| Hirshfeld surface analysis MA Spackman, D Jayatilaka CrystEngComm 11 (1), 19-32, 2009 | 6416 | 2009 |
| CrystalExplorer17 MJ Turner, JJ McKinnon, SK Wolff, DJ Grimwood, PR Spackman, ... The University of Western Australia 108, 76730, 2017 | 5996* | 2017 |
| CrystalExplorer: a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals PR Spackman, MJ Turner, JJ McKinnon, SK Wolff, DJ Grimwood, ... Journal of Applied Crystallography 54 (3), 1006-1011, 2021 | 2275 | 2021 |
| Towards quantitative analysis of intermolecular interactions with Hirshfeld surfaces JJ McKinnon, D Jayatilaka, MA Spackman Chemical Communications, 3814-3816, 2007 | 1987 | 2007 |
| CrystalExplorer model energies and energy frameworks: extension to metal coordination compounds, organic salts, solvates and open-shell systems CF Mackenzie, PR Spackman, D Jayatilaka, MA Spackman IUCrJ 4 (5), 575-587, 2017 | 1012 | 2017 |
| Electrostatic potentials mapped on Hirshfeld surfaces provide direct insight into intermolecular interactions in crystals MA Spackman, JJ McKinnon, D Jayatilaka CrystEngComm 10 (4), 377-388, 2008 | 957 | 2008 |
| Energy frameworks: insights into interaction anisotropy and the mechanical properties of molecular crystals MJ Turner, SP Thomas, MW Shi, D Jayatilaka, MA Spackman Chemical Communications 51 (18), 3735-3738, 2015 | 604 | 2015 |
| Comparing entire crystal structures: structural genetic fingerprinting A Parkin, G Barr, W Dong, CJ Gilmore, D Jayatilaka, JJ McKinnon, ... CrystEngComm 9 (8), 648-652, 2007 | 557 | 2007 |
| Visualisation and characterisation of voids in crystalline materials MJ Turner, JJ McKinnon, D Jayatilaka, MA Spackman CrystEngComm 13 (6), 1804-1813, 2011 | 469 | 2011 |
| Accurate and efficient model energies for exploring intermolecular interactions in molecular crystals MJ Turner, S Grabowsky, D Jayatilaka, MA Spackman The journal of physical chemistry letters 5 (24), 4249-4255, 2014 | 453 | 2014 |
| CrystalExplorer17, University of Western Australia, 2017 MJ Turner, JJ McKinnon, SK Wolff, DJ Grimwood, PR Spackman, ... | 406 | 2017 |
| Tonto: a fortran based object-oriented system for quantum chemistry and crystallography D Jayatilaka, DJ Grimwood International Conference on Computational Science, 142-151, 2003 | 277 | 2003 |
| Ab initio calculation of anharmonic constants for a transition state, with application to semiclassical transition state tunneling probabilities WH Miller, R Hernandez, NC Handy, D Jayatilaka, A Willetts Chemical physics letters 172 (1), 62-68, 1990 | 277 | 1990 |
| Hydrogen atoms can be located accurately and precisely by x-ray crystallography M Woińska, S Grabowsky, PM Dominiak, K Woźniak, D Jayatilaka Science advances 2 (5), e1600192, 2016 | 266 | 2016 |
| Hirshfeld atom refinement SC Capelli, HB Bürgi, B Dittrich, S Grabowsky, D Jayatilaka IUCrJ 1 (5), 361-379, 2014 | 243 | 2014 |
| Wavefunctions derived from experiment. I. Motivation and theory D Jayatilaka, DJ Grimwood Acta Crystallographica Section A: Foundations of Crystallography 57 (1), 76-86, 2001 | 229 | 2001 |
| Open‐shell coupled‐cluster theory D Jayatilaka, TJ Lee The Journal of chemical physics 98 (12), 9734-9747, 1993 | 219 | 1993 |
| Accurate crystal structures and chemical properties from NoSpherA2 F Kleemiss, OV Dolomanov, M Bodensteiner, N Peyerimhoff, L Midgley, ... Chemical Science 12 (5), 1675-1692, 2021 | 218 | 2021 |
| X-ray structure refinement using aspherical atomic density functions obtained from quantum-mechanical calculations D Jayatilaka, B Dittrich Acta Crystallographica Section A: Foundations of Crystallography 64 (3), 383-393, 2008 | 217 | 2008 |
| Accurate lattice energies for molecular crystals from experimental crystal structures SP Thomas, PR Spackman, D Jayatilaka, MA Spackman Journal of chemical theory and computation 14 (3), 1614-1623, 2018 | 195 | 2018 |
Mark SpackmanProfessor of Chemistry, University of Western Australia在 uwa.edu.au 的电子邮件经过验证
