Our scientific publications
Crystal structure prediction highlights
- Mortazavi M., Hoja J., Aerts L., Quéré L., van de Streek J., Neumann M.A. & Tkatchenko A.
Computational Polymorph Screening Reveals Late-Appearing and Poorly-Soluble Form of Rotigotine
Commun Chem 2: 70 (2019)
- Neumann M.A. & van de Streek J.
How Many Ritonavir Cases Are There Still out There?
Faraday Discuss. Vol 211: 441-458. (2018) Open Access
- Neumann M.A., van de Streek J., Fabbiani F.P.A., Hidber P. & Grassmann O.
Combined crystal structure prediction and high-pressure crystallization in rational pharmaceutical polymorph screening
Nature Communications 6: 7793 (2015)
Crystal structure prediction for pharmaceutical compounds
- Braun D.E., McMahon J.A., Bhardwaj R., Nyman J., Neumann M.A., van de Streek J. & Reutzel-Edens S.M.
Inconvenient Truths about Solid Form Landscapes Revealed in the Polymorphs and Hydrates of Gandotinib
Cryst. Growth Des. 19: 2947-2962 (2019)
- Woollam G.R., Neumann M.A., Wagner T. & Davey R.J.
The importance of configurational disorder in crystal structure prediction: the case of loratadine
Faraday Discuss. Vol 211: 209-234 (2018)
- Kendrick J., Stephenson G.A., Neumann M.A. & Leusen F.J.J.
Crystal structure prediction of a flexible molecule of pharmaceutical interest with unusual polymorphic behaviour
Cryst.Growth and Design 13, 581-589 (2013)
- Neumann M.A. & Perrin M-A.
Can crystal structure prediction guide experimentalists to a new polymorph of paracetamol?
CrystEngComm 111: 2475-2479 (2009)
Crystal structure prediction blind tests
- Hoja J. & al. Reliable and practical computational description of molecular crystal polymorphs
Science Advances 11 Jan 2019:Vol. 5, no. 1, eaau3338
- Reilly A. & al. Report on the sixth blind test of organic crystal structure prediction methods
Acta Crystallographica. Section B: Structural Science 72: 439-459 (2016)
- Bardwell D. & al.
Towards crystal structure prediction of complex organic compounds—a report on the fifth blind test
Acta Crystallographica. Section B: Structural Science 67: 535-551 (2011)
- Kendrick J., Leusen F.J.J., Neumann M.A. & van de Streek J.
Progress in crystal structure prediction
Chemistry: A European Journal 17: 10736-44 (2011)
- Chan H.C.S., Kendrick J. & Leusen F.J.J.
Molecule IV, a benchmark crystal-structure-prediction sulfonamide: are its polymorphs predictable?
Angewandte Chemie Interlational Edition, 50: 2979-2981 (2011)
- Chan H.C.S., Kendrick J. & Leusen F.J.J.
Predictability of the polymorphs of small organic compounds: crystal structure predictions of four benchmark blind test molecules
Physical Chemistry Chemical Physics, 13: 20361-20370 (2011)
- Asmadi A., Neumann M.A., Kendrick J., Girard P., Perrin M.A. & Leusen F.J.J.
Revisiting the blind tests in crystal structure prediction: accurate energy ranking of molecular crystals
Journal of Phys. Chem. B, 113: 16303-16313 (2009)
- Day G.M. & al.,
Significant progress in predicting the crystal structures of small organic molecules—a report on the fourth blind test
Acta Crystallographica. Section B: Structural Science 65: 107-125 (2008)
- Neumann M.A., Leusen F.J.J. & Kendrick J.
A major advance in crystal structure prediction
Angew. Chem. Int. Ed. 47: 2427-2430 (2008)
- Sanderson K.
Model predicts structure of crystals
Nature 450: 771 (2007)
More crystal structure prediction
- Chan H.C.S., Kendrick J., Neumann M.A. & Leusen F.J.J.
Towards ab initio screening of co-crystal formation through lattice energy calculations and crystal structure prediction of nicotinamide, isonicotinamide, picolinamide and paracetamol multi-component crystals
CrystEngComm, 15: 3799-3807 (2013)
- Montis R., Hursthouse M.B., Chan H.C.S., Kendrick J. & Leusen F.J.J.
Experimental and theoretical investigations of the polymorphism of 5-chloroacetoxybenzoic acid
CrystEngComm, 14: 1672-1680 (2012)
- Willer R.L., Storey R.F., Deschamps J., Parrish D., Kendrick F. & Leusen F.J.J.
Synthesis, prediction, and determination of crystal structures of (R/S)- and (S)-1,6-dinitro-3,8-dioxa-1,6-diazaspiro[4.4]nonane-2,7-dione
Crystal Growth and Design, 12: 5292-5297 (2012)
- van de Streek J. & Neumann M.A.
Crystal-structure prediction of pyridine with four independent molecules
CrystEngComm 13: 7135-7142 (2011)
- Asmadi A., Kendrick J. & Leusen F.J.J.
Crystal structure prediction and isostructurality of three small organic halogen compounds
Physical Chemistry Chemical Physics, 12: 8571-8579 (2010)
- Asmadi A., Kendrick J. & Leusen F.J.J.
Crystal structure prediction and isostructurality of three small molecules
Chemistry – A European Journal, 16: 12701-12709 (2010)
- Kendrick J., Gourlay M.D., Neumann M.A. & Leusen F.J.J.
Predicting spontaneous racemate resolution using recent developments in crystal structure prediction
CrystEngComm, 11: 2391-2399 (2009)
Dispersion-corrected Density Functional Theory (DFT-d)
- Kendrick J., Leusen F.J.J. & Neumann M.A.
Empirical van der Waals corrections to solid-state density functional theory: iodine and phosphorous containing molecular crystals
Journal of Computational Chemistry, 33: 1615-1622 (2012)
- Neumann M.A. & Perrin M-A.
Energy ranking of molecular crystals using density functional theory calculations and an empirical van der Waals correction
J. Phys. Chem. B 109: 15531-15541 (2005)
Tailor-made force fields
- Li X. , Neumann M.A. & van de Streek J.
The Application of Tailor-Made Force Fields and Molecular Dynamics for NMR Crystallography: A Case Study of Free Base Cocaine
IUCrJ 4: 175-184 (2017)Open Access
- Neumann M.A.
Tailor-made force fields for crystal-structure prediction
J. Phys. Chem. B 112: 9810-9829 (2008)
Applications of lattice energy optimizations
- Kendrick J., Montis R., Hursthouse M.B. & Leusen F.J.J.
‘In-silico seeding’: isostructurality and pseudoisostructurality in a family of aspirin derivatives
Crystal Growth and Design, 13: 2906-2915 (2013)
Structure solution
- Woollam G.R., Das P.P., Mugnaioli E., Andrusenko I., Galanis A.S., van de Streek J., Nicolopoulos S., Gemmi M. & Wagner T.
Structural Analysis of Metastable Pharmaceutical Loratadine Form II, by 3D Electron Diffraction and DFT+D Energy Minimisation
CrystEngComm (2020) Advance Article
- van de Streek J. & Neumann M.A.
Validation of molecular crystal structures from powder diffraction data with dispersion-corrected density functional theory
Acta Crystallographica. Section B: Structural Science 70: 1020-1032 (2014)
- Többens D.M., Glinneman J., Cierotti M.R., van de Streek J. & Sheptyakov D.
On the high-temperature phase of barbituric acid
CrystEngComm 14: 3046-3055 (2012)
- Gorelic T.E., van de Streek J., Kilbinger A.F.M., Brunklaus G. & Kolb U.
Ab-initio crystal structure analysis and refinement approaches of oligo p-benzaides based on electron diffraction data
Acta Cryst. B68: 171-181 (2012)
- Rietveld I.B., Barrio M., Tamarit J.L., Nicolai B., van de Streek J., Mahé N., Céolin R. & Do B.
Dimorphism of the prodrug L-tyrosine ethyl ester: The topological pressure-temperature diagram and the crystal structure of phase II
J. Pharm. Sci., 4774-4782 (2011)
- Schmidt M.U. & al.
The thermodynamically stable form of solid barbituric acid: The enol tautomer
Angew. Chem. 50: 7924-7926 (2011)
- Bond A.D., Solanko K.A., van de Streek J. & Neumann M.A.
Experimental verification of a subtle low-temperature phase transition suggested by DFT-d energy minimization
CrystEngComm 13: 1768-1771 (2011)
- Brüning J., Alig E., van de Streek J. & Schmidt M.U.
The use of dispersion-corrected DFT calculations to prevent an incorrect structure determination from powder data: The case of acetolone, C11H11N3O3
Z. Kristallogr. 226: 476-482 (2011)
- Bekö S.L. & al.
X-ray powder diffraction, solid-state NMR and dispersion-corrected DFT calculations to investigate the solid-state structure of 2-ammonio-5-chloro-4-methylbenzenesulfonate
Z. Kristallogr. 225: 382-387 (2010)
- van de Streek J. & Neumann M.A.
Validation of experimental molecular crystal structures with dispersion-corrected density functional theory calculations
Acta Crystallographica. Section B: Structural Science 66: 544-58 (2010)
