| Nome |
# |
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Density-functional theory beyond the pseudopotential local density approach: a few cases studies, file dd8a4bf7-042f-20a0-e053-d805fe0a8cb0
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111
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First-principles study of structural and dynamical properties of II-VI semiconductors and their alloys., file dd8a4bf7-091a-20a0-e053-d805fe0a8cb0
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103
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Quasi-harmonic temperature dependent elastic constants: applications to silicon, aluminum, and silver, file dd8a4bf8-bb88-20a0-e053-d805fe0a8cb0
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85
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Simulation of electron energy loss spectra with the turboEELS and thermo-pw codes, file dd8a4bf8-572a-20a0-e053-d805fe0a8cb0
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84
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Temperature dependent elastic constants and thermodynamic properties of BAs: An ab initio investigation, file dd8a4bf8-bcb2-20a0-e053-d805fe0a8cb0
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61
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Lattice dynamics and thermophysical properties of h.c.p. Os and Ru from the quasi-harmonic approximation, file dd8a4bf7-e049-20a0-e053-d805fe0a8cb0
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53
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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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Finite-temperature atomic relaxations: Effect on the temperature-dependent C 44elastic constants of Si and BAs, file a6d8a197-1fb9-498a-aa9a-38842f9dcae8
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28
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Lattice dynamics and thermophysical properties of h.c.p. Re and Tc from the quasi-harmonic approximation, file dd8a4bf7-e6cc-20a0-e053-d805fe0a8cb0
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12
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Quasi-harmonic temperature dependent elastic constants: applications to silicon, aluminum, and silver, file dd8a4bf8-bcc8-20a0-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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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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Quasi-harmonic temperature dependent elastic constants: applications to silicon, aluminum, and silver, file dd8a4bf8-bcb0-20a0-e053-d805fe0a8cb0
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3
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Ab initio thermodynamic properties of iridium: A high-pressure and high-temperature study, file 84ef4e19-e76a-42f1-822f-95cd65e57a57
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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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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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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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Complex band structure with ultrasoft pseudopotentials: fcc Ni and Ni nanowire, file dd8a4bf7-1549-20a0-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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Ab initio simulation of photoemission spectroscopy in solids: Plane-wave pseudopotential approach with applications to normal-emission spectra of Cu(001) and Cu(111), file dd8a4bf7-2955-20a0-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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Elastic constants of beryllium: a first-principles investigation, file dd8a4bf7-6271-20a0-e053-d805fe0a8cb0
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2
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Lattice dynamics and thermophysical properties of h.c.p. Os and Ru from the quasi-harmonic approximation, file dd8a4bf7-dfdb-20a0-e053-d805fe0a8cb0
|
2
|
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Lattice dynamics and thermophysical properties of h.c.p. Re and Tc from the quasi-harmonic approximation, file dd8a4bf7-dfdd-20a0-e053-d805fe0a8cb0
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2
|
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Electron energy loss spectroscopy of bulk gold with ultrasoft pseudopotentials and the Liouville-Lanczos method, file dd8a4bf8-c7d0-20a0-e053-d805fe0a8cb0
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2
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Finite-temperature atomic relaxations: Effect on the temperature-dependent C 44elastic constants of Si and BAs, file 703ddc24-0acc-496f-83bb-050a5a6c6269
|
1
|
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Lattice dynamics effects on the magnetocrystalline anisotropy energy: application to MnBi, file 880f8c3a-9e2b-44f1-8c0b-f4e5516a7307
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1
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Quasi-harmonic thermoelasticity of palladium, platinum, copper, and gold from first principles, file 89b625cb-442d-4a9f-a86c-34ef71bfe605
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1
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Ab-initio phonon dispersions of transition and noble metals: effects of the exchange and correlation functional, file dd8a4bf7-134c-20a0-e053-d805fe0a8cb0
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1
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Efficient DFT+U calculations of ballistic electron transport: Application to Au monatomic chains with a CO impurity, file dd8a4bf7-14e2-20a0-e053-d805fe0a8cb0
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1
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Density-functional theory of the dielectric constant: gradient-corrected calculation for silicon, file dd8a4bf7-15a1-20a0-e053-d805fe0a8cb0
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1
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Atomic structure and vibrational properties of icosahedral B4C boron carbide, file dd8a4bf7-1606-20a0-e053-d805fe0a8cb0
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1
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Electronic properties of ultra-thin aluminum nanowires, file dd8a4bf7-169a-20a0-e053-d805fe0a8cb0
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1
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Phonons softening in tip-stretched monatomic nanowires, file dd8a4bf7-16a1-20a0-e053-d805fe0a8cb0
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1
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Density functional perturbation theory for lattice dynamics with fully relativistic ultrasoft pseudopotentials: application to fcc-Pt and fcc-Au, file dd8a4bf7-1723-20a0-e053-d805fe0a8cb0
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1
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Spin-orbit coupling with ultrasoft pseudopotentials: Application to Au and Pt, file dd8a4bf7-1738-20a0-e053-d805fe0a8cb0
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1
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Pseudopotentials periodic table: From H to Pu, file dd8a4bf7-181b-20a0-e053-d805fe0a8cb0
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1
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Effect of stretching on the ballistic conductance of Au nanocontacts in presence of CO: a density functional study, file dd8a4bf7-1b55-20a0-e053-d805fe0a8cb0
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1
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Projector augmented wave method with spin-orbit coupling: Applications to simple solids and zincblende-type semiconductors, file dd8a4bf7-1b64-20a0-e053-d805fe0a8cb0
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1
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Projector augmented-wave method: application to relativistic spin-density functional theory, file dd8a4bf7-1bd9-20a0-e053-d805fe0a8cb0
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1
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Spin-flop ordering from frustrated ferro- and antiferromagnetic interactions: A combined theoretical and experimental study of a Mn/Fe(100) monolayer, file dd8a4bf7-1bde-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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Clean Ir(111) and Pt(111) electronic surface states: A first-principle fully relativistic investigation, file dd8a4bf7-1be9-20a0-e053-d805fe0a8cb0
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1
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Interaction of CO with an Au monatomic chain at different strains: Electronic structure and ballistic transport, file dd8a4bf7-1bf9-20a0-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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Ab initio calculations for the beta-tin diamond transition in silicon: Comparing theories with experiments, file dd8a4bf7-208b-20a0-e053-d805fe0a8cb0
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1
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Adsorption of atomic oxygen on Ag(001): a study based on density-functional theory, file dd8a4bf7-2113-20a0-e053-d805fe0a8cb0
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1
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Substrate reconstruction and electronic surface states: Ag(001), file dd8a4bf7-2da2-20a0-e053-d805fe0a8cb0
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1
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Clean Os(0001) electronic surface states: A first-principle fully relativistic investigation, file dd8a4bf7-e685-20a0-e053-d805fe0a8cb0
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1
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Magnetism-induced ballistic conductance changes in palladium nanocontacts, file dd8a4bf7-ee1d-20a0-e053-d805fe0a8cb0
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1
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Spin-polarized electronic surface states of Re(0001): An ab-initio investigation, file dd8a4bf8-6d1b-20a0-e053-d805fe0a8cb0
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1
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| Totale |
663 |