| Nome |
# |
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Quantum ESPRESSO toward the exascale, file dd8a4bf9-0806-20a0-e053-d805fe0a8cb0
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617
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Accurate thermal conductivities from optimally short molecular dynamics simulations, file dd8a4bf7-e3cf-20a0-e053-d805fe0a8cb0
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161
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Simulating Plasmon Resonances of Gold Nanoparticles with Bipyramidal Shapes by Boundary Element Methods, file dd8a4bf8-d0d2-20a0-e053-d805fe0a8cb0
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57
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Fast hybrid density-functional computations using plane-wave basis sets, file dd8a4bf8-83b5-20a0-e053-d805fe0a8cb0
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48
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Discovery of a natural cyan blue: A unique food-sourced anthocyanin could replace synthetic brilliant blue, file dd8a4bf9-09bf-20a0-e053-d805fe0a8cb0
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43
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Unraveling the molecular mechanisms of color expression in anthocyanins, file dd8a4bf8-c8b5-20a0-e053-d805fe0a8cb0
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42
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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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Nanoscale dynamics by short-wavelength four wave mixing experiments, file dd8a4bf7-1a87-20a0-e053-d805fe0a8cb0
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39
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Heat and charge transport in H2O at ice-giant conditions from ab initio molecular dynamics simulations, file dd8a4bf8-d338-20a0-e053-d805fe0a8cb0
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39
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Modeling heat transport in crystals and glasses from a unified lattice-dynamical approach, file dd8a4bf8-dbde-20a0-e053-d805fe0a8cb0
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38
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Oxidation States, Thouless' Pumps, and Nontrivial Ionic Transport in Nonstoichiometric Electrolytes, file dd8a4bf8-c7cb-20a0-e053-d805fe0a8cb0
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37
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Spin dynamics from time-dependent density functional perturbation theory, file dd8a4bf8-57d7-20a0-e053-d805fe0a8cb0
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28
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Unraveling the molecular mechanisms of color expression in anthocyanins, file dd8a4bf8-c8b6-20a0-e053-d805fe0a8cb0
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26
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Sampling Molecular Conformers in Solution with Quantum Mechanical Accuracy at a Nearly Molecular-Mechanics Cost, file dd8a4bf7-8953-20a0-e053-d805fe0a8cb0
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25
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Turbo charging time-dependent density-functional theory with Lanczos chains, file dd8a4bf8-f80f-20a0-e053-d805fe0a8cb0
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25
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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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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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Metallization of the C-60/Rh(100) interface revealed by valence photoelectron spectroscopy and density functional theory calculations, file dd8a4bf8-d682-20a0-e053-d805fe0a8cb0
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16
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Rotational dynamics of CO solvated in small He clusters: A quantum Monte Carlo study, file dd8a4bf8-f8d3-20a0-e053-d805fe0a8cb0
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14
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Ab initio study of electron energy loss spectra of bulk bismuth up to 100 eV, file dd8a4bf7-ec7e-20a0-e053-d805fe0a8cb0
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10
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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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5
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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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Quantum ESPRESSO: One Further Step toward the Exascale, file 6464bbfa-581e-4fc9-8e4d-4c9d5274cacd
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3
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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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Sampling Molecular Conformers in Solution with Quantum Mechanical Accuracy at a Nearly Molecular-Mechanics Cost, file dd8a4bf7-5b5d-20a0-e053-d805fe0a8cb0
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3
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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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Computational spectroscopy of doped He clusters, file dd8a4bf7-106f-20a0-e053-d805fe0a8cb0
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2
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Electronic structure of surface-supported bis(phthalocyaninato) terbium(lll) single molecular magnets, file dd8a4bf7-10f2-20a0-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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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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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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Itinerant ferromagnetic phase of the Hubbard model, file dd8a4bf7-1d89-20a0-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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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 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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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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Multimodel Approach to the Optical Properties of Molecular Dyes in Solution, file dd8a4bf7-e8c0-20a0-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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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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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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Temperature-dependent surface relaxations of Ag(111), file dd8a4bf7-11c0-20a0-e053-d805fe0a8cb0
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1
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Cross-sectional imaging of sharp Si interlayers embedded in gallium arsenide, file dd8a4bf7-131f-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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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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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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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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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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Dielectric and Thermal Effects on the Optical Properties of Natural Dyes: A Case Study on Solvated Cyanin, file dd8a4bf7-16aa-20a0-e053-d805fe0a8cb0
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1
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Zero-temperature dynamics of solid (4)He from quantum Monte Carlo simulations, file dd8a4bf7-16ad-20a0-e053-d805fe0a8cb0
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1
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Ab initio simulation of Si-doped GaAs(110) cross-sectional surfaces, file dd8a4bf7-1731-20a0-e053-d805fe0a8cb0
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1
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Computer simulation of quantum melting in hydrogen clusters, file dd8a4bf7-17fe-20a0-e053-d805fe0a8cb0
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1
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Energy-level alignment in organic dye-sensitized TiO2 from GW calculations, file dd8a4bf7-1968-20a0-e053-d805fe0a8cb0
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1
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Computational spectroscopy of helium-solvated molecules: Effective inertia, from small He clusters toward the nanodroplet regime, file dd8a4bf7-1b54-20a0-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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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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Monitoring two-dimensional coordination reactions: Directed assembly of Co-terephthalate nanosystems on Au(111), file dd8a4bf7-1cdf-20a0-e053-d805fe0a8cb0
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1
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Unraveling excited states of doped helium clusters, file dd8a4bf7-1d04-20a0-e053-d805fe0a8cb0
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1
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Computational spectroscopy of carbon monoxide isotopomers in helium Clusters, file dd8a4bf7-1d1a-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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Harnessing molecular excited states with Lanczos chains, file dd8a4bf7-1d8a-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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Accelerating GW calculations with optimal polarizability basis, file dd8a4bf7-1f17-20a0-e053-d805fe0a8cb0
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1
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Time-dependent density functional theory study of squaraine dye-sensitized solar cells, file dd8a4bf7-1f78-20a0-e053-d805fe0a8cb0
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1
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Molecular design of photoactive acenes for organic photovoltaics, file dd8a4bf7-1f89-20a0-e053-d805fe0a8cb0
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1
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Defect-controlled transport properties of metallic atoms along carbon nanotube surfaces, file dd8a4bf7-200c-20a0-e053-d805fe0a8cb0
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1
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Energetically driven reorganization of a modified catalytic surface under reaction conditions, file dd8a4bf7-2110-20a0-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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High-pressure lattice dynamics and thermoelasticity of MgO, file dd8a4bf7-2115-20a0-e053-d805fe0a8cb0
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1
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Interaction of hydrogen with cerium oxide surfaces: a quantum mechanical computational study, file dd8a4bf7-2190-20a0-e053-d805fe0a8cb0
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1
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Infrared reflectivity by transverse-optical phonons in (GaAs)m/(AlAs)n ultrathin-layer superlattices, file dd8a4bf7-21ab-20a0-e053-d805fe0a8cb0
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1
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turboTDDFT 2.0 Hybrid functionals and new algorithms within time-dependent density-functional perturbation theory, file dd8a4bf7-228b-20a0-e053-d805fe0a8cb0
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1
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First-principles determination of elastic anisotropy and wave velocities of MgO at lower mantle conditions, file dd8a4bf7-22d0-20a0-e053-d805fe0a8cb0
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1
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The reconstruction of nickel and rhodium (001) surfaces upon carbon, nitrogen or oxygen adsorptions, file dd8a4bf7-283a-20a0-e053-d805fe0a8cb0
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1
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Theory of the anomalous Rayleigh dispersion at H/W(110) surfaces, file dd8a4bf7-28ff-20a0-e053-d805fe0a8cb0
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1
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Order-disorder phase boundary between ice VII and VIII obtained by first principles, file dd8a4bf7-2951-20a0-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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Phonon softening and elastic instabilities in the cubic-to-orthorhombic structural transition of CsH, file dd8a4bf7-2de8-20a0-e053-d805fe0a8cb0
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1
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Ab initio lattice dynamics of MgSiO3 perovskite at high pressure, file dd8a4bf7-3164-20a0-e053-d805fe0a8cb0
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1
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Adsorption of chlorine on Ag(111): no subsurface Cl at low coverage, file dd8a4bf7-ac75-20a0-e053-d805fe0a8cb0
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1
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Activated adsorption of ethylene on atomic-oxygen-covered Ag(100) and Ag(210): Formation of an oxametallacycle, file dd8a4bf7-b39e-20a0-e053-d805fe0a8cb0
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1
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What determines the catalyst's selectivity in the ethylene epoxidation reaction, file dd8a4bf7-b964-20a0-e053-d805fe0a8cb0
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1
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Ab initio study of electron energy loss spectra of bulk bismuth up to 100 eV, file dd8a4bf7-e4c8-20a0-e053-d805fe0a8cb0
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1
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Effects of disorder on the Raman spectra of GaAs/AlAs superlattices, file dd8a4bf8-3cee-20a0-e053-d805fe0a8cb0
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1
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Topological quantization and gauge invariance of charge transport in liquid insulators, file dd8a4bf8-70aa-20a0-e053-d805fe0a8cb0
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1
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Theory and Numerical Simulation of Heat Transport in Multicomponent Systems, file dd8a4bf8-70ac-20a0-e053-d805fe0a8cb0
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1
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| Totale |
1.459 |