The CRYSTAL code, 1976–2020 and beyond, a long story von Dovesi, Roberto, Pascale, Fabien, Civalleri, Bartolomeo, Doll, Klaus, Harrison, Nicholas M., Bush, Ian, D’Arco, Philippe, Noël, Yves, Rérat, Michel, Carbonnière, Philippe, Causà, Mauro, Salustro, Simone, Lacivita, Valentina, Kirtman, Bernard, Ferrari, Anna Maria, Gentile, Francesco Silvio, Baima, Jacopo, Ferrero, Mauro, Demichelis, Raffaella, De La Pierre, Marco

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Uncovering the Atomistic Mechanism for Calcite Step Growth von De La Pierre, Marco, Raiteri, Paolo, Stack, Andrew G., Gale, Julian D.

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The Raman spectrum of CaCO3 polymorphs calcite and aragonite: a combined experimental and computational study von De La Pierre, Marco, Carteret, Cédric, Maschio, Lorenzo, André, Erwan, Orlando, Roberto, Dovesi, Roberto

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Toward an extreme-scale electronic structure system von 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.

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Structure and Dynamics of Water at Step Edges on the Calcite {101̅4} Surface von De La Pierre, Marco, Raiteri, Paolo, Gale, Julian D

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The vibrational spectrum of CaCO3 aragonite: a combined experimental and quantum-mechanical investigation von Carteret, Cédric, De La Pierre, Marco, Dossot, Manuel, Pascale, Fabien, Erba, Alessandro, Dovesi, Roberto

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On the use of symmetry in configurational analysis for the simulation of disordered solids von Mustapha, Sami, D'Arco, Philippe, De La Pierre, Marco, Noël, Yves, Ferrabone, Matteo, Dovesi, Roberto

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Promoting transparency and reproducibility in enhanced molecular simulations von 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

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Structural, electronic and energetic properties of giant icosahedral fullerenes up to C6000: insights from an ab initio hybrid DFT study von Noël, Yves, De La Pierre, Marco, Zicovich-Wilson, Claudio M, Orlando, Roberto, Dovesi, Roberto

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Automated Discovery of Container Executables von Sochat, Vanessa, Muffato, Matthieu, Stott, Audrey, De La Pierre, Marco, Stuart, Georgia

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Symmetry and random sampling of symmetry independent configurations for the simulation of disordered solids von D'Arco, Philippe, Mustapha, Sami, Ferrabone, Matteo, Noël, Yves, De La Pierre, Marco, Dovesi, Roberto

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Use of ab initio methods for the interpretation of the experimental IR reflectance spectra of crystalline compounds von De La Pierre, Marco, Carteret, Cédric, Orlando, Roberto, Dovesi, Roberto

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The Raman spectrum of grossular garnet: a quantum mechanical simulation of wavenumbers and intensities von Maschio, Lorenzo, Demichelis, Raffaella, Orlando, Roberto, Pierre, Marco De La, Mahmoud, Agnes, Dovesi, Roberto

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Ab initio periodic modelling of the vibrational spectra of molecular crystals: the case of uracil von De La Pierre, Marco, Pouchan, Claude

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Ab Initio Periodic Simulation of the Spectroscopic and Optical Properties of Novel Porous Graphene Phases von De La Pierre, Marco, Karamanis, Panaghiotis, Baima, Jacopo, Orlando, Roberto, Pouchan, Claude, Dovesi, Roberto

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C RYSTAL14 : A program for the ab initio investigation of crystalline solids von 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

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Determining the Complete Stability of Calcite Kink Sites: Real vs Ideal von Armstrong, Blake I., Silvestri, Alessandro, De La Pierre, Marco, Raiteri, Paolo, Gale, Julian D.

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CRYSTAL14: A program for the ab initio investigation of crystalline solids von 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

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eDNAFlow, an automated, reproducible and scalable workflow for analysis of environmental DNA sequences exploiting Nextflow and Singularity von Mousavi‐Derazmahalleh, Mahsa, Stott, Audrey, Lines, Rose, Peverley, Georgia, Nester, Georgia, Simpson, Tiffany, Zawierta, Michal, De La Pierre, Marco, Bunce, Michael, Christophersen, Claus T.

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DFT modelling of the infrared spectra for the isolated and the micro-hydrated forms of uracil von Pouchan, Claude, Thicoipe, Sandrine, De La Pierre, Marco

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