| Nome |
# |
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Quantum ESPRESSO toward the exascale, file dd8a4bf9-0806-20a0-e053-d805fe0a8cb0
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608
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The CECAM electronic structure library and the modular software development paradigm, file dd8a4bf8-dd92-20a0-e053-d805fe0a8cb0
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115
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Lithium Adsorption on Graphene at Finite Temperature, file dd8a4bf8-4a0d-20a0-e053-d805fe0a8cb0
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96
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Ag-Cu catalysts for ethylene epoxidation: Selectivity and activity descriptors, file dd8a4bf8-e4a2-20a0-e053-d805fe0a8cb0
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78
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The (1x1)-> hexagonal structural transition on Pt(100) studied by high-energy resolution core level photoemission, file dd8a4bf8-ef57-20a0-e053-d805fe0a8cb0
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62
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Core level shifts of undercoordinated Pt atoms, file dd8a4bf8-d9f3-20a0-e053-d805fe0a8cb0
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54
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Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions, file dd8a4bf8-d76a-20a0-e053-d805fe0a8cb0
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51
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v-P 2 O 5 micro-clustering in P-doped silica studied by a first-principles Raman investigation, file dd8a4bf8-dd54-20a0-e053-d805fe0a8cb0
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47
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A systematic approach to generating accurate neural network potentials: the case of carbon, file dd8a4bf9-0f39-20a0-e053-d805fe0a8cb0
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45
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Advanced capabilities for materials modelling with Quantum ESPRESSO, file dd8a4bf8-3772-20a0-e053-d805fe0a8cb0
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41
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A parallel orbital-updating based plane-wave basis method for electronic structure calculations, file dd8a4bf8-3770-20a0-e053-d805fe0a8cb0
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36
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Analysis of methane-to-methanol conversion on clean and defective Rh surfaces, file dd8a4bf7-179d-20a0-e053-d805fe0a8cb0
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34
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Compact atomic descriptors enable accurate predictions via linear models, file dd8a4bf9-0f97-20a0-e053-d805fe0a8cb0
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33
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zeta-Glycine: insight into the mechanism of a polymorphic phase transition, file dd8a4bf7-eae1-20a0-e053-d805fe0a8cb0
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31
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Collective dipole effects in ionic transport under electric fields, file dd8a4bf8-de01-20a0-e053-d805fe0a8cb0
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31
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Beyond the random phase approximation with a local exchange vertex, file dd8a4bf8-41a8-20a0-e053-d805fe0a8cb0
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27
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Ab initio study of phonons in wurtzite AlxGa1-xN alloys, file dd8a4bf8-c9f7-20a0-e053-d805fe0a8cb0
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25
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Data-driven simulation and characterisation of gold nanoparticle melting, file dd8a4bf9-0f95-20a0-e053-d805fe0a8cb0
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24
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Substrate doping: A strategy for enhancing reactivity on gold nanocatalysts by tuning sp bands, file dd8a4bf7-1beb-20a0-e053-d805fe0a8cb0
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22
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Templated growth of metal-organic coordination chains at surfaces, file dd8a4bf7-b944-20a0-e053-d805fe0a8cb0
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21
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Interplay between bonding and magnetism in the binding of NO to Rh clusters, file dd8a4bf8-f45d-20a0-e053-d805fe0a8cb0
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21
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First-principles characterization of Mg low-index surfaces: Structure, reconstructions, and surface core-level shifts, file dd8a4bf8-d639-20a0-e053-d805fe0a8cb0
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18
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Effects of disorder on the optical gap of (Zn,Mg)(S,Se), file dd8a4bf7-21a8-20a0-e053-d805fe0a8cb0
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17
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Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials, file dd8a4bf8-dae3-20a0-e053-d805fe0a8cb0
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17
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Nature of the Volume Isotope Effect in Ice, file dd8a4bf7-1a95-20a0-e053-d805fe0a8cb0
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11
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Reproducibility in density functional theory calculations of solids, file dd8a4bf7-66bb-20a0-e053-d805fe0a8cb0
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6
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Methane dehydrogenation on Rh@Cu(111): a first-principles study of a model catalyst, file dd8a4bf7-1c8f-20a0-e053-d805fe0a8cb0
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4
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Growing borophene on metal substrates: A theoretical study of the role of oxygen on Al(111), file edf67e36-8766-4778-baa7-731f4bd70104
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4
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QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials, file dd8a4bf7-2084-20a0-e053-d805fe0a8cb0
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3
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Phonons and related crystal properties from density-functional perturbation theory, file dd8a4bf7-2114-20a0-e053-d805fe0a8cb0
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3
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Structural, electronic, and magnetic properties of Fe2SiO4 fayalite: Comparison of LDA and GGA results, file dd8a4bf7-2d6a-20a0-e053-d805fe0a8cb0
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3
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Photoactivated processes in optical fibers: generation and conversion mechanisms of twofold coordinated Si and Ge atoms, file dd8a4bf7-930c-20a0-e053-d805fe0a8cb0
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3
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Clusters of Defects as a Possible Origin of Random Telegraph Signal in Imager Devices: a DFT based Study, file d60448a7-9b41-4fba-a748-44f2e5b7fb95
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2
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Activation-Relaxation Technique: An efficient way to find minima and saddle points of potential energy surfaces, file da7d4c55-2fe6-406c-aa46-602f3eeb51db
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2
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Structure and dynamics of the missing-row reconstruction on O/Cu(001) and O/Ag(001), file dd8a4bf7-0f80-20a0-e053-d805fe0a8cb0
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2
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DFT study of a weakly pi-bonded C2H4 on oxygen-covered Ag(100), file dd8a4bf7-0f82-20a0-e053-d805fe0a8cb0
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2
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Multilayer thermal expansion of Be(0001) determined from surface core level shifts, file dd8a4bf7-112f-20a0-e053-d805fe0a8cb0
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2
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The Interaction of Ethylene with Perfect and Defective Ag(001) Surfaces, file dd8a4bf7-1131-20a0-e053-d805fe0a8cb0
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2
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Adsorption of ethylene on stepped Ag(n10) surfaces, file dd8a4bf7-113a-20a0-e053-d805fe0a8cb0
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2
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Structural and electronic properties of a wide-gap quaternary solid solution: Zn,Mg S,Se, file dd8a4bf7-11ac-20a0-e053-d805fe0a8cb0
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2
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First-principles calculation of the thermal properties of silver, file dd8a4bf7-11bc-20a0-e053-d805fe0a8cb0
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2
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Ab initio phonon dispersions of Fe and Ni, file dd8a4bf7-11c2-20a0-e053-d805fe0a8cb0
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2
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Co-adsorption of ethylene and oxygen on the Ag(001) surface, file dd8a4bf7-1378-20a0-e053-d805fe0a8cb0
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2
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Piezoelectric properties of III-V semiconductors from first-principles linear-response theory, file dd8a4bf7-1387-20a0-e053-d805fe0a8cb0
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2
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Anomalous Pressure-Induced Transition(s) in Ice XI, file dd8a4bf7-164a-20a0-e053-d805fe0a8cb0
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2
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Taming multiple valency with density functionals: a case study of defective ceria, file dd8a4bf7-1698-20a0-e053-d805fe0a8cb0
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2
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SixC1−xO2 alloys: A possible route to stabilize carbon-based silica-like solids?, file dd8a4bf7-1a7b-20a0-e053-d805fe0a8cb0
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2
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Subsurface oxygen stabilization by a third species: carbonates on Ag(210), file dd8a4bf7-1c7c-20a0-e053-d805fe0a8cb0
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2
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Hydrogen and coordination bonding supramolecular structures of trimesic acid on Cu(110), file dd8a4bf7-1d05-20a0-e053-d805fe0a8cb0
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2
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Stability of intermediate states for ethylene epoxidation on Ag-Cu alloy catalyst: A first-principles investigation, file dd8a4bf7-1d64-20a0-e053-d805fe0a8cb0
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2
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Templated growth of metal-organic coordination chains at surfaces, file dd8a4bf7-1f07-20a0-e053-d805fe0a8cb0
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2
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Structural models of activated gamma-alumina surfaces revisited: Thermodynamics, NMR and IR spectroscopies from ab initio calculations, file dd8a4bf7-1fb3-20a0-e053-d805fe0a8cb0
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2
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Engineering the reactivity of metal catalysts: A model study of methane dehydrogenation on Rh(111), file dd8a4bf7-2224-20a0-e053-d805fe0a8cb0
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2
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Ab initio calculation of phonon dispersions in semiconductors, file dd8a4bf7-2baf-20a0-e053-d805fe0a8cb0
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2
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On-surface and subsurface adsorption of oxygen on stepped Ag(210) and Ag(410) surfaces, file dd8a4bf7-2fea-20a0-e053-d805fe0a8cb0
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2
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Beyond the random phase approximation with a local exchange vertex, file dd8a4bf8-4b5b-20a0-e053-d805fe0a8cb0
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2
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Finding Reaction Pathways and Transition States: R-ARTn and d-ARTn as an Efficient and Versatile Alternative to String Approaches, file dd8a4bf8-dae2-20a0-e053-d805fe0a8cb0
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2
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Pressure induced high spin to low spin transition in magnesiowüstite, file 0819a384-0754-4977-934a-e6e177acc276
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1
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Developing a Neural Network potential to investigate interface phenomena in solid-phase epitaxy, file 9e49d0ee-ca39-436c-8851-6fbe72111996
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1
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Divide-and-conquer potentials enable scalable and accurate predictions of forces and energies in atomistic systems, file cdd9898d-7d6e-4ece-b03a-ba4476a4a564
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1
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Spin Transition in magnesiowustite in earth's lower mantle, file dd8a4bf7-10f8-20a0-e053-d805fe0a8cb0
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1
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Vacancy self-diffusion parameters in tungsten: Finite electron-temperature LDA calculations, file dd8a4bf7-110a-20a0-e053-d805fe0a8cb0
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1
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Tuning the morphology of gold clusters by substrate doping, file dd8a4bf7-1112-20a0-e053-d805fe0a8cb0
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1
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Effective coordination number: A simple indicator of activation energies for NO dissociation on Rh(100) surfaces, file dd8a4bf7-111a-20a0-e053-d805fe0a8cb0
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1
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CO/Pt(111): GGA density functional study of site preference for adsorption, file dd8a4bf7-111f-20a0-e053-d805fe0a8cb0
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1
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Effective coordination as a predictor of adsorption energies: A model study of NO on Rh(100) and Rh/MgO(100) surfaces, file dd8a4bf7-1121-20a0-e053-d805fe0a8cb0
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1
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First-principles codes for computational crystallography in the Quantum-ESPRESSO package, file dd8a4bf7-112e-20a0-e053-d805fe0a8cb0
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1
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Role of defects in the electronic properties of amorphous/crystalline Si interface, file dd8a4bf7-1133-20a0-e053-d805fe0a8cb0
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1
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Surface oscillatory thermal expansion: Mg(10(1)over-bar0), file dd8a4bf7-1134-20a0-e053-d805fe0a8cb0
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1
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Dipole-quadrupole interactions and the nature of phase III of compressed hydrogen, file dd8a4bf7-1137-20a0-e053-d805fe0a8cb0
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1
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Floating bonds and gap states in a-Si and a-Si : H from first principles calculations, file dd8a4bf7-11aa-20a0-e053-d805fe0a8cb0
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1
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Structure and phase stability of GaxIn1−xP solid solutions from computational alchemy, file dd8a4bf7-11b0-20a0-e053-d805fe0a8cb0
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1
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Phonon dispersions in GaxAl1−xAs alloys, file dd8a4bf7-11b4-20a0-e053-d805fe0a8cb0
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1
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Structure and thermodynamics of SixGe1−x alloys from ab initio Monte Carlo simulations, file dd8a4bf7-11b6-20a0-e053-d805fe0a8cb0
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1
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In-plane Raman scattering of (001)-Si/Ge superlattices: Theory and experiment, file dd8a4bf7-11b8-20a0-e053-d805fe0a8cb0
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1
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Lattice dynamics of metals from density-functional perturbation theory, file dd8a4bf7-11ba-20a0-e053-d805fe0a8cb0
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1
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First-principles study of vacancy formation and migration energies in tantalum, file dd8a4bf7-11be-20a0-e053-d805fe0a8cb0
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1
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Temperature-dependent surface relaxations of Ag(111), file dd8a4bf7-11c0-20a0-e053-d805fe0a8cb0
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1
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Ab initio calculation of the thermal properties of Cu: Performance of the LDA and GGA, file dd8a4bf7-137c-20a0-e053-d805fe0a8cb0
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1
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The reconstruction of Rh(001) upon oxygen adsorption, file dd8a4bf7-1383-20a0-e053-d805fe0a8cb0
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1
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Ab-initio dynamical properties of the Be(0001) surface, file dd8a4bf7-1385-20a0-e053-d805fe0a8cb0
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1
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Interface mode in Si/Ge superlattices: Theory and experiments, file dd8a4bf7-1389-20a0-e053-d805fe0a8cb0
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1
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Phonons in Si-Ge systems: An ab initio interatomic-force-constant approach, file dd8a4bf7-14fc-20a0-e053-d805fe0a8cb0
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1
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Effects of disorder on the vibrational properties of sige alloys: Failure of mean-field approximations, file dd8a4bf7-14fe-20a0-e053-d805fe0a8cb0
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1
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Anisotropic thermal expansion in silicates: A density functional study of beta-eucryptite and related materials, file dd8a4bf7-1500-20a0-e053-d805fe0a8cb0
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1
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Disproportionation phenomena on free and strained Sn/Ge(111) and Sn/Si(111) surfaces, file dd8a4bf7-1545-20a0-e053-d805fe0a8cb0
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1
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Reply to "Comment on 'Taming multiple valency with density functionals: A case study of defective ceria'", file dd8a4bf7-15b3-20a0-e053-d805fe0a8cb0
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1
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Toward an accurate and efficient theory of physisorption. I. Development of an augmented density-functional theory model, file dd8a4bf7-17f2-20a0-e053-d805fe0a8cb0
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1
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Electronic and atomistic structures of clean and reduced ceria surfaces, file dd8a4bf7-1b7a-20a0-e053-d805fe0a8cb0
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1
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Highly Under-coordinated atoms at Rh surfaces: interplay of strain and coordination effects on core level shift, file dd8a4bf7-1b7f-20a0-e053-d805fe0a8cb0
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1
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Structure and dynamics of oxygen adsorbed on Ag(100) vicinal surfaces, file dd8a4bf7-1be1-20a0-e053-d805fe0a8cb0
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1
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Ab initio self-consistent total-energy calculations within the EXX/RPA formalism, file dd8a4bf7-1bec-20a0-e053-d805fe0a8cb0
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1
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Geometric and electronic structure of the N/Rh(100) system by core-level photoelectron spectroscopy: Experiment and Theory, file dd8a4bf7-1cdb-20a0-e053-d805fe0a8cb0
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1
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Direct methane-to-methanol conversion: Insight from first-principles calculations, file dd8a4bf7-1cf9-20a0-e053-d805fe0a8cb0
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1
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On-surface and sub-surface oxygen adsorption on Ag(210): vibrational properties, file dd8a4bf7-1d76-20a0-e053-d805fe0a8cb0
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1
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Successful a priori modeling of CO adsorption on Pt(111) using periodic hybrid density functional theory, file dd8a4bf7-1e7a-20a0-e053-d805fe0a8cb0
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1
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alpha beta phase transition in tin: A theoretical study based on density-functional perturbation theory, file dd8a4bf7-1e7f-20a0-e053-d805fe0a8cb0
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1
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Phonon softening and superconductivity in tellurium under pressure, file dd8a4bf7-1e81-20a0-e053-d805fe0a8cb0
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1
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Van der Waals coefficients of atoms and molecules from a simple approximation for the polarizability, file dd8a4bf7-1f0a-20a0-e053-d805fe0a8cb0
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1
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Enhanced chemical reactivity of under-coordinated atoms at Pt-Rh bimetallic surfaces: A spectroscopic characterization, file dd8a4bf7-1f29-20a0-e053-d805fe0a8cb0
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1
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| Totale |
1.684 |