| 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 | 578 | 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 | 535 | 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 | 472 | 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 | 454 | 2011 |
| Fast estimation of crystal densities DWM Hofmann Acta Crystallographica Section B: Structural Science 58 (3), 489-493, 2002 | 212 | 2002 |
| Investigation of water structure in Nafion membranes by infrared spectroscopy and molecular dynamics simulation DWM Hofmann, L Kuleshova, B D’Aguanno, V Di Noto, E Negro, F Conti, ... The Journal of Physical Chemistry B 113 (3), 632-639, 2009 | 92 | 2009 |
| Crystal structure prediction by data mining DWM Hofmann, J Apostolakis Journal of Molecular Structure 647 (1-3), 17-39, 2003 | 84 | 2003 |
| A discrete algorithm for crystal structure prediction of organic molecules DWM Hofmann, T Lengauer Acta Crystallographica Section A: Foundations of Crystallography 53 (2), 225-235, 1997 | 77 | 1997 |
| A new reactive potential for the molecular dynamics simulation of liquid water DWM Hofmann, L Kuleshova, B D’Aguanno Chemical Physics Letters 448 (1-3), 138-143, 2007 | 48 | 2007 |
| Lattice energy calculation–a quick tool for screening of cocrystals and estimation of relative solubility. Case of flavonoids LN Kuleshova, DWM Hofmann, R Boese Chemical Physics Letters 564, 26-32, 2013 | 46 | 2013 |
| Supramolecular synthons and crystal structure prediction of organic compounds DWM Hofmann, LN Kuleshova, MY Antipin Crystal growth & design 4 (6), 1395-1402, 2004 | 41 | 2004 |
| Crystal Structures of Pigment Red 170 and Derivatives, as Determined by X‐ray Powder Diffraction MU Schmidt, DWM Hofmann, C Buchsbaum, HJ Metz Angewandte Chemie International Edition 45 (8), 1313-1317, 2006 | 37 | 2006 |
| Data mining in organic crystallography DWM Hofmann Data mining in crystallography, 89-134, 2010 | 35 | 2010 |
| Cocrystals of pentoxifylline: in silico and experimental screening D Stepanovs, M Jure, LN Kuleshova, DWM Hofmann, A Mishnev Crystal Growth & Design 15 (8), 3652-3660, 2015 | 33 | 2015 |
| Coulomb-hole-Hartree-Fock functional for molecular systems E Clementi, DWM Hofmann Journal of Molecular Structure: THEOCHEM 330 (1-3), 17-31, 1995 | 33 | 1995 |
| Solvent and isotopic effects on acridine and deuterated acridine polymorphism A Kupka, V Vasylyeva, DWM Hofmann, KV Yusenko, K Merz Crystal growth & design 12 (12), 5966-5971, 2012 | 31 | 2012 |
| Molecular dynamics simulation of hydrated Nafion with a reactive force field for water DWM Hofmann, L Kuleshova, B D’Aguanno Journal of Molecular Modeling 14, 225-235, 2008 | 28 | 2008 |
| An analytical model for the conductivity of polymeric sulfonated membranes L Pisani, M Valentini, DH Hofmann, LN Kuleshova, B D'Aguanno Solid State Ionics 179 (13-14), 465-476, 2008 | 24 | 2008 |
Bruno D'AguannoVisiting Professor and Scientific Advisor, VIT UniversityAdresse e-mail validée de vit.ac.in
