Phase Diagram of a Deep Potential Water Model von Zhang, Linfeng, Wang, Han, Car, Roberto, Weinan, E.

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DeePCG: Constructing coarse-grained models via deep neural networks von Zhang, Linfeng, Han, Jiequn, Wang, Han, Car, Roberto, E, Weinan

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Active learning of uniformly accurate interatomic potentials for materials simulation von Zhang, Linfeng, Lin, De-Ye, Wang, Han, Car, Roberto, E, Weinan

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Topological Nonsymmorphic Metals from Band Inversion von Muechler, Lukas, Alexandradinata, A., Neupert, Titus, Car, Roberto

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Signatures of a liquid–liquid transition in an ab initio deep neural network model for water von Gartner, Thomas E., Zhang, Linfeng, Piaggi, Pablo M., Car, Roberto, Panagiotopoulos, Athanassios Z., Debenedetti, Pablo G.

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Viscosity in water from first-principles and deep-neural-network simulations von Malosso, Cesare, Zhang, Linfeng, Car, Roberto, Baroni, Stefano, Tisi, Davide

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Deep neural network for the dielectric response of insulators von Zhang, Linfeng, Chen, Mohan, Wu, Xifan, Wang, Han, Weinan, E., Car, Roberto

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X-ray absorption signatures of the molecular environment in water and ice von Chen, Wei, Wu, Xifan, Car, Roberto

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The phase diagram of high-pressure superionic ice von Sun, Jiming, Clark, Bryan K., Torquato, Salvatore, Car, Roberto

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Manifestations of metastable criticality in the long-range structure of model water glasses von Gartner, Thomas E., Torquato, Salvatore, Car, Roberto, Debenedetti, Pablo G.

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QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials von Giannozzi, Paolo, Baroni, Stefano, Bonini, Nicola, Calandra, Matteo, Car, Roberto, Cavazzoni, Carlo, Ceresoli, Davide, Chiarotti, Guido L, Cococcioni, Matteo, Dabo, Ismaila, Dal Corso, Andrea, de Gironcoli, Stefano, Fabris, Stefano, Fratesi, Guido, Gebauer, Ralph, Gerstmann, Uwe, Gougoussis, Christos, Kokalj, Anton, Lazzeri, Michele, Martin-Samos, Layla, Marzari, Nicola, Mauri, Francesco, Mazzarello, Riccardo, Paolini, Stefano, Pasquarello, Alfredo, Paulatto, Lorenzo, Sbraccia, Carlo, Scandolo, Sandro, Sclauzero, Gabriele, Seitsonen, Ari P, Smogunov, Alexander, Umari, Paolo, Wentzcovitch, Renata M

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Hydrogen Dynamics in Supercritical Water Probed by Neutron Scattering and Computer Simulations von Andreani, Carla, Romanelli, Giovanni, Parmentier, Alexandra, Senesi, Roberto, Kolesnikov, Alexander I, Ko, Hsin-Yu, Calegari Andrade, Marcos F, Car, Roberto

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On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures von Santra, Biswajit, Klimes, Jirí, Tkatchenko, Alexandre, Alfè, Dario, Slater, Ben, Michaelides, Angelos, Car, Roberto, Scheffler, Matthias

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Band Engineering of Dirac Semimetals Using Charge Density Waves von Lei, Shiming, Teicher, Samuel M. L., Topp, Andreas, Cai, Kehan, Lin, Jingjing, Cheng, Guangming, Salters, Tyger H., Rodolakis, Fanny, McChesney, Jessica L., Lapidus, Saul, Yao, Nan, Krivenkov, Maxim, Marchenko, Dmitry, Varykhalov, Andrei, Ast, Christian R., Car, Roberto, Cano, Jennifer, Vergniory, Maia G., Ong, N. Phuan, Schoop, Leslie M.

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Functionalized Single Graphene Sheets Derived from Splitting Graphite Oxide von Schniepp, Hannes C, Li, Je-Luen, McAllister, Michael J, Sai, Hiroaki, Herrera-Alonso, Margarita, Adamson, Douglas H, Prud'homme, Robert K, Car, Roberto, Saville, Dudley A, Aksay, Ilhan A

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Large-Scale Structure and Hyperuniformity of Amorphous Ices von Martelli, Fausto, Torquato, Salvatore, Giovambattista, Nicolas, Car, Roberto

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Enhanced Thermal Decomposition of Nitromethane on Functionalized Graphene Sheets: Ab Initio Molecular Dynamics Simulations von Liu, Li-Min, Car, Roberto, Selloni, Annabella, Dabbs, Daniel M, Aksay, Ilhan A, Yetter, Richard A

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Intermolecular dynamical charge fluctuations in water : A signature of the H-bond network von SHARMA, Manu, RESTA, Raffaele, CAR, Roberto

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Analytical nuclear gradients for the range-separated many-body dispersion model of noncovalent interactions von Blood-Forsythe, Martin A, Markovich, Thomas, DiStasio, Jr, Robert A, Car, Roberto, Aspuru-Guzik, Alán

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Calculation of near-edge x-ray-absorption fine structure at finite temperatures: spectral signatures of hydrogen bond breaking in liquid water von Hetényi, Balázs, De Angelis, Filippo, Giannozzi, Paolo, Car, Roberto

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