Raffaella Demichelis
Title
Cited by
Cited by
Year
Stable prenucleation mineral clusters are liquid-like ionic polymers
R Demichelis, P Raiteri, JD Gale, D Quigley, D Gebauer
Nature communications 2 (1), 1-8, 2011
3592011
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
1092010
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
852015
The multiple structures of vaterite
R Demichelis, P Raiteri, JD Gale, R Dovesi
Crystal growth & design 13 (6), 2247-2251, 2013
722013
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
702012
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
662012
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
622007
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
542010
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 (1), 47-59, 2009
522009
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 RÚrat, CM Zicovich-Wilson, R Dovesi
The Journal of Physical Chemistry C 115 (18), 8876-8885, 2011
492011
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
482008
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
462011
Performance of 12 DFT functionals in the study of crystal systems: Al2SiO5 orthosilicates and Al hydroxides as a case study
R Demichelis, B Civalleri, P D'Arco, R Dovesi
International Journal of Quantum Chemistry 110 (12), 2260-2273, 2010
452010
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
432010
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
422015
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
412014
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
372010
Ab Initio Calculations of the Main Crystal Surfaces of Forsterite (Mg2SiO4): A Preliminary Study to Understand the Nature of Geochemical Processes at the Olivineá…
M Bruno, FR Massaro, M Prencipe, R Demichelis, M De La Pierre, ...
The Journal of Physical Chemistry C 118 (5), 2498-2506, 2014
342014
Examining the accuracy of density functional theory for predicting the thermodynamics of water incorporation into minerals: The hydrates of calcium carbonate
R Demichelis, P Raiteri, JD Gale, R Dovesi
The Journal of Physical Chemistry C 117 (34), 17814-17823, 2013
282013
Single-layered chrysotile nanotubes: A quantum mechanical ab initio simulation
P D’Arco, Y Noel, R Demichelis, R Dovesi
The Journal of chemical physics 131 (20), 204701, 2009
272009
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Articles 1–20