| Stable prenucleation mineral clusters are liquid-like ionic polymers R Demichelis, P Raiteri, JD Gale, D Quigley, D Gebauer Nature communications 2 (1), 590, 2011 | 580 | 2011 |
| Thermodynamically consistent force field for molecular dynamics simulations of alkaline-earth carbonates and their aqueous speciation P Raiteri, R Demichelis, JD Gale The Journal of Physical Chemistry C 119 (43), 24447-24458, 2015 | 189 | 2015 |
| The CRYSTAL code, 1976–2020 and beyond, a long story R Dovesi, F Pascale, B Civalleri, K Doll, NM Harrison, I Bush, P D’arco, ... The Journal of chemical physics 152 (20), 2020 | 173 | 2020 |
| On the performance of eleven DFT functionals in the description of the vibrational properties of aluminosilicates R Demichelis, B Civalleri, M Ferrabone, R Dovesi International Journal of Quantum Chemistry 110 (2), 406-415, 2010 | 156 | 2010 |
| The multiple structures of vaterite R Demichelis, P Raiteri, JD Gale, R Dovesi Crystal growth & design 13 (6), 2247-2251, 2013 | 108 | 2013 |
| A new structural model for disorder in vaterite from first-principles calculations R Demichelis, P Raiteri, JD Gale, R Dovesi CrystEngComm 14 (1), 44-47, 2012 | 92 | 2012 |
| Exploring the influence of organic species on pre-and post-nucleation calcium carbonate P Raiteri, R Demichelis, JD Gale, M Kellermeier, D Gebauer, D Quigley, ... Faraday Discussions 159 (1), 61-85, 2012 | 86 | 2012 |
| The vibrational spectrum of α-AlOOH diaspore: An ab initio study with the CRYSTAL code R Demichelis, Y Noel, B Civalleri, C Roetti, M Ferrero, R Dovesi The Journal of Physical Chemistry B 111 (31), 9337-9346, 2007 | 81 | 2007 |
| Oxygen spectroscopy and polarization-dependent imaging contrast (PIC)-mapping of calcium carbonate minerals and biominerals RT DeVol, RA Metzler, L Kabalah-Amitai, B Pokroy, Y Politi, A Gal, ... The Journal of Physical Chemistry B 118 (28), 8449-8457, 2014 | 75 | 2014 |
| Ab initio quantum mechanical study of γ-AlOOH boehmite: structure and vibrational spectrum Y Noel, R Demichelis, F Pascale, P Ugliengo, R Orlando, R Dovesi Physics and Chemistry of Minerals 36, 47-59, 2009 | 71 | 2009 |
| On the use of symmetry in the ab initio quantum mechanical simulation of nanotubes and related materials Y Noel, P D'arco, R Demichelis, CM Zicovich‐Wilson, R Dovesi Journal of Computational Chemistry 31 (4), 855-862, 2010 | 70 | 2010 |
| Structure and stability of aluminium trihydroxides bayerite and gibbsite: A quantum mechanical ab initio study with the Crystal06 code R Demichelis, B Civalleri, Y Noel, A Meyer, R Dovesi Chemical Physics Letters 465 (4-6), 220-225, 2008 | 67 | 2008 |
| Ab Initio Calculations of the Main Crystal Surfaces of Forsterite (Mg2SiO4): A Preliminary Study to Understand the Nature of Geochemical Processes at the Olivine … M Bruno, FR Massaro, M Prencipe, R Demichelis, M De La Pierre, ... The Journal of Physical Chemistry C 118 (5), 2498-2506, 2014 | 65 | 2014 |
| Assessing thermochemical properties of materials through ab initio quantum-mechanical methods: the case of α-Al 2 O 3 A Erba, J Maul, R Demichelis, R Dovesi Physical Chemistry Chemical Physics 17 (17), 11670-11677, 2015 | 62 | 2015 |
| Physico-chemical features of aluminum hydroxides as modeled with the hybrid B3LYP functional and localized basis functions R Demichelis, Y Noel, P Ugliengo, CM Zicovich-Wilson, R Dovesi The Journal of Physical Chemistry C 115 (27), 13107-13134, 2011 | 58 | 2011 |
| Simulation of calcium phosphate prenucleation clusters in aqueous solution: association beyond ion pairing NA Garcia, RI Malini, CL Freeman, R Demichelis, P Raiteri, ... Crystal growth & design 19 (11), 6422-6430, 2019 | 55 | 2019 |
| Properties of carbon nanotubes: an ab initio study using large gaussian basis sets and various dft functionals R Demichelis, Y Noel, P D’Arco, M Rérat, CM Zicovich-Wilson, R Dovesi The Journal of Physical Chemistry C 115 (18), 8876-8885, 2011 | 55 | 2011 |
| Structure and energetics of imogolite: a quantum mechanical ab initio study with B3LYP hybrid functional R Demichelis, Y Noel, P d'Arco, L Maschio, R Orlando, R Dovesi Journal of Materials Chemistry 20 (46), 10417-10425, 2010 | 55 | 2010 |
| Electrochemically substituted metal phthalocyanines, e-MPc (M= Co, Ni), as highly active and selective catalysts for CO 2 reduction Y Cheng, JP Veder, L Thomsen, S Zhao, M Saunders, R Demichelis, ... Journal of Materials Chemistry A 6 (4), 1370-1375, 2018 | 50 | 2018 |
| Anatase(001) 3 ML Nanotubes, The First TiO2 Nanotube With Negative Strain Energies: A DFT Prediction AM Ferrari, D Szieberth, CM Zicovich-Wilson, R Demichelis The Journal of Physical Chemistry Letters 1 (19), 2854-2857, 2010 | 48 | 2010 |
Julian D GaleCurtin Universityایمیل تأیید شده در curtin.edu.au