Marco De La Pierre
Marco De La Pierre
Verified email at curtin.edu.au
Title
Cited by
Cited by
Year
CRYSTAL14: A program for the ab initio investigation of crystalline solids
R Dovesi, R Orlando, A Erba, CM Zicovich‐Wilson, B Civalleri, S Casassa, ...
International Journal of Quantum Chemistry 114 (19), 1287-1317, 2014
12062014
Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. The case of†…
M De La Pierre, R Orlando, L Maschio, K Doll, P Ugliengo, R Dovesi
Journal of computational chemistry 32 (9), 1775-1784, 2011
1042011
The Raman spectrum of CaCO3 polymorphs calcite and aragonite: A combined experimental and computational study
M De La Pierre, C Carteret, L Maschio, E Andrť, R Orlando, R Dovesi
The Journal of Chemical Physics 140 (16), 164509, 2014
902014
The vibrational spectrum of CaCO3 aragonite: A combined experimental and quantum-mechanical investigation
C Carteret, M De La Pierre, M Dossot, F Pascale, A Erba, R Dovesi
The Journal of chemical physics 138 (1), 014201, 2013
902013
Promoting transparency and reproducibility in enhanced molecular simulations
M Bonomi, G Bussi, C Camilloni, GA Tribello, P BanŠš, A Barducci, ...
Nature methods 16 (8), 670-673, 2019
722019
Structure and dynamics of water at step edges on the calcite {1014} surface
M De La Pierre, P Raiteri, JD Gale
Crystal Growth & Design 16 (10), 5907-5914, 2016
352016
Structural and elastic anisotropy of crystals at high pressures and temperatures from quantum mechanical methods: The case of Mg2SiO4 forsterite
A Erba, J Maul, M De La Pierre, R Dovesi
The Journal of Chemical Physics 142 (20), 204502, 2015
342015
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
342014
The (100),(111) and (110) surfaces of diamond: an ab initio B3LYP study
M De La Pierre, M Bruno, C Manfredotti, F Nestola, M Prencipe, ...
Molecular Physics 112 (7), 1030-1039, 2014
322014
On the use of symmetry in configurational analysis for the simulation of disordered solids
S Mustapha, P D’Arco, M De La Pierre, Y NoŽl, M Ferrabone, R Dovesi
Journal of Physics: Condensed Matter 25 (10), 105401, 2013
322013
The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study
R Dovesi, M De La Pierre, AM Ferrari, F Pascale, L Maschio, ...
American Mineralogist 96 (11-12), 1787-1798, 2011
312011
On the full exploitation of symmetry in periodic (as well as molecular) self-consistent-field ab initio calculations
R Orlando, M De La Pierre, CM Zicovich-Wilson, A Erba, R Dovesi
The Journal of Chemical Physics 141 (10), 104108, 2014
262014
Uncovering the atomistic mechanism for calcite step growth
M De La Pierre, P Raiteri, AG Stack, JD Gale
Angewandte Chemie International Edition 56 (29), 8464-8467, 2017
252017
Ab Initio Periodic Simulation of the Spectroscopic and Optical Properties of Novel Porous Graphene Phases
M De La Pierre, P Karamanis, J Baima, R Orlando, C Pouchan, R Dovesi
The Journal of Physical Chemistry C 117 (5), 2222-2229, 2013
252013
Symmetry and random sampling of symmetry independent configurations for the simulation of disordered solids
P D’Arco, S Mustapha, M Ferrabone, Y NoŽl, M De La Pierre, R Dovesi
Journal of Physics: Condensed Matter 25 (35), 355401, 2013
232013
Structural, electronic and energetic properties of giant icosahedral fullerenes up to C6000: insights from an ab initio hybrid DFT study
Y NoŽl, M De La Pierre, CM Zicovich-Wilson, R Orlando, R Dovesi
Physical Chemistry Chemical Physics 16 (26), 13390-13401, 2014
222014
Photoelectrochemical properties of the CT1 dye: A DFT study
B Camino, M De La Pierre, AM Ferrari
Journal of Molecular Structure 1046, 116-123, 2013
192013
Electronic structure, dielectric properties and infrared vibrational spectrum of fayalite: An ab initio simulation with an all‐electron Gaussian basis set and the B3LYP functional
Y NoŽl, M De La Pierre, L Maschio, M Rťrat, CM Zicovich‐Wilson, ...
International Journal of Quantum Chemistry 112 (9), 2098-2108, 2012
182012
Serpentine polymorphism: a quantitative insight from first-principles calculations
R Demichelis, M De La Pierre, M Mookherjee, CM Zicovich-Wilson, ...
CrystEngComm 18 (23), 4412-4419, 2016
162016
Toward an accurate ab initio estimation of compressibility and thermal expansion of diamond in the [0, 3000 K] temperature and [0, 30 GPa] pressures ranges, at the hybrid HF†…
M Prencipe, M Bruno, F Nestola, M De La Pierre, P Nimis
American Mineralogist 99 (5-6), 1147-1154, 2014
142014
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Articles 1–20