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M. De La Pierre · SciRah

Researcher profile · Semantic Scholar

M. De La Pierre

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M. De La Pierre — researcher profile on SciRah

h-index: 21
Works: 50
Citations: 2,732

Most-cited papers

CRYSTAL14: A program for the ab initio investigation of crystalline solids
R. Dovesi, R. Orlando, A. Erba, C. Zicovich-Wilson +10 more
20141,209 citations Open access
Semantic Scholar
The Raman spectrum of CaCO3 polymorphs calcite and aragonite: a combined experimental and computational study.
M. De La Pierre, C. Carteret, L. Maschio, Erwan André +2 more
2014Journal of Chemical Physics170 citations Open access
Semantic Scholar
The CRYSTAL code, 1976-2020 and beyond, a long story.
R. Dovesi, F. Pascale, B. Civalleri, K. Doll +16 more
2020Journal of Chemical Physics169 citations Open access
Semantic Scholar
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 forsterite Mg2SiO4
M. De La Pierre, R. Orlando, L. Maschio, Klaus Doll +2 more
2011Journal of Computational Chemistry141 citations Open access
Semantic Scholar
The vibrational spectrum of CaCO3 aragonite: a combined experimental and quantum-mechanical investigation.
C. Carteret, M. De La Pierre, M. Dossot, F. Pascale +2 more
2013Journal of Chemical Physics115 citations Open access
Semantic Scholar
eDNAFlow, an automated, reproducible and scalable workflow for analysis of environmental DNA sequences exploiting Nextflow and Singularity
Mahsa Mousavi-Derazmahalleh, Audrey Stott, R. Lines, G. Peverley +6 more
2021Molecular Ecology Resources105 citations Open access
Semantic Scholar
The (100), (111) and (110) surfaces of diamond: an ab initio B3LYP study
M. De La Pierre, M. Bruno, Chiara Manfredotti, F. Nestola +2 more
201471 citations Open access
Semantic Scholar
Ab Initio Calculations of the Main Crystal Surfaces of Forsterite (Mg2SiO4): A Preliminary Study to Understand the Nature of Geochemical Processes at the Olivine Interface
M. Bruno, F. Massaro, M. Prencipe, R. Demichelis +2 more
201466 citations Open access
Semantic Scholar
Structure and Dynamics of Water at Step Edges on the Calcite {101̅4} Surface
M. De La Pierre, P. Raiteri, J. Gale
201661 citations Open access
Semantic Scholar
On the use of symmetry in configurational analysis for the simulation of disordered solids
S. Mustapha, P. D'arco, M. De La Pierre, Y. Noël +2 more
2013Journal of Physics: Condensed Matter55 citations Open access
Semantic Scholar
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
2015Journal of Chemical Physics47 citations Open access
Semantic Scholar
Uncovering the Atomistic Mechanism for Calcite Step Growth.
M. De La Pierre, P. Raiteri, A. Stack, J. Gale
2017Angewandte Chemie44 citations Open access
Semantic Scholar
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 +2 more
201341 citations Open access
Semantic Scholar
Symmetry and random sampling of symmetry independent configurations for the simulation of disordered solids
P. D'arco, S. Mustapha, M. Ferrabone, Y. Noël +2 more
2013Journal of Physics: Condensed Matter36 citations Open access
Semantic Scholar
Serpentine polymorphism: a quantitative insight from first-principles calculations
R. Demichelis, M. De La Pierre, M. Mookherjee, C. Zicovich-Wilson +1 more
201633 citations Open access
Semantic Scholar
The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study
R. Dovesi, M. De La Pierre, A. Ferrari, F. Pascale +2 more
201132 citations Open access
Semantic Scholar
Toward an extreme-scale electronic structure system.
Jorge L. Galvez Vallejo, Calum Snowdon, Ryan Stocks, Fazeleh Kazemian +12 more
2023Journal of Chemical Physics30 citations
Semantic Scholar
Simulation of Crystallization of Biominerals
R. Demichelis, A. Schuitemaker, N. García, Katarzyna B. Koziara +3 more
2018Annual review of materials research (Print)27 citations Open access
Semantic Scholar
Structural, electronic and energetic properties of giant icosahedral fullerenes up to C6000: insights from an ab initio hybrid DFT study.
Y. Noël, M. De La Pierre, C. Zicovich-Wilson, R. Orlando +1 more
2014Physical Chemistry, Chemical Physics - PCCP27 citations Open access
Semantic Scholar
On the full exploitation of symmetry in periodic (as well as molecular) self-consistent-field ab initio calculations.
R. Orlando, M. De La Pierre, C. Zicovich-Wilson, A. Erba +1 more
2014Journal of Chemical Physics25 citations Open access
Semantic Scholar
A Program for the Ab initio Investigation of Crystalline Solids
R. Dovesi, R. Orlando, A. Erba, C. Zicovich-Wilson +10 more
22 citations
Semantic Scholar
Photoelectrochemical properties of the CT1 dye: A DFT study
B. Camino, M. De La Pierre, A. Ferrari
201319 citations
Semantic Scholar
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. Noël, M. De La Pierre, L. Maschio, M. Rérat +2 more
201219 citations Open access
Semantic Scholar
First‐principle modelling of forsterite surface properties: Accuracy of methods and basis sets
R. Demichelis, M. Bruno, F. Massaro, M. Prencipe +2 more
2015Journal of Computational Chemistry17 citations Open access
Semantic Scholar
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/DFT theoretical level
M. Prencipe, M. Bruno, F. Nestola, M. De La Pierre +1 more
201417 citations Open access
Semantic Scholar
Ab initio investigation of majorite and pyrope garnets: Lattice dynamics and vibrational spectra
M. De La Pierre, D. Belmonte
201616 citations
Semantic Scholar
Experimental and Theoretical Infrared Signatures of REMO3 (RE = La, Pr, Nd, Sm, and M = Co, Fe) Perovskites
E. Haye, Erwan André, F. Capon, S. Barrat +3 more
201815 citations Open access
Semantic Scholar
The infrared vibrational spectrum of andradite-grossular solid solutions: A quantum mechanical simulation
M. De La Pierre, Y. Noël, S. Mustapha, A. Meyer +2 more
201315 citations Open access
Semantic Scholar
Use of ab initio methods for the interpretation of the experimental IR reflectance spectra of crystalline compounds
M. De La Pierre, C. Carteret, R. Orlando, R. Dovesi
2013Journal of Computational Chemistry14 citations Open access
Semantic Scholar
Structure, Stability, and (Non)Reactivity of the Low-Index Surfaces of Crystalline B2O3–I
Niveen W. Assaf, M. De La Pierre, M. Altarawneh, M. Radny +2 more
201713 citations
Semantic Scholar
The Raman spectrum of grossular garnet: a quantum mechanical simulation of wavenumbers and intensities
L. Maschio, R. Demichelis, R. Orlando, M. De La Pierre +2 more
201412 citations Open access
Semantic Scholar
Ab initio periodic modelling of the vibrational spectra of molecular crystals: the case of uracil
M. De La Pierre, C. Pouchan
2018Theoretical Chemistry accounts11 citations
Semantic Scholar
Structural and elastic anisotropy of crystals at high pressures and temperatures from quantum mechanical methods : The case of Mg 2 SiO 4 forsterite
A. Erba, J. Maul, M. De La Pierre, R. Dovesi
201610 citations
Semantic Scholar
On the use of symmetry in SCF calculations. The case of fullerenes and nanotubes
C. Zicovich-Wilson, Y. Noël, A. Ferrari, R. Orlando +2 more
201210 citations
Semantic Scholar
Size-dependent resistivity in a micro-processed YBa2Cu3O7−δ superconducting whisker
M. De La Pierre, S. Cagliero, A. Agostino, G. Gazzadi +1 more
20096 citations Open access
Semantic Scholar
Determining the Complete Stability of Calcite Kink Sites: Real vs Ideal
Blake I. Armstrong, A. Silvestri, M. De La Pierre, P. Raiteri +1 more
2023Journal of Physical Chemistry C5 citations Open access
Semantic Scholar
Vibrational Spectroscopy of Minerals through Ab Initio Methods
M. De La Pierre, R. Demichelis, R. Dovesi
20165 citations
Semantic Scholar
DFT modelling of the infrared spectra for the isolated and the micro-hydrated forms of uracil
C. Pouchan, Sandrine Thicoipe, M. De La Pierre
2019Theoretical Chemistry accounts4 citations
Semantic Scholar
Structure and Vibrational spectra
R. Dovesi, A. Ferrari, M. De La Pierre, R. Orlando +1 more
20134 citations
Semantic Scholar
Exploitation of symmetry in periodic Self-Consistent-Field ab initio calculations: application to large three-dimensional compounds
M. De La Pierre, R. Orlando, M. Ferrabone, C. Zicovich-Wilson +1 more
2014Science China Chemistry3 citations Open access
Semantic Scholar
A Machine Learning Approach Towards Runtime Optimisation of Matrix Multiplication
Yu-Fan Xia, M. De La Pierre, Amanda S. Barnard, Giuseppe M. J. Barca
2023IEEE International Parallel and Distributed Processing Symposium2 citations Open access
Semantic Scholar
Automated Discovery of Container Executables
V. Sochat, M. Muffato, Audrey Stott, M. De La Pierre +1 more
2023Journal of Open Research Software1 citations Open access
Semantic Scholar
Automated Cache for Container Executables
V. Sochat, M. Muffato, Audrey Stott, M. De La Pierre +1 more
2022arXiv.org0 citations Open access
Semantic Scholar
Pawsey Training Goes Remote: Experiences and Best Practices
A. Backhaus, S. Beecroft, Lachlan Campbell, M. Cytowski +5 more
2021The Journal of Computational Science Education0 citations Open access
Semantic Scholar
The Free Energy Landscape of Growing Calcite: Adsorption of Ions at Kink Sites
A. Silvestri, M. De La Pierre, Michael W. Anderson, P. Raiteri +1 more
2020Goldschmidt Abstracts0 citations Open access
Semantic Scholar
Experimental and Theoretical Infrared Signatures of REMO 3 ( RE = La , Pr , Nd , Sm , and M = Co , Fe )
E. Haye, Erwan André, F. Capon, S. Barrat +3 more
20190 citations
Semantic Scholar
Probing reactivity at the calcite- water interface using computer simulation
M. De La Pierre, P. Raiteri, A. Schuitemaker, R. Demichelis +3 more
20160 citations
Semantic Scholar
The Raman spectrum of grossular garnet. A quantum mechanical simulation of frequencies and intensities
L. Maschio, R. Demichelis, R. Orlando, M. De La Pierre +2 more
20140 citations
Semantic Scholar
Erratum: The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study (American Mineralogist (2011) 96 (1787-1798) DOI:10.2138/am.2013.615)
R. Dovesi, M. De La Pierre, A. Ferrari, F. Pascale +2 more
20130 citations
Semantic Scholar
REVISION 2 1 The infrared vibrational spectrum of andradite-grossular solid 2 solutions . A quantum-mechanical simulation
M. De La Pierre, Y. Noël, S. Mustapha, A. Meyer +3 more
20120 citations
Semantic Scholar

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