| A test of crystal structure prediction of small organic molecules JPM Lommerse, WDS Motherwell, HL Ammon, JD Dunitz, A Gavezzotti, ... Acta Crystallographica Section B: Structural Science 56 (4), 697-714, 2000 | 615 | 2000 |
| Report on the sixth blind test of organic crystal structure prediction methods AM Reilly, RI Cooper, CS Adjiman, S Bhattacharya, AD Boese, ... Acta Crystallographica Section B: Structural Science, Crystal Engineering …, 2016 | 579 | 2016 |
| Crystal structure prediction of small organic molecules: a second blind test WDS Motherwell, HL Ammon, JD Dunitz, A Dzyabchenko, P Erk, ... Acta Crystallographica Section B: Structural Science 58 (4), 647-661, 2002 | 536 | 2002 |
| A third blind test of crystal structure prediction GM Day, WDS Motherwell, HL Ammon, SXM Boerrigter, RG Della Valle, ... Acta Crystallographica Section B: Structural Science 61 (5), 511-527, 2005 | 526 | 2005 |
| Significant progress in predicting the crystal structures of small organic molecules–a report on the fourth blind test GM Day, TG Cooper, AJ Cruz-Cabeza, KE Hejczyk, HL Ammon, ... Acta Crystallographica Section B: Structural Science 65 (2), 107-125, 2009 | 474 | 2009 |
| Towards crystal structure prediction of complex organic compounds–a report on the fifth blind test DA Bardwell, CS Adjiman, YA Arnautova, E Bartashevich, SXM Boerrigter, ... Acta Crystallographica Section B: Structural Science 67 (6), 535-551, 2011 | 455 | 2011 |
| An adaptive umbrella sampling procedure in conformational analysis using molecular dynamics and its application to glycol RWW Hooft, BP van Eijck, J Kroon The Journal of chemical physics 97 (9), 6690-6694, 1992 | 176 | 1992 |
| Transferable ab initio intermolecular potentials. 1. Derivation from methanol dimer and trimer calculations WTM Mooij, FB van Duijneveldt, JGCM van Duijneveldt-van de Rijdt, ... The Journal of Physical Chemistry A 103 (48), 9872-9882, 1999 | 158 | 1999 |
| Structure predictions allowing more than one molecule in the asymmetric unit BP Van Eijck, J Kroon Acta Crystallographica Section B: Structural Science 56 (3), 535-542, 2000 | 157 | 2000 |
| A 1H-NMR and MD study of intramolecular hydrogen bonds in methyl β-cellobioside BR Leeflang, JFG Vliegenthart, LMJ Kroon-Batenburg, BP van Eijck, ... Carbohydrate research 230 (1), 41-61, 1992 | 128 | 1992 |
| Influence of molecular vibrations on substitution coordinates BP Van Eijck Journal of Molecular Spectroscopy 91 (2), 348-362, 1982 | 127 | 1982 |
| Acetic acid: Microwave spectra, internal rotation and substitution structure BP Van Eijck, J van Opheusden, MMM Van Schaik, E Van Zoeren Journal of Molecular Spectroscopy 86 (2), 465-479, 1981 | 120 | 1981 |
| Crystal structure predictions for acetic acid WTM Mooij, BP van Eijck, SL Price, P Verwer, J Kroon Journal of computational chemistry 19 (4), 459-474, 1998 | 110 | 1998 |
| Reformulation of quartic centrifugal distortion Hamiltonian BP Van Eijck Journal of Molecular Spectroscopy 53 (2), 246-249, 1974 | 109 | 1974 |
| Attempted prediction of the crystal structures of six monosaccharides BP Van Eijck, WTM Mooij, J Kroon Acta Crystallographica Section B: Structural Science 51 (1), 99-103, 1995 | 101 | 1995 |
| The rotational spectrum of acetone: internal rotation and centrifugal distortion analysis JM Vacherand, BP Van Eijck, J Burie, J Demaison Journal of Molecular Spectroscopy 118 (2), 355-362, 1986 | 100 | 1986 |
| Upack program package for crystal structure prediction: Force fields and crystal structure generation for small carbohydrate molecules BP Van Eijck, J Kroon Journal of computational chemistry 20 (8), 799-812, 1999 | 95 | 1999 |
| The Crystal Polymorphism of Tetrolic Acid (CH3CCCOOH): A Molecular Dynamics Study of Precursors in Solution, and a Crystal Structure Generation A Gavezzotti, G Filippini, J Kroon, BP Van Eijck, P Klewinghaus Chemistry–A European Journal 3 (6), 893-899, 1997 | 85 | 1997 |
| Transferable ab initio intermolecular potentials. 2. Validation and application to crystal structure prediction WTM Mooij, BP van Eijck, J Kroon The Journal of Physical Chemistry A 103 (48), 9883-9890, 1999 | 82 | 1999 |
| Ab initio crystal structure predictions for flexible hydrogen‐bonded molecules. Part III. Effect of lattice vibrations BP van Eijck Journal of Computational Chemistry 22 (8), 816-826, 2001 | 80 | 2001 |
