| 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 |
| 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 |
| Hydrogen bond length in homomolecular organic crystals PMZ LN Kuleshova Acta Crystallographica, B 37 (7), 1363-1366, 1981 | 282 | 1981 |
| 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 |
| Graphical Enumeration of Hydrogen Bonded Structures PMZ LN Kuleshova Acta Crystallographica, B 36, 2113-2115, 1980 | 90 | 1980 |
| 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 |
| Data mining in organic crystallography DWM Hofmann Data mining in crystallography, 89-134, 2010 | 45* | 2010 |
| 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 |
| The role of molecular association in the formation of crystals with Z′> 1 of some hydroxy-containing compounds LN Kuleshova, MY Antipin, IV Komkov Journal of Molecular Structure 647 (1-3), 41-51, 2003 | 36 | 2003 |
| 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 |
| 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 |
| Polymorphism and design of noncentrosymmetric crystals of 4-hydroxybenzaldehyde-4-nitrophenylhydrazone and N′-(2-phenyl-1H-indole-3-aldehyde)-4 … LN Kuleshova, MY Antipin, VN Khrustalev, DV Gusev, ... Crystallography Reports 48, 594-601, 2003 | 26 | 2003 |
| 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 |
| New similarity index for crystal structure determination from X-ray powder diagrams DWM Hofmann, L Kuleshova Journal of applied crystallography 38 (6), 861-866, 2005 | 24 | 2005 |
| Comparison of the hydrogen bonds in polymorphic modifications of organic substances PM Zorkii, LN Kuleshova Journal of Structural Chemistry 22 (6), 921-923, 1981 | 22 | 1981 |
| A powerful computational crystallography method to study ice polymorphism M Cogoni, B D'Aguanno, LN Kuleshova, DWM Hofmann The Journal of chemical physics 134 (20), 2011 | 17 | 2011 |
| Theoretical principles of redundancy and patterns of transport and technological complexes’ adaptation to the operating conditions M Kerimov, L Kuleshova, S Evtiukov, A Marusin Transportation Research Procedia 57, 291-300, 2021 | 16 | 2021 |
| General structural features of centric and acentric polymorphic pairs of organic molecular crystals: I. Polymorphic pairs P21/c-P212121 LN Kuleshova, MY Antipin Crystallography Reports 47, 268-280, 2002 | 16 | 2002 |
| General structural features of centric and acentric polymorphic pairs of organic molecular crystals: I. Polymorphic pairs P21/c-P212121 LN Kuleshova, MY Antipin Crystallography Reports 47, 268-280, 2002 | 16 | 2002 |
Bruno D'AguannoVisiting Professor and Scientific Advisor, VIT UniversityAdresse e-mail validée de vit.ac.in
