DE GIRONCOLI, STEFANO MARIA
 Distribuzione geografica
Continente #
NA - Nord America 310
AS - Asia 144
EU - Europa 18
Totale 472
Nazione #
US - Stati Uniti d'America 310
SG - Singapore 139
FI - Finlandia 10
IT - Italia 6
CN - Cina 2
AM - Armenia 1
DE - Germania 1
IL - Israele 1
KR - Corea 1
LT - Lituania 1
Totale 472
Città #
Santa Clara 288
Singapore 77
Helsinki 10
Berkeley 2
Bologna 2
Los Angeles 2
Falkenstein 1
Haifa 1
Modena 1
Seoul 1
Treviso 1
Vilnius 1
Yerevan 1
Totale 388
Nome #
D1.4 Second release of MAX software: Report on first common APIs, data structures and domain-specific libraries 18
v-P2O5 micro-clustering in P-doped silica studied by a first-principles Raman investigation 14
Growth and Redox Properties of Boron on Al(111): Competing Affinities in the Case of Honeycomb AlB2 14
QUANTUM ESPRESSO: A modular and open-source software project for quantum simulations of materials 12
Toward an accurate and efficient theory of physisorption. I. Development of an augmented density-functional theory model 12
Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials 10
Ag-Cu catalysts for ethylene epoxidation: Selectivity and activity descriptors 10
Nature of the Volume Isotope Effect in Ice 10
Hydrogen and coordination bonding supramolecular structures of trimesic acid on Cu(110) 10
Ab initio self-consistent total-energy calculations within the EXX/RPA formalism 10
Reply to Comment on 'Taming multiple valency with density functionals: A case study of defective ceria' 10
Quantum ESPRESSO toward the exascale 10
First-principles codes for Computational Crystallography in the Quantum-ESPRESSO package 9
Collective dipole effects in ionic transport under electric fields 9
Defect creation and Diffusion under electric fields from first-principles: The prototypical case of silicon dioxide 9
First-principles characterization of Mg low-index surfaces: Structure, reconstructions, and surface core-level shifts 9
Photoactivated processes in optical fibers: generation and conversion mechanisms of twofold coordinated Si and Ge atoms 9
Advanced capabilities for materials modelling with Quantum ESPRESSO 9
The Ni3Al(111) surface structure: experiment and theory 8
Complete C-13 NMR Chemical Shifts Assignment for Cholesterol Crystals by Combined CPMAS Spectral Editing and ab Initio GIPAW Calculations with Dispersion Forces 8
Highly under-coordinated atoms at Rh surfaces: interplay of strain and coordination effects on core level shift 8
Core level shifts of undercoordinated Pt atoms 8
A parallel orbital-updating based plane-wave basis method for electronic structure calculations 8
D2.3 Third release of MAX software: Report on the release of documentation of the performance optimised parts 8
Molecular bonding with the RPAx: From weak dispersion forces to strong correlation 8
The (1x1)-> hexagonal structural transition on Pt(100) studied by high-energy resolution core level photoemission 8
Subsurface oxygen stabilization by a third species: Carbonates on Ag(210) 8
Activated adsorption of ethylene on atomic-oxygen-covered Ag(100) and Ag(210): Formation of an oxametallacycle 8
Finding Reaction Pathways and Transition States: r-ARTn and d-ARTn as an Efficient and Versatile Alternative to String Approaches 8
Geometric and electronic structure of the N/Rh(100) system by core-level photoelectron spectroscopy: Experiment and theory 8
Beyond the random phase approximation with a local exchange vertex 8
Reproducibility in density functional theory calculations of solids 8
Nano-scale corrugations in graphene: A density functional theory study of structure, electronic properties and hydrogenation 8
Experimental and theoretical surface core level shift study of the S-Rh(100) local environment 8
Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions 8
Direct methane-to-methanol conversion: Insight from first-principles calculations 7
Hubbard-Corrected DFT Energy Functionals: The LDA + U Description of Correlated Systems 7
Nonlocal van der Waals density functional made simple and efficient 7
The (1x1)-> hexagonal structural transition on Pt(100) studied by high-energy resolution core level photoemission 7
Phonons in nonlocal van derWaals density functional theory 7
Correlation energy within exact-exchange adiabatic connection fluctuation-dissipation theory: Systematic development and simple approximations 7
Molecular bonding with the RPAx: From weak dispersion forces to strong correlation (vol 93, 195108, 2016) 7
What determines the catalyst's selectivity in the ethylene epoxidation reaction 7
Experimental and theoretical surface core level shift study of the S-Rh(100) local environment 7
Surface Core Level Shift: High Sensitive Probe to Oxygen-Induced Reconstruction of Rh(100) 7
Analysis of methane-to-methanol conversion on clean and defective Rh surfaces 7
D1.5 Third release of MAX software: Final report on restructuring, exascale readiness and inter-code libraries 7
Ab initio Al-27 NMR chemical shifts and quadrupolar parameters for Al2O3 phases and their precursors 7
The CECAM electronic structure library and the modular software development paradigm 7
High-precision calculation of Hartree-Fock energy of crystals 7
D2.2 Second release of MAX software: Report on performance achieved 7
Vibrational properties of MnO and NiO from DFT plus U-based density functional perturbation theory 6
Efficient calculation of exact exchange and RPA correlation energies in the adiabatic-connection fluctuation-dissipation theory 6
Structural and elastic properties of strained Mg1-xSrxSe revealed 6
Tuning the Morphology of Gold Clusters by Substrate Doping 6
Structural models of activated gamma-alumina surfaces revisited: Thermodynamics, NMR and IR spectroscopies from ab initio calculations 6
Structural evolution of amino acid crystals under stress from a non-empirical density functional 6
CO/Pt(111): GGA density functional study of site preference for adsorption 6
Spin transition in magnesiowustite in earth's lower mantle 6
Interplay between bonding and magnetism in the binding of NO to Rh clusters 6
Successful a priori modeling of CO adsorption on pt(111) using periodic hybrid density functional theory 2
Totale 498
Categoria #
all - tutte 1.981
article - articoli 1.834
book - libri 0
conference - conferenze 0
curatela - curatele 0
other - altro 0
patent - brevetti 0
selected - selezionate 0
volume - volumi 0
Totale 3.815


Totale Lug Ago Sett Ott Nov Dic Gen Feb Mar Apr Mag Giu
2023/202413 0 0 0 0 0 0 0 0 0 0 11 2
2024/2025485 10 4 63 28 267 69 38 6 0 0 0 0
Totale 498