Search Results - "De La Pierre, Marco"

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

“…Determining a complete atomic‐level picture of how minerals grow from aqueous solution remains a challenge as macroscopic rates can be a convolution of many…”
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Structure and Dynamics of Water at Step Edges on the Calcite {101̅4} Surface by De La Pierre, Marco, Raiteri, Paolo, Gale, Julian D

“…The behavior of liquid water around obtuse and acute steps parallel to ⟨4̅41⟩ on the {101̅4} cleavage surface of calcite has been investigated by means of…”
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Automated Discovery of Container Executables by Sochat, Vanessa, Muffato, Matthieu, Stott, Audrey, De La Pierre, Marco, Stuart, Georgia

“…Linux container technologies such as Docker and Singularity offer encapsulated environments for easy execution of software. In high performance computing, this…”
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Symmetry and random sampling of symmetry independent configurations for the simulation of disordered solids by D'Arco, Philippe, Mustapha, Sami, Ferrabone, Matteo, Noël, Yves, De La Pierre, Marco, Dovesi, Roberto

“…A symmetry-adapted algorithm producing uniformly at random the set of symmetry independent configurations (SICs) in disordered crystalline systems or solid…”
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The Raman spectrum of grossular garnet: a quantum mechanical simulation of wavenumbers and intensities by Maschio, Lorenzo, Demichelis, Raffaella, Orlando, Roberto, Pierre, Marco De La, Mahmoud, Agnes, Dovesi, Roberto

“…Raman spectroscopy is a standard and powerful investigation technique for minerals, and garnet is one of the most observed and visible minerals, undoubtfully…”
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Use of ab initio methods for the interpretation of the experimental IR reflectance spectra of crystalline compounds by De La Pierre, Marco, Carteret, Cédric, Orlando, Roberto, Dovesi, Roberto

“…It is shown that ab initio simulation can be used as a powerful complementary tool in the interpretation of the experimental reflectance spectra R(ν) of…”
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C RYSTAL14 : A program for the ab initio investigation of crystalline solids by 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

“…The capabilities of the C rystal14 program are presented, and the improvements made with respect to the previous C rystal09 version discussed. C rystal14 is an…”
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Determining the Complete Stability of Calcite Kink Sites: Real vs Ideal by Armstrong, Blake I., Silvestri, Alessandro, De La Pierre, Marco, Raiteri, Paolo, Gale, Julian D.

“…Kink sites play a pivotal role in the growth and dissolution of materials at the solid–liquid interface. Despite this, little is known about the thermodynamic…”
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Promoting transparency and reproducibility in enhanced molecular simulations by 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

“…The PLUMED consortium unifies developers and contributors to PLUMED, an open-source library for enhanced-sampling, free-energy calculations and the analysis of…”
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CRYSTAL14: A program for the ab initio investigation of crystalline solids by 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

“…The capabilities of the Crystal14 program are presented, and the improvements made with respect to the previous Crystal09 version discussed. Crystal14 is an ab…”
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eDNAFlow, an automated, reproducible and scalable workflow for analysis of environmental DNA sequences exploiting Nextflow and Singularity by Mousavi‐Derazmahalleh, Mahsa, Stott, Audrey, Lines, Rose, Peverley, Georgia, Nester, Georgia, Simpson, Tiffany, Zawierta, Michal, De La Pierre, Marco, Bunce, Michael, Christophersen, Claus T.

“…Metabarcoding of environmental DNA (eDNA) when coupled with high throughput sequencing is revolutionising the way biodiversity can be monitored across a wide…”
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The (100), (111) and (110) surfaces of diamond: an ab initio B3LYP study by De La Pierre, Marco, Bruno, Marco, Manfredotti, Chiara, Nestola, Fabrizio, Prencipe, Mauro, Manfredotti, Claudio

“…We present an accurate ab initio study of the structure and surface energy of the low-index (100), (111) and (110) diamond faces, by using the hybrid…”
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DFT modelling of the infrared spectra for the isolated and the micro-hydrated forms of uracil by Pouchan, Claude, Thicoipe, Sandrine, De La Pierre, Marco

“…This theoretical study provides the anharmonic vibrational spectra of isolated and micro-hydrated forms of uracil. The calculations were performed at the DFT…”
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Ab initio periodic modelling of the vibrational spectra of molecular crystals: the case of uracil by De La Pierre, Marco, Pouchan, Claude

“…The structure and vibrational spectra of solid uracil have been simulated in the framework of Density Functional Theory (DFT) using a periodic unit cell model…”
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Simulation of Crystallization of Biominerals by Demichelis, Raffaella, Schuitemaker, Alicia, Garcia, Natalya A, Koziara, Katarzyna B, De La Pierre, Marco, Raiteri, Paolo, Gale, Julian D

“…Biominerals are crucial materials that play a vital role in many forms of life. Understanding the various steps through which ions in aqueous environment…”
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Experimental and Theoretical Infrared Signatures of REMO 3 (RE = La, Pr, Nd, Sm, and M = Co, Fe) Perovskites by Haye, Emile, Andre, Erwan, Capon, Fabien, Barrat, Silvère, De La Pierre, Marco, Dovesi, Roberto, Carteret, Cedric

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Experimental and Theoretical Infrared Signatures of REMO3 (RE = La, Pr, Nd, Sm, and M = Co, Fe) Perovskites by Haye, Emile, Andre, Erwan, Capon, Fabien, Barrat, Silvère, De La Pierre, Marco, Dovesi, Roberto, Carteret, Cedric

“…The aim of this work is to investigate the consequences of lattice distortion on the vibrational features of rare-earth perovskites. To this end, a series of…”
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Ab Initio Periodic Simulation of the Spectroscopic and Optical Properties of Novel Porous Graphene Phases by De La Pierre, Marco, Karamanis, Panaghiotis, Baima, Jacopo, Orlando, Roberto, Pouchan, Claude, Dovesi, Roberto

“…We present a detailed periodic ab initio quantum-mechanical simulation of two recently proposed systems, namely hydrogenated porous graphene (HPG) and biphenyl…”
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First-principle modelling of forsterite surface properties: Accuracy of methods and basis sets by Demichelis, Raffaella, Bruno, Marco, Massaro, Francesco R., Prencipe, Mauro, De La Pierre, Marco, Nestola, Fabrizio

“…The seven main crystal surfaces of forsterite (Mg2SiO4) were modeled using various Gaussian‐type basis sets, and several formulations for the…”
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Structure, Stability, and (Non)Reactivity of the Low-Index Surfaces of Crystalline B 2 O 3 –I by Assaf, Niveen W., De La Pierre, Marco, Altarawneh, Mohammednoor K., Radny, Marian W., Jiang, Zhong-Tao, Dlugogorski, Bogdan Z.

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