List of works by Stefano Baroni

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

Ab initio calculation of the band offset at strained GaAs/InAs (001) heterojunctions

scientific article published on 01 December 1993

Ab initio calculation of the low-frequency Raman cross section in silicon

scientific article published on 01 April 1986

Ab initio calculation of the macroscopic dielectric constant in silicon

scientific article published on 01 May 1986

Ab initio lattice dynamics of diamond

scientific article published on 01 August 1993

Absolute deformation potentials in semiconductors

scientific article published on 01 June 1990

Absolute transition rates for rare events from dynamical decoupling of reaction variables

scientific article published on 12 October 2012

Accurate and inexpensive prediction of the color optical properties of anthocyanins in solution

scientific article published on 10 April 2015

Accurate thermal conductivities from optimally short molecular dynamics simulations.

scientific article published on 20 November 2017

Advanced capabilities for materials modelling with Quantum ESPRESSO.

scientific article

Anharmonic Phonon Lifetimes in Semiconductors from Density-Functional Perturbation Theory

scientific article published on 01 August 1995

Anomalous pressure-induced transition(s) in ice XI

scientific article published on 12 March 2004

Approximate treatment of semicore states in GW calculations with application to Au clusters

scientific article published on 01 March 2014

Auxiliary-field quantum Monte Carlo calculations for systems with long-range repulsive interactions

scientific article

Band offsets in lattice-matched heterojunctions: A model and first-principles calculations for GaAs/AlAs

scientific article published on 01 August 1988

Bulk and interfacial strain in Si/Ge heterostructures

scientific article published on 01 March 1994

Computational spectroscopy of carbon monoxide isotopomers in helium clusters

scientific article published on 12 July 2007

Computational spectroscopy of helium-solvated molecules: effective inertia, from small He clusters toward the nanodroplet regime

scientific article published on 01 September 2005

Computer simulation of quantum melting in hydrogen clusters

scientific article published on 01 September 2005

Conjugate gradient minimization of the energy functional: A new method for electronic structure calculation

scientific article

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

scientific article published on 01 January 2006

Defect-controlled transport properties of metallic atoms along carbon nanotube surfaces

scientific article published on 27 July 2007

Density-functional theory of the dielectric constant: Gradient-corrected calculation for silicon

scientific article published on 01 February 1994

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

Efficient approach to time-dependent density-functional perturbation theory for optical spectroscopy.

scientific article published on 20 March 2006

Elastic constants of crystals from linear-response theory

scientific article published on 01 December 1987

Electronic and atomistic structures of clean and reduced ceria surfaces

scientific article published on 01 December 2005

Electronic structure of InP/Ga0.47In0.53As interfaces

scientific article published on 01 June 1990

Electronic structure of surface-supported bis(phthalocyaninato) terbium(III) single molecular magnets

scientific article published on 19 September 2008

Energetically Driven Reorganization of a Modified Catalytic Surface under Reaction Conditions

scientific article published on 01 February 2005

Energy-level alignment in organic dye-sensitized TiO2 from GW calculations

scientific article published in July 2013

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

Green's-function approach to linear response in solids

scientific article published on 01 May 1987

Heat and charge transport in H2O at ice-giant conditions from ab initio molecular dynamics simulations

scientific article published on 17 July 2020

High-pressure low-symmetry phases of cesium halides

scientific article published on 01 April 1995

Hydrogen and coordination bonding supramolecular structures of trimesic acid on Cu(110).

scientific article published on 10 November 2007

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

Isotopically resolved Raman spectra of C60

scientific article published on 01 May 1994

Itinerant ferromagnetic phase of the Hubbard model

scholarly article in Physical Review B, vol. 83 no. 6, February 2011

Lack of band-offset transitivity for semiconductor heterojunctions with polar orientation: ZnSe-Ge(001), Ge-GaAs(001), and ZnSe-GaAs(001)

scientific article published on 15 October 1994

Local interface composition and band discontinuities in heterovalent heterostructures

scientific article published in Physical Review Letters

Metallization of the C60/Rh(100) interface revealed by valence photoelectron spectroscopy and density functional theory calculations.

scientific article published in June 2010

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

scientific article published on 01 September 2006

Micro-Raman scattering in ultrathin-layer superlattices: Evidence of zone-center anisotropy of optical phonons

article

Microscopic capacitors and neutral interfaces in III-V/IV/III-V semiconductor heterostructures

scientific article published on 24 August 1992

Modeling heat transport in crystals and glasses from a unified lattice-dynamical approach

scientific article published on 26 August 2019

Molecular design of photoactive acenes for organic photovoltaics.

scientific article published in May 2009

Monitoring Two-Dimensional Coordination Reactions: Directed Assembly of Co−Terephthalate Nanosystems on Au(111)

scientific article published on 01 March 2006

Multimodel Approach to the Optical Properties of Molecular Dyes in Solution ⬇️

scientific article published on 19 August 2016

NO adsorption on Rh(100). I. Structural characterization of the adlayers

Nonlinear piezoelectricity in CdTe

scientific article published on 01 June 1993

Oxygen dissociation by concerted action of di-iron centers in metal-organic coordination networks at surfaces: modeling non-heme iron enzymes

scientific article published on 28 October 2011

Oxygen self-diffusion in alpha-quartz

scientific article published on 01 May 2001

Phonon dispersions in GaxAl1-xAs alloys

scientific article published on 01 July 1990

Phonon softening and high-pressure low-symmetry phases of cesium iodide

scientific article published on 01 August 1992

Phonon spectra of ultrathin GaAs/AlAs superlattices: An ab initio calculation

scientific article published on 01 February 1990

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

scientific article published on 01 June 1989

Pressure-induced structural instability of cesium halides from ab initio pseudopotential techniques

scientific article published on 01 January 1987

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

Quasiparticle band structure of lithium hydride

scientific article published on 01 September 1985

Reptation quantum Monte Carlo algorithm for lattice Hamiltonians with a directed-update scheme

scientific article

Rotational dynamics of CO solvated in small He clusters: a quantum Monte Carlo study

scientific article published on 01 May 2004

Sampling Molecular Conformers in Solution with Quantum Mechanical Accuracy at a Nearly Molecular-Mechanics Cost.

scientific article published on 5 August 2016

Second-order Raman spectra of diamond from ab initio phonon calculations

scientific article published on 01 August 1993

Self-consistent continuum solvation for optical absorption of complex molecular systems in solution

scientific article published in January 2015

Spin-flop ordering from frustrated ferro- and antiferromagnetic interactions: a combined theoretical and experimental study of a Mn/Fe(100) monolayer

scientific article published on 06 September 2005

Structural and electronic properties of spinel semiconductors: An ab initio pseudopotential study of MgIn2S

scientific article published on 01 October 1988

Structural and electronic properties of strained Si/GaAs heterostructures

scientific article published on 01 October 1993

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

Structure, rotational dynamics, and superfluidity of small OCS-doped He clusters

scientific article published on 10 April 2003

Surface phonons and dipole activity of Si(111)2 x 1 from ab initio calculations

scientific article

Templated growth of metal-organic coordination chains at surfaces

scientific article published on 01 September 2005

Theoretical study of cubic versus tetragonal structures of defect zinc-blende semiconductors: CdIn2Se4

scientific article published on 01 July 1989

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

scientific article published on 01 September 1996

Thermal stability of the Rh(110) missing-row reconstruction: Combination of real-time core-level spectroscopy andab initiomodeling

scholarly article in Physical Review B, vol. 72 no. 7, August 2005

Three-dimensional tomography of the beryllium fermi surface: surface charge redistribution

scientific article published on 19 October 2007

Topology, Oxidation States, and Charge Transport in Ionic Conductors

scientific article published in 2022

Tuning band offsets at semiconductor interfaces by intralayer deposition

scientific article published on 01 March 1991

Turbo charging time-dependent density-functional theory with Lanczos chains.

scientific article published in April 2008

Unraveling excited states of doped helium clusters

scientific article published on 09 November 2007

Unraveling the molecular mechanisms of color expression in anthocyanins

scientific article published on 01 April 2019

Valence-band offsets at strained Si/Ge interfaces

scientific article published on 01 September 1991

Zero-temperature dynamics of solidH4efrom quantum Monte Carlo simulations

scholarly article in Physical Review B, vol. 80 no. 9, September 2009

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