M
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
Revisiting the blind tests in crystal structure prediction: accurate energy ranking of molecular crystals.
Aldi Asmadi,Marcus A. Neumann,John Kendrick,Pascale Girard,Marc-Antoine Perrin,Frank J. J. Leusen +5 more
TL;DR: All hybrid optimized crystal structures have the smallest calculated root mean squared deviations from the experimentally observed structures, and it is predicted that a new polymorph of compound V exists under pressure.
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Progress in Crystal Structure Prediction
TL;DR: The results of the application of a density functional theory method incorporating dispersive corrections in the 2010 crystal structure prediction blind test are reported, and three of the four correct predictions were found to have the lowest lattice energy of any crystal structure for that molecule.
Journal ArticleDOI
The crystal structure of methane phase III
Marcus A. Neumann,Werner Press,Christian Nöldeke,Bernd Asmussen,Michael Prager,Richard M. Ibberson +5 more
TL;DR: Using high-resolution neutron powder diffraction and a direct-space Monte Carlo simulated annealing approach, this fundamental structure has now finally been solved as mentioned in this paper, which is orthorhombic with space group Cmca, and 16 molecules in the unit cell.
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Crystal Structure Prediction of a Flexible Molecule of Pharmaceutical Interest with Unusual Polymorphic Behavior
TL;DR: In this article, the crystal structure of a melatonin agonist (MA) was used to explore the potential energy landscape for crystals of a MA and all known experimental polymorphs were found in the search for crystal packing alternatives.
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Can crystal structure prediction guide experimentalists to a new polymorph of paracetamol
TL;DR: In this article, the results of an extensive in silico polymorph screen with the program GRACE of paracetamol in all 230 space groups with one and two molecules in the asymmetric unit are presented.