检索结果 - Michaelides, Angelos

Entropy governs the structure and reactivity of water dissociation under electric fields 由 Litman, Yair, Michaelides, Angelos

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Mechanisms for the Formation of Active Sites in Single-Atom Alloys 由 Karageorgiou, Ioannis, Michaelides, Angelos, Berger, Fabian

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When Is Nanoconfined Water Different From Interfacial Water? 由 Advincula, Xavier R., Schran, Christoph, Michaelides, Angelos

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How Accurate Are DFT Forces? Unexpectedly Large Uncertainties in Molecular Datasets 由 Kuryla, Domantas, Berger, Fabian, Csányi, Gábor, Michaelides, Angelos

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Interaction between water and carbon nanostructures: How good are current density functional approximations? 由 Brandenburg, Jan Gerit, Zen, Andrea, Alfè, Dario, Michaelides, Angelos

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DMC-ICE13: ambient and high pressure polymorphs of ice from Diffusion Monte Carlo and Density Functional Theory 由 Della Pia, Flaviano, Zen, Andrea, Alfè, Dario, Michaelides, Angelos

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Mechanisms of adsorbing hydrogen gas on metal decorated graphene 由 Al-Hamdani, Yasmine S., Zen, Andrea, Michaelides, Angelos, Alfè, Dario

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How accurate are simulations and experiments for the lattice energies of molecular crystals? 由 Della Pia, Flaviano, Zen, Andrea, Alfè, Dario, Michaelides, Angelos

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Defects induce phase transition from dynamic to static rippling in graphene 由 Thiemann, Fabian L., Scalliet, Camille, Müller, Erich A., Michaelides, Angelos

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The Wetting of H$_2$O by CO$_2$ 由 Brookes, Samuel G. H., Kapil, Venkat, Schran, Christoph, Michaelides, Angelos

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Protons accumulate at the graphene-water interface 由 Advincula, Xavier R., Fong, Kara D., Michaelides, Angelos, Schran, Christoph

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CO2 Hydration at the Air-Water Interface: A Surface-Mediated 'In and Out' Mechanism 由 Brookes, Samuel G. H., Kapil, Venkat, Michaelides, Angelos, Schran, Christoph

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How Crystalline is Low-Density Amorphous Ice? 由 Davies, Michael Benedict, Rosu-Finsen, Alexander, Salzmann, Christoph G., Michaelides, Angelos

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Going for Gold(-Standard): Attaining Coupled Cluster Accuracy in Oxide-Supported Nanoclusters 由 Shi, Benjamin X., Wales, David J., Michaelides, Angelos, Myung, Chang Woo

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Quasi-one-dimensional hydrogen bonding in nanoconfined ice 由 Ravindra, Pavan, Advincula, Xavier R., Schran, Christoph, Michaelides, Angelos, Kapil, Venkat

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Defect-Dependent Corrugation in Graphene 由 Thiemann, Fabian L., Rowe, Patrick, Zen, Andrea, Müller, Erich A., Michaelides, Angelos

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To Pair or not to Pair? Machine-Learned Explicitly-Correlated Electronic Structure for NaCl in Water 由 O'Neill, Niamh, Shi, Benjamin X., Fong, Kara, Michaelides, Angelos, Schran, Christoph

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Introduction to machine learning potentials for atomistic simulations 由 Thiemann, Fabian L., O'Neill, Niamh, Kapil, Venkat, Michaelides, Angelos, Schran, Christoph

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The first-principles phase diagram of monolayer nanoconfined water 由 Kapil, Venkat, Schran, Christoph, Zen, Andrea, Chen, Ji, Pickard, Chris J., Michaelides, Angelos

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On the increase of the melting temperature of water confined in one-dimensional nano-cavities 由 Della Pia, Flaviano, Zen, Andrea, Kapil, Venkat, Thiemann, Fabian L., Alfè, Dario, Michaelides, Angelos

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