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Titolo Tipologia Data di pubblicazione Autore(i) File
Mechanisms of adsorbing hydrogen gas on metal decorated graphene 1.1 Articolo in rivista 2023 Al-Hamdani, Yasmine S.; Zen, Andrea; Michaelides, Angelos; Alfe, Dario
Mesoscale Simulations Reveal How Salt Influences Clay Particles Agglomeration in Aqueous Dispersions 1.1 Articolo in rivista 2023 Le, T. T. B.; Finney, A. R.; Zen, A.; Bui, T.; Tay, W. J.; Chellappah, K.; Salvalaglio, M.; Michaelides, A.; Striolo, A.
Many-Body Methods for Surface Chemistry Come of Age: Achieving Consensus with Experiments 1.1 Articolo in rivista 2023 Shi, B. X.; Zen, A.; Kapil, V.; Nagy, P. R.; Gruneis, A.; Michaelides, A.
Unraveling H2 chemisorption and physisorption on metal decorated graphene using quantum Monte Carlo 1.1 Articolo in rivista 2023 Al-Hamdani, Yasmine S; Zen, Andrea; Alfe, Dario
Quantifying the Impact of Halogenation on Intermolecular Interactions and Binding Modes of Aromatic Molecules 1.1 Articolo in rivista 2023 Tyagi, Ritaj; Zen, Andrea; Voora, Vamsee K.
General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides 1.1 Articolo in rivista 2022 Shi, B. X.; Kapil, V.; Zen, A.; Chen, J.; Alavi, A.; Michaelides, A.
Materials and Molecular Modeling at the Exascale 1.1 Articolo in rivista 2022 Keal, T. W.; Elena, A. -M.; Sokol, A. A.; Stoneham, K.; Probert, M. I. J.; Cucinotta, C. S.; Willock, D. J.; Logsdail, A. J.; Zen, A.; Hasnip, P. J.; Bush, I. J.; Watkins, M.; Alfe', D.; Skylaris, C. -K.; Curchod, B. F. E.; Cai, Q.; Woodley, S. M.
Long-Range Ionic and Short-Range Hydration Effects Govern Strongly Anisotropic Clay Nanoparticle Interactions 1.1 Articolo in rivista 2022 Zen, A.; Bui, T.; Bao Le, T. T.; Tay, W. J.; Chellappah, K.; Collins, I. R.; Rickman, R. D.; Striolo, A.; Michaelides, A.
The first-principles phase diagram of monolayer nanoconfined water 1.1 Articolo in rivista 2022 Kapil, Venkat; Schran, Christoph; Zen, Andrea; Chen, Ji; Pickard, Chris J.; Michaelides, Angelos
Beyond GGA total energies for solids and surfaces 1.1 Articolo in rivista 2022 Zen, A.; Gruneis, A.; Alfe', D.; Rossi, M.
DMC-ICE13: ambient and high pressure polymorphs of ice from Diffusion Monte Carlo and Density Functional Theory 1.1 Articolo in rivista 2022 Della Pia, Flaviano; Zen, Andrea; Alfe, Dario; Michaelides, Angelos
Interactions between large molecules pose a puzzle for reference quantum mechanical methods 1.1 Articolo in rivista 2021 Al-Hamdani, Yasmine S; Nagy, Péter R; Zen, Andrea; Barton, Dennis; Kállay, Mihály; Brandenburg, Jan Gerit; Tkatchenko, Alexandre
Defect-Dependent Corrugation in Graphene 1.1 Articolo in rivista 2021 Thiemann, F. L.; Rowe, P.; Zen, A.; Muller, E. A.; Michaelides, A.
Hydration of NH4+ in Water: Bifurcated Hydrogen Bonding Structures and Fast Rotational Dynamics 1.1 Articolo in rivista 2020 Guo, J.; Zhou, L.; Zen, A.; Michaelides, A.; Wu, X.; Wang, E.; Xu, L.; Chen, J.
TurboRVB: A many-body toolkit for ab initio electronic simulations by quantum Monte Carlo 1.1 Articolo in rivista 2020 Nakano, K.; Attaccalite, C.; Barborini, M.; Capriotti, L.; Casula, M.; Coccia, E.; Dagrada, M.; Genovese, C.; Luo, Y.; Mazzola, G.; Zen, A.; Sorella, S.
Physisorption of Water on Graphene: Subchemical Accuracy from Many-Body Electronic Structure Methods 1.1 Articolo in rivista 2019 Brandenburg, Jan Gerit; Zen, Andrea; Fitzner, Martin; Ramberger, Benjamin; Kresse, Georg; Tsatsoulis, Theodoros; Grüneis, Andreas; Michaelides, Angelos; Alfè, Dario
A new scheme for fixed node diffusion quantum Monte Carlo with pseudopotentials: Improving reproducibility and reducing the trial-wave-function bias 1.1 Articolo in rivista 2019 Zen, Andrea; Brandenburg, Jan Gerit; Michaelides, Angelos; Alfè, Dario
Interaction between water and carbon nanostructures: How good are current density functional approximations? 1.1 Articolo in rivista 2019 Brandenburg, Jan Gerit; Zen, Andrea; Alfè, Dario; Michaelides, Angelos
Fast and accurate quantum Monte Carlo for molecular crystals 1.1 Articolo in rivista 2018 Zen, Andrea; Brandenburg, Jan Gerit; Klimeš, Jiří; Tkatchenko, Alexandre; Alfè, Dario; Michaelides, Angelos
Communication: Truncated non-bonded potentials can yield unphysical behavior in molecular dynamics simulations of interfaces 1.1 Articolo in rivista 2017 Fitzner, M.; Joly, L.; Ma, M.; Sosso, G. C.; Zen, A.; Michaelides, A.
Mostrati risultati da 1 a 20 di 40
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