Alexandre Tkatchenko,Seiji Tsuzuki,Joost A. van den Ende,Scott M. Woodley,Grahame Woollam,Qiang Zhu +40 more