M
Marco De La Pierre
Researcher at Curtin University
Publications - 34
Citations - 2630
Marco De La Pierre is an academic researcher from Curtin University. The author has contributed to research in topics: Ab initio & Basis set. The author has an hindex of 16, co-authored 31 publications receiving 2034 citations. Previous affiliations of Marco De La Pierre include University of Turin & Pawsey Supercomputing Centre.
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Journal ArticleDOI
CRYSTAL14: A program for the ab initio investigation of crystalline solids
Roberto Dovesi,Roberto Orlando,Alessandro Erba,Claudio M. Zicovich-Wilson,Bartolomeo Civalleri,Silvia Casassa,Lorenzo Maschio,Matteo Ferrabone,Marco De La Pierre,Philippe D'Arco,Philippe D'Arco,Yves Noël,Yves Noël,Mauro Causà,Michel Rérat,Bernard Kirtman +15 more
TL;DR: Crystal14 as discussed by the authors is an ab initio code that uses a Gaussian-type basis set: both pseudopotential and all-electron strategies are permitted; the latter is not much more expensive than the former up to the first second transition metal rows of the periodic table.
Journal ArticleDOI
Promoting transparency and reproducibility in enhanced molecular simulations
Massimiliano Bonomi,Massimiliano Bonomi,B. Giovanni,Carlo Camilloni,Gareth A. Tribello,B. Pavel,B. Alessandro,B. Mattia,Peter G. Bolhuis,B. Sandro,B. Davide,Riccardo Capelli,C. Paolo,C. Michele,C. Andrea,C. Haochuan,C. Wei,C. Francesco,D. Sandip,Marco De La Pierre,D. Davide,D. Viktor,E. Bernd,Andrew L. Ferguson,F. Marta,James S. Fraser,F. Haohao,G. Piero,Francesco Luigi Gervasio,G. Federico,G. Alejandro,G. Toni,Gabriella T. Heller,Glen M. Hocky,I. Marcella,I. Michele,I. Michele,Kim E. Jelfs,J. Alexander,K. Evgeny,L. Alessandro,L. Vittorio,L. Vittorio,L. Kresten,L. Thomas,M. Fabrizio,M. Layla,M. Matteo,M. Ralf,M. Angelos,M. Carla,M. Tetsuya,N. Marco,Cristina Paissoni,P. Elena,P. Michele,P. Jim,P. Pablo,P. GiovanniMaria,P. Adriana,P. Fabio,P. Silvio,Davide Provasi,Q. David,R. Paolo,R. Stefano,R. Jakub,S. Matteo,Gabriele C. Sosso,S. Vojtěch,Š. Jiří,David W.H. Swenson,T. Pratyush,V. Omar,V. Michele,Gregory A. Voth,W. Andrew +76 more
TL;DR: These efforts to promote transparency and reproducibility by disseminating protocols for enhanced-sampling molecular simulations are outlined.
Journal ArticleDOI
The Raman spectrum of CaCO3 polymorphs calcite and aragonite: A combined experimental and computational study
Marco De La Pierre,Cédric Carteret,Lorenzo Maschio,Erwan André,Roberto Orlando,Roberto Dovesi +5 more
TL;DR: Simulation permits to clearly distinguish between calcite and aragonite in the cases of powder spectra, and among different polarization directions of each compound in the case of single crystal spectra.
Journal ArticleDOI
The CRYSTAL code, 1976-2020 and beyond, a long story.
Roberto Dovesi,Fabien Pascale,Bartolomeo Civalleri,Klaus Doll,Nicholas M. Harrison,Ian Bush,Philippe D'Arco,Yves Noël,Michel Rérat,Philippe Carbonniere,Mauro Causà,Simone Salustro,Valentina Lacivita,Bernard Kirtman,Anna Maria Ferrari,Francesco Silvio Gentile,Jacopo Baima,Mauro Ferrero,Raffaella Demichelis,Marco De La Pierre +19 more
TL;DR: CRYSTAL is a periodic ab initio code that uses a Gaussian-type basis set to express crystalline orbitals (i.e., Bloch functions) and can be used efficiently on high performance computing machines up to thousands of cores.
Journal ArticleDOI
The vibrational spectrum of CaCO3 aragonite: a combined experimental and quantum-mechanical investigation.
Cédric Carteret,Marco De La Pierre,Manuel Dossot,Fabien Pascale,Alessandro Erba,Roberto Dovesi +5 more
TL;DR: The vibrational properties of CaCO(3) aragonite have been investigated both theoretically, by using a quantum mechanical approach and experimentally, by collecting polarized infrared (IR) reflectance and Raman spectra.