Uncovering the Atomistic Mechanism for Calcite Step Growth
De La Pierre, Marco, Raiteri, Paolo, Stack, Andrew G., Gale, Julian D.
Published in Angewandte Chemie (International ed.) (10.07.2017)
Published in Angewandte Chemie (International ed.) (10.07.2017)
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Journal Article
The Raman spectrum of CaCO3 polymorphs calcite and aragonite: a combined experimental and computational study
De La Pierre, Marco, Carteret, Cédric, Maschio, Lorenzo, André, Erwan, Orlando, Roberto, Dovesi, Roberto
Published in The Journal of chemical physics (28.04.2014)
Published in The Journal of chemical physics (28.04.2014)
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Journal Article
Toward an extreme-scale electronic structure system
Galvez Vallejo, Jorge L, Snowdon, Calum, Stocks, Ryan, Kazemian, Fazeleh, Yan Yu, Fiona Chuo, Seidl, Christopher, Seeger, Zoe, Alkan, Melisa, Poole, David, Westheimer, Bryce M, Basha, Mehaboob, De La Pierre, Marco, Rendell, Alistair, Izgorodina, Ekaterina I, Gordon, Mark S, Barca, Giuseppe M J
Published in The Journal of chemical physics (28.07.2023)
Published in The Journal of chemical physics (28.07.2023)
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Journal Article
Structure and Dynamics of Water at Step Edges on the Calcite {101̅4} Surface
De La Pierre, Marco, Raiteri, Paolo, Gale, Julian D
Published in Crystal growth & design (05.10.2016)
Published in Crystal growth & design (05.10.2016)
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Journal Article
The vibrational spectrum of CaCO3 aragonite: a combined experimental and quantum-mechanical investigation
Carteret, Cédric, De La Pierre, Marco, Dossot, Manuel, Pascale, Fabien, Erba, Alessandro, Dovesi, Roberto
Published in The Journal of chemical physics (07.01.2013)
Published in The Journal of chemical physics (07.01.2013)
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Journal Article
Structural, electronic and energetic properties of giant icosahedral fullerenes up to C6000: insights from an ab initio hybrid DFT study
Noël, Yves, De La Pierre, Marco, Zicovich-Wilson, Claudio M, Orlando, Roberto, Dovesi, Roberto
Published in Physical chemistry chemical physics : PCCP (01.01.2014)
Published in Physical chemistry chemical physics : PCCP (01.01.2014)
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Journal Article
Automated Discovery of Container Executables
Sochat, Vanessa, Muffato, Matthieu, Stott, Audrey, De La Pierre, Marco, Stuart, Georgia
Published in Journal of open research software (24.04.2023)
Published in Journal of open research software (24.04.2023)
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Journal Article
Symmetry and random sampling of symmetry independent configurations for the simulation of disordered solids
D'Arco, Philippe, Mustapha, Sami, Ferrabone, Matteo, Noël, Yves, De La Pierre, Marco, Dovesi, Roberto
Published in Journal of physics. Condensed matter (04.09.2013)
Published in Journal of physics. Condensed matter (04.09.2013)
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Journal Article
The Raman spectrum of grossular garnet: a quantum mechanical simulation of wavenumbers and intensities
Maschio, Lorenzo, Demichelis, Raffaella, Orlando, Roberto, Pierre, Marco De La, Mahmoud, Agnes, Dovesi, Roberto
Published in Journal of Raman spectroscopy (01.08.2014)
Published in Journal of Raman spectroscopy (01.08.2014)
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Journal Article
The IR vibrational properties of six members of the garnet family; a quantum mechanical ab initio study
Dovesi, Roberto, de la Pierre, Marco, Ferrari, Anna M, Pascale, Fabien, Maschio, Lorenzo, Zicovich-Wilson, Claudio M
Published in The American mineralogist (01.11.2011)
Published in The American mineralogist (01.11.2011)
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Journal Article
C RYSTAL14 : A program for the ab initio investigation of crystalline solids
Dovesi, Roberto, Orlando, Roberto, Erba, Alessandro, Zicovich‐Wilson, Claudio M., Civalleri, Bartolomeo, Casassa, Silvia, Maschio, Lorenzo, Ferrabone, Matteo, De La Pierre, Marco, D'Arco, Philippe, Noël, Yves, Causà, Mauro, Rérat, Michel, Kirtman, Bernard
Published in International journal of quantum chemistry (05.10.2014)
Published in International journal of quantum chemistry (05.10.2014)
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Journal Article
Determining the Complete Stability of Calcite Kink Sites: Real vs Ideal
Armstrong, Blake I., Silvestri, Alessandro, De La Pierre, Marco, Raiteri, Paolo, Gale, Julian D.
Published in Journal of physical chemistry. C (20.07.2023)
Published in Journal of physical chemistry. C (20.07.2023)
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Journal Article
Promoting transparency and reproducibility in enhanced molecular simulations
Bonomi, Massimiliano, Bussi, Giovanni, Camilloni, Carlo, Tribello, Gareth A, Banáš, Pavel, Barducci, Alessandro, Bernetti, Mattia, Bolhuis, Peter G, Bottaro, Sandro, Branduardi, Davide, Capelli, Riccardo, Carloni, Paolo, Ceriotti, Michele, Cesari, Andrea, Chen, Haochuan, Chen, Wei, Colizzi, Francesco, De, Sandip, De La Pierre, Marco, Donadio, Davide, Drobot, Viktor, Ensing, Bernd, Ferguson, Andrew L, Filizola, Marta, Fraser, James S, Fu, Haohao, Gasparotto, Piero, Gervasio, Francesco Luigi, Giberti, Federico, Gil-Ley, Alejandro, Giorgino, Toni, Heller, Gabriella T, Hocky, Glen M, Iannuzzi, Marcella, Invernizzi, Michele, Jelfs, Kim E, Jussupow, Alexander, Kirilin, Evgeny, Laio, Alessandro, Limongelli, Vittorio, Lindorff-Larsen, Kresten, Löhr, Thomas, Marinelli, Fabrizio, Martin-Samos, Layla, Masetti, Matteo, Meyer, Ralf, Michaelides, Angelos, Molteni, Carla, Morishita, Tetsuya, Nava, Marco, Paissoni, Cristina, Papaleo, Elena, Parrinello, Michele, Pfaendtner, Jim, Piaggi, Pablo, Piccini, GiovanniMaria, Pietropaolo, Adriana, Pietrucci, Fabio, Pipolo, Silvio, Provasi, Davide, Quigley, David, Raiteri, Paolo, Raniolo, Stefano, Rydzewski, Jakub, Salvalaglio, Matteo, Gabriele Cesare Sosso, Spiwok, Vojtěch, Šponer, Jiří, Swenson, David W H, Tiwary, Pratyush, Valsson, Omar, Vendruscolo, Michele, Voth, Gregory A, White, Andrew
Published in Nature methods (01.08.2019)
Published in Nature methods (01.08.2019)
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Journal Article
CRYSTAL14: A program for the ab initio investigation of crystalline solids
Dovesi, Roberto, Orlando, Roberto, Erba, Alessandro, Zicovich-Wilson, Claudio M., Civalleri, Bartolomeo, Casassa, Silvia, Maschio, Lorenzo, Ferrabone, Matteo, De La Pierre, Marco, D'Arco, Philippe, Noël, Yves, Causà, Mauro, Rérat, Michel, Kirtman, Bernard
Published in International journal of quantum chemistry (05.10.2014)
Published in International journal of quantum chemistry (05.10.2014)
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Journal Article
eDNAFlow, an automated, reproducible and scalable workflow for analysis of environmental DNA sequences exploiting Nextflow and Singularity
Mousavi‐Derazmahalleh, Mahsa, Stott, Audrey, Lines, Rose, Peverley, Georgia, Nester, Georgia, Simpson, Tiffany, Zawierta, Michal, De La Pierre, Marco, Bunce, Michael, Christophersen, Claus T.
Published in Molecular ecology resources (01.07.2021)
Published in Molecular ecology resources (01.07.2021)
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Journal Article
The (100), (111) and (110) surfaces of diamond: an ab initio B3LYP study
De La Pierre, Marco, Bruno, Marco, Manfredotti, Chiara, Nestola, Fabrizio, Prencipe, Mauro, Manfredotti, Claudio
Published in Molecular physics (03.04.2014)
Published in Molecular physics (03.04.2014)
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Journal Article
DFT modelling of the infrared spectra for the isolated and the micro-hydrated forms of uracil
Pouchan, Claude, Thicoipe, Sandrine, De La Pierre, Marco
Published in Theoretical chemistry accounts (01.03.2019)
Published in Theoretical chemistry accounts (01.03.2019)
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Journal Article