An accurate and transferable machine learning potential for carbon von Rowe, Patrick, Deringer, Volker L., Gasparotto, Piero, Csányi, Gábor, Michaelides, Angelos

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Recognizing molecular patterns by machine learning: an agnostic structural definition of the hydrogen bond von Gasparotto, Piero, Ceriotti, Michele

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Simulating the ghost: quantum dynamics of the solvated electron von Lan, Jinggang, Kapil, Venkat, Gasparotto, Piero, Ceriotti, Michele, Iannuzzi, Marcella, Rybkin, Vladimir V.

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Erratum: “An accurate and transferable machine learning potential for carbon” [J. Chem. Phys. 153, 034702 (2020)] von Rowe, Patrick, Deringer, Volker L., Gasparotto, Piero, Csányi, Gábor, Michaelides, Angelos

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Author Correction: Simulating the ghost: quantum dynamics of the solvated electron von Lan, Jinggang, Kapil, Venkat, Gasparotto, Piero, Ceriotti, Michele, Iannuzzi, Marcella, Rybkin, Vladimir V.

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Using Dimensionality Reduction to Analyze Protein Trajectories von Tribello, Gareth A, Gasparotto, Piero

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Kilohertz serial crystallography with the JUNGFRAU detector at a fourth-generation synchrotron source von Leonarski, Filip, Nan, Jie, Matej, Zdenek, Bertrand, Quentin, Furrer, Antonia, Gorgisyan, Ishkhan, Bjelčić, Monika, Kepa, Michal, Glover, Hannah, Hinger, Viktoria, Eriksson, Thomas, Cehovin, Aleksander, Eguiraun, Mikel, Gasparotto, Piero, Mozzanica, Aldo, Weinert, Tobias, Gonzalez, Ana, Standfuss, Jörg, Wang, Meitian, Ursby, Thomas, Dworkowski, Florian

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Atomic Motif Recognition in (Bio)Polymers: Benchmarks From the Protein Data Bank von Helfrecht, Benjamin A, Gasparotto, Piero, Giberti, Federico, Ceriotti, Michele

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Anharmonic and Quantum Fluctuations in Molecular Crystals: A First-Principles Study of the Stability of Paracetamol von Rossi, Mariana, Gasparotto, Piero, Ceriotti, Michele

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Reconstructing the infrared spectrum of a peptide from representative conformers of the full canonical ensemble von Kotobi, Amir, Schwob, Lucas, Vonbun-Feldbauer, Gregor B., Rossi, Mariana, Gasparotto, Piero, Feiler, Christian, Berden, Giel, Oomens, Jos, Oostenrijk, Bart, Scuderi, Debora, Bari, Sadia, Meißner, Robert H.

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Probing Defects and Correlations in the Hydrogen-Bond Network of ab Initio Water von Gasparotto, Piero, Hassanali, Ali A, Ceriotti, Michele

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Identifying and Tracking Defects in Dynamic Supramolecular Polymers von Gasparotto, Piero, Bochicchio, Davide, Ceriotti, Michele, Pavan, Giovanni M

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Recognizing Local and Global Structural Motifs at the Atomic Scale von Gasparotto, Piero, Meißner, Robert Horst, Ceriotti, Michele

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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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How do interfaces alter the dynamics of supercooled water? von Gasparotto, Piero, Fitzner, Martin, Cox, Stephen James, Sosso, Gabriele Cesare, Michaelides, Angelos

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Simulating the ghost: quantum dynamics of the solvated electron von Lan, Jinggang, Kapil, Venkat, Gasparotto, Piero, Ceriotti, Michele, Iannuzzi, Marcella, Rybkin, Vladimir V

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HydraScreen: A Generalizable Structure-Based Deep Learning Approach to Drug Discovery von Prat, Alvaro, Abdel Aty, Hisham, Bastas, Orestis, Kamuntavičius, Gintautas, Paquet, Tanya, Norvaišas, Povilas, Gasparotto, Piero, Tal, Roy

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Using Data-Reduction Techniques to Analyze Biomolecular Trajectories von Tribello, Gareth A., Gasparotto, Piero

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TORO Indexer: a PyTorch‐based indexing algorithm for kilohertz serial crystallography von Gasparotto, Piero, Barba, Luis, Stadler, Hans-Christian, Assmann, Greta, Mendonça, Henrique, Ashton, Alun W., Janousch, Markus, Leonarski, Filip, Béjar, Benjamín

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Mapping the Structure of Oxygen-Doped Wurtzite Aluminum Nitride Coatings from Ab Initio Random Structure Search and Experiments von Gasparotto, Piero, Fischer, Maria, Scopece, Daniele, Liedke, Maciej O, Butterling, Maik, Wagner, Andreas, Yildirim, Oguz, Trant, Mathis, Passerone, Daniele, Hug, Hans J, Pignedoli, Carlo A

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