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List of works by Stefano de Gironcoli

Ab initio calculation of phonon dispersions in II-VI semiconductors

scientific article published on 01 February 1993

Ab initio calculation of phonon dispersions in semiconductors

scientific article published on 01 March 1991

Ag-Cu catalysts for ethylene epoxidation: selectivity and activity descriptors.

scientific article published in May 2013

Analysis of methane-to-methanol conversion on clean and defective Rh surfaces

scientific article published on 01 July 2006

Anomalous pressure-induced transition(s) in ice XI

scientific article published on 12 March 2004

Complete 13C NMR chemical shifts assignment for cholesterol crystals by combined CP-MAS spectral editing and ab initio GIPAW calculations with dispersion forces.

scientific article

Core level shifts of undercoordinated Pt atoms

scientific article published on 01 March 2008

Correlation energy within exact-exchange adiabatic connection fluctuation-dissipation theory: Systematic development and simple approximations ⬇️

article

DFT Study of a Weakly π-Bonded C2H4on Oxygen-Covered Ag(100)

scientific article published on 01 January 2006

Dipole-Quadrupole Interactions and the Nature of Phase III of Compressed Hydrogen

scientific article published in Physical Review Letters

Disproportionation Phenomena on Free and StrainedSn/Ge(111)andSn/Si(111)Surfaces

scientific article published in Physical Review Letters

Effects of disorder on the Raman spectra of GaAs/AlAs superlattices

scientific article published on 01 February 1992

Effects of disorder on the vibrational properties of SiGe alloys: Failure of mean-field approximations

scientific article published on 01 September 1992

Electron-Phonon Interaction at the Be(0001) Surface ⬇️

scientific article published in Physical Review Letters

Electronic and atomistic structures of clean and reduced ceria surfaces

scientific article published on 01 December 2005

Engineering the reactivity of metal catalysts: a model study of methane dehydrogenation on Rh(111).

scientific article published in December 2004

First-principles determination of elastic anisotropy and wave velocities of MgO at lower mantle conditions

scientific article published on 01 November 1999

High-precision calculation of Hartree-Fock energy of crystals

scientific article published on 01 October 2008

In-plane Raman scattering of (001)-Si/Ge superlattices: Theory and experiment

scientific article published on 01 February 1994

Infrared reflectivity by transverse-optical phonons in (GaAs)m/(AlAs)nultrathin-layer superlattices

scientific article published on 01 June 1991

Interaction of hydrogen with cerium oxide surfaces: a quantum mechanical computational study

scientific article published on 01 October 2006

Interface mode in Si/Ge superlattices: Theory and experiments

scientific article published on 01 September 1993

Interplay between bonding and magnetism in the binding of NO to Rh clusters

scientific article published on 01 May 2008

Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions ⬇️

scientific article published on 01 January 2015

Lattice dynamics of metals from density-functional perturbation theory

scientific article published on 01 March 1995

Methane Dehydrogenation on Rh@Cu(111): A First-Principles Study of a Model Catalyst

scientific article published on 01 September 2006

Nano-Scale Corrugations in Graphene: A Density Functional Theory Study of Structure, Electronic Properties and Hydrogenation

scholarly article by Antonio Rossi et al published 26 March 2015 in Journal of Physical Chemistry C

Phonon Softening and Superconductivity in Tellurium under Pressure

scientific article published on 01 August 1996

Phonon dispersions in GaxAl1-xAs alloys

scientific article published on 01 July 1990

Phonons in Si-Ge systems: An ab initio interatomic-force-constant approach

scientific article published on 01 July 1992

Piezoelectric properties of III-V semiconductors from first-principles linear-response theory

scientific article published on 01 June 1989

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

2009 scientific article

Quantum ESPRESSO toward the exascale

scientific article published on 01 April 2020

Spin transition in magnesiowüstite in earth's lower mantle

scientific article published on 18 May 2006

Structural evolution of amino acid crystals under stress from a non-empirical density functional

scientific article published on 03 October 2012

Structure and phase stability of GaxIn1-xP solid solutions from computational alchemy

scientific article published on 01 June 1994

Structure and thermodynamics of SixGe1-x alloys from ab initio Monte Carlo simulations

scientific article published on 01 April 1991

Substrate doping: A strategy for enhancing reactivity on gold nanocatalysts by tuning sp bands

scientific article published in October 2015

Successful a priori modeling of CO adsorption on Pt(111) using periodic hybrid density functional theory

scientific article

Templated growth of metal-organic coordination chains at surfaces

scientific article published on 01 September 2005

The (1×1)→hexagonal structural transition on Pt(100) studied by high-energy resolution core level photoemission

scientific article published on 01 October 2007

The CECAM electronic structure library and the modular software development paradigm

scientific article published on 01 July 2020

Theory of the Anomalous Rayleigh Dispersion at H/W(110) Surfaces

scientific article published on 01 September 1996

Thermoelastic properties of MgSiO(3)-perovskite: insights on the nature of the Earth's lower mantle

scientific article published on 9 January 2004

Tuning the morphology of gold clusters by substrate doping

scientific article published on 14 February 2011

ζ-Glycine: insight into the mechanism of a polymorphic phase transition.

scientific article published on September 2017

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