Accelerating materials discovery using artificial intelligence, high performance computing and robotics von Pyzer-Knapp, Edward O., Pitera, Jed W., Staar, Peter W. J., Takeda, Seiji, Laino, Teodoro, Sanders, Daniel P., Sexton, James, Smith, John R., Curioni, Alessandro

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A New Piece in the Puzzle of Lithium/Air Batteries: Computational Study on the Chemical Stability of Propylene Carbonate in the Presence of Lithium Peroxide von Laino, Teodoro, Curioni, Alessandro

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Chemical reactivity of aprotic electrolytes on a solid Li2O2 surface: screening solvents for Li-air batteries von Laino, Teodoro, Curioni, Alessandro

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Reactive potential for the study of phase-change materials: GeTe von Zipoli, Federico, Curioni, Alessandro

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Thiols and Disulfides on the Au(111) Surface:  The Headgroup−Gold Interaction von Grönbeck, Henrik, Curioni, Alessandro, Andreoni, Wanda

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A simple model of molecular imaging with noncontact atomic force microscopy von Moll, Nikolaj, Gross, Leo, Mohn, Fabian, Curioni, Alessandro, Meyer, Gerhard

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Car-Parrinello Molecular Dynamics on Massively Parallel Computers von Hutter, Jürg, Curioni, Alessandro

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Corrigendum: A simple model of molecular imaging with noncontact atomic force microscopy (Nikolaj Moll et al 2012 New J. Phys. 14 083023) von Moll, Nikolaj, Gross, Leo, Mohn, Fabian, Curioni, Alessandro, Meyer, Gerhard

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Solid-State Electrolytes: Revealing the Mechanisms of Li-Ion Conduction in Tetragonal and Cubic LLZO by First-Principles Calculations von Meier, Katharina, Laino, Teodoro, Curioni, Alessandro

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Improved coarse-grained model for molecular-dynamics simulations of water nucleation von Zipoli, Federico, Laino, Teodoro, Stolz, Steffen, Martin, Elyette, Winkelmann, Christoph, Curioni, Alessandro

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Ab initio simulation of the equation of state and kinetics of shocked water von Goldman, Nir, Reed, Evan J., Kuo, I.-F. William, Fried, Laurence E., Mundy, Christopher J., Curioni, Alessandro

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Efficient linear scaling geometry optimization and transition-state search for direct wavefunction optimization schemes in density functional theory using a plane-wave basis von Billeter, Salomon R, Curioni, Alessandro, Andreoni, Wanda

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Ultrafast transformation of graphite to diamond: an ab initio study of graphite under shock compression von Mundy, Christopher J, Curioni, Alessandro, Goldman, Nir, Will Kuo, I-F, Reed, Evan J, Fried, Laurence E, Ianuzzi, Marcella

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Temperature Evolution in Nanoscale Carbon-Based Memory Devices Due to Local Joule Heating von Bachmann, T. A., Alexeev, A. M., Koelmans, W. W., Zipoli, Federico, Ott, A. K., Dou, C., Ferrari, A. C., Nagareddy, V. Karthik, Craciun, M. F., Jonnalagadda, V. P., Curioni, Alessandro, Sebastian, A., Eleftheriou, Evangelos, Wright, C. David

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Advancing biomolecular simulation through exascale HPC, AI and quantum computing von Pyzer-Knapp, Edward O., Curioni, Alessandro

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Artificial intelligence: Why we must get it right von Curioni, Alessandro

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Calculation of nonadiabatic couplings in density-functional theory von Billeter, Salomon R, Curioni, Alessandro

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Mixed-precision in-memory computing von Le Gallo, Manuel, Sebastian, Abu, Mathis, Roland, Manica, Matteo, Giefers, Heiner, Tuma, Tomas, Bekas, Costas, Curioni, Alessandro, Eleftheriou, Evangelos

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Freedom and Constraints of a Metal Atom Encapsulated in Fullerene Cages von Andreoni, W, Curioni, A

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High-resolution molecular orbital imaging using a p-wave STM tip von Gross, Leo, Moll, Nikolaj, Mohn, Fabian, Curioni, Alessandro, Meyer, Gerhard, Hanke, Felix, Persson, Mats

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