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Raffaella Demichelis
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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
5452011
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
1782015
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
1482020
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
1432010
The multiple structures of vaterite
R Demichelis, P Raiteri, JD Gale, R Dovesi
Crystal growth & design 13 (6), 2247-2251, 2013
1022013
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
872012
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
862012
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
812007
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
712014
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
692010
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
662009
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
612015
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
602008
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
582014
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
572011
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
552011
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
542010
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
492019
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
472010
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
452018
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