引用次数
引用: 2,717
H-指数: 28
I10-指数 : 42
出版物: 68
Quantum-mechanical ab-initio study of Aluminium Monohydroxides: Diaspore and Boehmite
Raffaella Demichelis
2006
Computational exploration of the pre-nucleation, growth and thermodynamics of carbonate minerals
Paolo Raiteri , Raffaella Demichelis , A. Stack , Julian Gale
11th International Biorelated Polymer Symposium / 243rd National Spring Meeting of the American-Chemical-Society (ACS) 243
2012
Minerals in water: A computational perspective
S. Kerisit , Paolo Raiteri , Raffaella Demichelis , M. Kellermeier
245th National Spring Meeting of the American-Chemical-Society (ACS) 245
2013
The atomic structure and dynamics at the CaCO3 vaterite-water interface: A classical molecular dynamics study.
Paolo Raiteri , Raffaella Demichelis , Alicia Schuitemaker
Journal of Chemical Physics 154 ( 16) 164504 -164504
2021
The CRYSTAL code, 1976-2020 and beyond, a long story.
Roberto Dovesi , Fabien Pascale , Bartolomeo Civalleri , Klaus Doll
Journal of Chemical Physics 152 ( 20) 204111 -204111
99
2020
Structure and stability of aluminium trihydroxides bayerite and gibbsite: A quantum mechanical ab initio study with the Crystal06 code
Raffaella Demichelis , Bartolomeo Civalleri , Yves Noel , Alessio Meyer
Chemical Physics Letters 465 ( 4) 220 -225
40
2008
Oxygen spectroscopy and polarization-dependent imaging contrast (PIC)-mapping of calcium carbonate minerals and biominerals.
Ross T. DeVol , Rebecca A. Metzler , Lee Kabalah-Amitai , Boaz Pokroy
Journal of Physical Chemistry B 118 ( 28) 8449 -8457
65
2014
Simulation of calcium phosphate prenucleation clusters in aqueous solution : association beyond ion pairing
Natalya A. Garcia , Riccardo Innocenti Malini , Colin L. Freeman , Raffaella Demichelis
Crystal Growth & Design 19 ( 11) 6422 -6430
7
2019
The infrared spectrum of ortho-enstatite from reflectance experiments and first-principle simulations
Raffaella Demichelis , Hiroshi Suto , Yves Noël , Hisato Sogawa
Monthly Notices of the Royal Astronomical Society 420 ( 1) 147 -154
17
2012
Serpentine polymorphism: a quantitative insight from first-principles calculations
Raffaella Demichelis , Marco De La Pierre , Mainak Mookherjee , Claudio M. Zicovich-Wilson
CrystEngComm 18 ( 23) 4412 -4419
17
2016
Ab initio quantum mechanical study of γ-AlOOH boehmite: structure and vibrational spectrum
Yves Noel , Raffaella Demichelis , Fabien Pascale , Piero Ugliengo
Physics and Chemistry of Minerals 36 ( 1) 47 -59
63
2009
Structure and stability of the Al(OH)3 polymorphs doyleite and nordstrandite: a quantum mechanical ab initio study with the CRYSTAL06 code.
Raffaella Demichelis , Michele Catti , Roberto Dovesi
Journal of Physical Chemistry C 113 ( 16) 6785 -6791
17
2009
A new structural model for disorder in vaterite from first-principles calculations
Raffaella Demichelis , Paolo Raiteri , Julian D. Gale , Roberto Dovesi
CrystEngComm 14 ( 1) 44 -47
54
2012
First-principle modelling of forsterite surface properties: Accuracy of methods and basis sets.
Raffaella Demichelis , Marco Bruno , Francesco R Massaro , Mauro Prencipe
Journal of Computational Chemistry 36 ( 19) 1439 -1445
13
2015
Magnesium Impurities Decide the Structure of Calcium Carbonate Hemihydrate
Julie Aufort , Raffaella Demichelis
Crystal Growth & Design 20 ( 12) 8028 -8038
2020
Exploring the influence of organic species on pre- and post-nucleation calcium carbonate
Paolo Raiteri , Raffaella Demichelis , Julian D. Gale , Matthias Kellermeier
Faraday Discussions 159 ( 1) 61 -85
45
2012
Relative Energy of Aluminum Hydroxides: The Role of Electron Correlation
Silvia Casassa , Raffaella Demichelis
Journal of Physical Chemistry C 116 ( 24) 13313 -13321
13
2012
Single-layered chrysotile nanotubes: A quantum mechanical ab initio simulation
Philippe D’Arco , Yves Noel , Raffaella Demichelis , Roberto Dovesi
The Journal of Chemical Physics 131 ( 20) 204701 -204707
23
2009
Thermodynamically Consistent Force Field for Molecular Dynamics Simulations of Alkaline-Earth Carbonates and Their Aqueous Speciation
Paolo Raiteri , Raffaella Demichelis , Julian D. Gale
Journal of Physical Chemistry C 119 ( 43) 24447 -24458
62
2015
Anhydrous cadmium oxalate polymorphism: a first principle study
Raffaella Demichelis
CrystEngComm 21 ( 46) 7123 -7129
2019
Julian D Gale Professor Paolo Raiteri, PhD Yves Noël Marco De La Pierre Bartolomeo Civalleri Denis Gebauer C* M* Zicovich* David Quigley Fabien PASCALE Anna Maria Ferrari Katarzyna (Kasia) Koziara Mauro Ferrero Piero Ugliengo Natalya Garcia Matteo Ferrabone Mauro Prencipe Lorenzo Maschio John H Harding Riccardo Innocenti Malini Martin Saunders