Lista de obras - Stefano de Gironcoli - Dominio Público Uruguay

Ab initio calculation of phonon dispersions in II-VI semiconductors

artículo científico publicado en 1993

Ab initio calculation of phonon dispersions in semiconductors

artículo científico publicado en 1991

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

artículo científico publicado en 2013

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

artículo científico publicado en 2006

Anomalous pressure-induced transition(s) in ice XI

artículo científico publicado en 2004

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

artículo científico publicado en 2012

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)

artículo científico publicado en 2006

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

artículo científico publicado en 1999

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

artículo científico publicado en 2002

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

artículo científico publicado en 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 ⬇️

artículo científico publicado el 17 de octubre de 2003

Electronic and atomistic structures of clean and reduced ceria surfaces

artículo científico publicado en 2005

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

artículo científico publicado en 2004

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

artículo científico publicado en 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

artículo científico publicado en 1994

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

artículo científico publicado en 1991

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

artículo científico publicado en 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

artículo científico publicado en 2008

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

artículo científico publicado en 2015

Lattice dynamics of metals from density-functional perturbation theory

artículo científico publicado en 1995

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

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico publicado en 2009

Quantum ESPRESSO toward the exascale

scientific article published on 01 April 2020

Spin transition in magnesiowüstite in earth's lower mantle

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico publicado en 2015

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

artículo científico publicado en 2007

Templated growth of metal-organic coordination chains at surfaces

artículo científico publicado en 2005

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

artículo científico publicado en 2007

The CECAM electronic structure library and the modular software development paradigm

artículo científico publicado en 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

artículo científico publicado en 2004

Tuning the morphology of gold clusters by substrate doping

artículo científico publicado en 2011

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

artículo científico publicado en 2017

Lista de obras de Stefano de Gironcoli

Ab initio calculation of phonon dispersions in II-VI semiconductors

Ab initio calculation of phonon dispersions in semiconductors

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

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

Anomalous pressure-induced transition(s) in ice XI

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

Core level shifts of undercoordinated Pt atoms

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

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

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

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

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

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

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

Electronic and atomistic structures of clean and reduced ceria surfaces

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

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

High-precision calculation of Hartree-Fock energy of crystals

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

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

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

Interface mode in Si/Ge superlattices: Theory and experiments

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

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

Lattice dynamics of metals from density-functional perturbation theory

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

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

Phonon Softening and Superconductivity in Tellurium under Pressure

Phonon dispersions in GaxAl1-xAs alloys

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

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

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

Quantum ESPRESSO toward the exascale

Spin transition in magnesiowüstite in earth's lower mantle

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

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

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

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

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

Templated growth of metal-organic coordination chains at surfaces

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

The CECAM electronic structure library and the modular software development paradigm

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

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

Tuning the morphology of gold clusters by substrate doping

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