Sfoglia per Autore
Beyond Single-Reference Fixed-Node Approximation in Ab Initio Diffusion Monte Carlo Using Antisymmetrized Geminal Power Applied to Systems with Hundreds of Electrons
2024 Nakano, Kousuke; Sorella, Sandro; Alfe, Dario; Zen, Andrea
How Accurate Are Simulations and Experiments for the Lattice Energies of Molecular Crystals?
2024 Della Pia, Flaviano; Zen, Andrea; Alfe, Dario; Michaelides, Angelos
Many-Body Methods for Surface Chemistry Come of Age: Achieving Consensus with Experiments
2023 Shi, B. X.; Zen, A.; Kapil, V.; Nagy, P. R.; Gruneis, A.; Michaelides, A.
Mesoscale Simulations Reveal How Salt Influences Clay Particles Agglomeration in Aqueous Dispersions
2023 Le, T. T. B.; Finney, A. R.; Zen, A.; Bui, T.; Tay, W. J.; Chellappah, K.; Salvalaglio, M.; Michaelides, A.; Striolo, A.
Unraveling H2 chemisorption and physisorption on metal decorated graphene using quantum Monte Carlo
2023 Al-Hamdani, Yasmine S; Zen, Andrea; Alfe, Dario
Quantifying the Impact of Halogenation on Intermolecular Interactions and Binding Modes of Aromatic Molecules
2023 Tyagi, Ritaj; Zen, Andrea; Voora, Vamsee K.
Mechanisms of adsorbing hydrogen gas on metal decorated graphene
2023 Al-Hamdani, Yasmine S.; Zen, Andrea; Michaelides, Angelos; Alfe, Dario
DMC-ICE13: ambient and high pressure polymorphs of ice from Diffusion Monte Carlo and Density Functional Theory
2022 Della Pia, Flaviano; Zen, Andrea; Alfe, Dario; Michaelides, Angelos
General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides
2022 Shi, B. X.; Kapil, V.; Zen, A.; Chen, J.; Alavi, A.; Michaelides, A.
Materials and Molecular Modeling at the Exascale
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
2022 Zen, A.; Bui, T.; Bao Le, T. T.; Tay, W. J.; Chellappah, K.; Collins, I. R.; Rickman, R. D.; Striolo, A.; Michaelides, A.
Beyond GGA total energies for solids and surfaces
2022 Zen, A.; Gruneis, A.; Alfe', D.; Rossi, M.
The first-principles phase diagram of monolayer nanoconfined water
2022 Kapil, Venkat; Schran, Christoph; Zen, Andrea; Chen, Ji; Pickard, Chris J.; Michaelides, Angelos
Defect-Dependent Corrugation in Graphene
2021 Thiemann, F. L.; Rowe, P.; Zen, A.; Muller, E. A.; Michaelides, A.
Interactions between large molecules pose a puzzle for reference quantum mechanical methods
2021 Al-Hamdani, Yasmine S; Nagy, Péter R; Zen, Andrea; Barton, Dennis; Kállay, Mihály; Brandenburg, Jan Gerit; Tkatchenko, Alexandre
TurboRVB: A many-body toolkit for ab initio electronic simulations by quantum Monte Carlo
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.
Hydration of NH4+ in Water: Bifurcated Hydrogen Bonding Structures and Fast Rotational Dynamics
2020 Guo, J.; Zhou, L.; Zen, A.; Michaelides, A.; Wu, X.; Wang, E.; Xu, L.; Chen, J.
Physisorption of Water on Graphene: Subchemical Accuracy from Many-Body Electronic Structure Methods
2019 Brandenburg, Jan Gerit; Zen, Andrea; Fitzner, Martin; Ramberger, Benjamin; Kresse, Georg; Tsatsoulis, Theodoros; Grüneis, Andreas; Michaelides, Angelos; Alfè, Dario
Interaction between water and carbon nanostructures: How good are current density functional approximations?
2019 Brandenburg, Jan Gerit; Zen, Andrea; Alfè, Dario; Michaelides, Angelos
A new scheme for fixed node diffusion quantum Monte Carlo with pseudopotentials: Improving reproducibility and reducing the trial-wave-function bias
2019 Zen, Andrea; Brandenburg, Jan Gerit; Michaelides, Angelos; Alfè, Dario
Titolo | Tipologia | Data di pubblicazione | Autore(i) | File |
---|---|---|---|---|
Beyond Single-Reference Fixed-Node Approximation in Ab Initio Diffusion Monte Carlo Using Antisymmetrized Geminal Power Applied to Systems with Hundreds of Electrons | 1.1 Articolo in rivista | 2024 | Nakano, Kousuke; Sorella, Sandro; Alfe, Dario; Zen, Andrea | |
How Accurate Are Simulations and Experiments for the Lattice Energies of Molecular Crystals? | 1.1 Articolo in rivista | 2024 | Della Pia, Flaviano; Zen, Andrea; Alfe, Dario; Michaelides, Angelos | |
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. | |
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. | |
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. | |
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 | |
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 | |
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. | |
Beyond GGA total energies for solids and surfaces | 1.1 Articolo in rivista | 2022 | Zen, A.; Gruneis, A.; Alfe', D.; Rossi, M. | |
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 | |
Defect-Dependent Corrugation in Graphene | 1.1 Articolo in rivista | 2021 | Thiemann, F. L.; Rowe, P.; Zen, A.; Muller, E. A.; Michaelides, A. | |
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 | |
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. | |
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. | |
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 | |
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 | |
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 |
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