Wetting Properties of the CO2–Water–Calcite System via Molecular Simulations: Shape and Size Effects von Silvestri, A, Ataman, E, Budi, A, Stipp, S. L. S, Gale, J. D, Raiteri, P

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Atomistic simulations of calcium aluminosilicate interfaced with liquid water von Vuković, F., Garcia, N. A., Perera, S., Turchi, M., Andersson, M. P., Solvang, M., Raiteri, P., Walsh, T. R.

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Wetting Properties of the CO 2 -Water-Calcite System via Molecular Simulations: Shape and Size Effects von Silvestri, A, Ataman, E, Budi, A, Stipp, S L S, Gale, J D, Raiteri, P

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A Quantum Mechanically Derived Force Field To Predict CO2 Adsorption on Calcite {10.4} in an Aqueous Environment von Silvestri, A, Budi, A, Ataman, E, Olsson, M. H. M, Andersson, M. P, Stipp, S. L. S, Gale, J. D, Raiteri, P

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Investigating the Polymorphism in PR179: A Combined Crystal Structure Prediction and Metadynamics Study von Zykova-Timan, T, Raiteri, P, Parrinello, M

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Inhibition of ice growth by a supramolecular assembly von Drori, R., Li, C., Hu, C., Raiteri, P., Rohl, A., Ward, M., Kahr, B.

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Microscopic Evidence for Liquid-Liquid Separation in Supersaturated CaCO3 Solutions von WALLACE, Adam F, HEDGES, Lester O, FERNANDEZ-MARTINEZ, Alejandro, RAITERI, Paolo, GALE, Julian D, WAYCHUNAS, Glenn A, WHITELAM, Stephen, BANFIELD, Jillian F, DE YOREO, James J

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PLUMED: A portable plugin for free-energy calculations with molecular dynamics von Bonomi, Massimiliano, Branduardi, Davide, Bussi, Giovanni, Camilloni, Carlo, Provasi, Davide, Raiteri, Paolo, Donadio, Davide, Marinelli, Fabrizio, Pietrucci, Fabio, Broglia, Ricardo A., Parrinello, Michele

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Efficient Reconstruction of Complex Free Energy Landscapes by Multiple Walkers Metadynamics von Raiteri, Paolo, Laio, Alessandro, Gervasio, Francesco Luigi, Micheletti, Cristian, Parrinello, Michele

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Strain maps at the atomic scale below Ge pyramids and domes on a Si substrate von Raiteri, P., Miglio, Leo, Valentinotti, F., Celino, M.

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Exploring Polymorphism: The Case of Benzene von Raiteri, Paolo, Martoňák, Roman, Parrinello, Michele

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Stress induced surface melting during the growth of the Ge wetting layer on Si(0 0 1) and Si(1 1 1) von Rosei, F, Raiteri, P

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Anisotropy of Earth's D layer and stacking faults in the MgSiO3 post-perovskite phase von OGANOV, Artem R, MARTONAK, Roman, LAIO, Alessandro, RAITERI, Paolo, PARRINELLO, Michele

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Point defects and stacking faults in TiSi2 phases by tight binding molecular dynamics von Iannuzzi, M, Raiteri, P, Celino, M, Miglio, L

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Influence of isotropic and biaxial strain on proton conduction in Y-doped BaZrO3: a reactive molecular dynamics study von Ottochian, Alistar, Dezanneau, Guilhem, Gilles, Clément, Raiteri, Paolo, Knight, Chris, Gale, Julian D.

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Formation of strain-induced Si-rich and Ge-rich nanowires at misfit dislocations in SiGe: A model supported by photoluminescence data von Martinelli, Lucio, Marzegalli, A., Raiteri, P., Bollani, M., Montalenti, F., Miglio, Leo, Chrastina, D., Isella, G., von Känel, H.

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Stress, strain and elastic energy at nanometric Ge dots on Si(0 0 1) von Raiteri, P., Valentinotti, F., Miglio, L.

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A Quantum Mechanically Derived Force Field To Predict CO 2 Adsorption on Calcite {10.4} in an Aqueous Environment von Silvestri, A., Budi, A., Ataman, E., Olsson, M. H. M., Andersson, M. P., Stipp, S. L. S., Gale, J. D., Raiteri, P.

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Topological Defects and Bulk Melting of Hexagonal Ice von Donadio, Davide, Raiteri, Paolo, Parrinello, Michele

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Promoting transparency and reproducibility in enhanced molecular simulations von Bonomi, M, Bussi, G, Camilloni, C, Tribello, GA, Banas, P, Barducci, A, Bernetti, M, Bolhuis, PG, Bottaro, S, Branduardi, D, Capelli, R, Carloni, P, Ceriotti, M, Cesari, A, Chen, H, Chen, W, Colizzi, F, De, S, De La Pierre, M, Donadio, D, Drobot, V, Ensing, B, Ferguson, AL, Filizola, M, Fraser, JS, Fu, H, Gasparotto, P, Gervasio, FL, Giberti, F, Gil-Ley, A, Giorgino, T, Heller, GT, Hocky, GM, Iannuzzi, M, Invernizzi, M, Jelfs, KE, Jussupow, A, Kirilin, E, Laio, A, Limongelli, V, Lindorff-Larsen, K, Lohr, T, Marinelli, F, Martin-Samos, L, Masetti, M, Meyer, R, Michaelides, A, Molteni, C, Morishita, T, Nava, M, Paissoni, C, Papaleo, E, Parrinello, M, Pfaendtner, J, Piaggi, P, Piccini, G, Pietropaolo, A, Pietrucci, F, Pipolo, S, Provasi, D, Quigley, D, Raiteri, P, Raniolo, S, Rydzewski, J, Salvalaglio, M, Sosso, GC, Spiwok, V, Sponer, J, Swenson, DWH, Tiwary, P, Valsson, O, Vendruscolo, M, Voth, GA, White, A

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