List of works - Nicola Marzari

A Natural Helical Crystal Lattice Model for Carbon Nanotubes

scientific article published on 5 March 2013

A converse approach to the calculation of NMR shielding tensors

scientific article published in 2009

A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments ⬇️

2016 scientific article

A posteriori metadata from automated provenance tracking: integration of AiiDA and TCOD.

scientific article

A self-consistent Hubbard U density-functional theory approach to the addition-elimination reactions of hydrocarbons on bare FeO+.

scientific article published in October 2008

A unified electrostatic and cavitation model for first-principles molecular dynamics in solution.

scientific article published in February 2006

Ab initio studies of layering behavior of liquid sodium surfaces and interfaces

scientific article published on 01 May 2006

Ab initioconverse NMR approach for pseudopotentials

scientific article published on 20 May 2010

Accelerating GW calculations with optimal polarizability basis

Accurate potential energy surfaces with a DFT+$U(\mathbf {R})$U(R) approach ⬇️

scientific article published on November 21, 2011

Achieving DFT accuracy with a machine-learning interatomic potential: Thermomechanics and defects in bcc ferromagnetic iron

scientific article published on 30 January 2018

Acoustic phonon lifetimes and thermal transport in free-standing and strained graphene

scientific article published on 31 May 2012

Advanced capabilities for materials modelling with Quantum ESPRESSO.

scientific article

AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance

scientific article published on 08 September 2020

AiiDA: automated interactive infrastructure and database for computational science ⬇️

An Open-Source Multiscale Framework for the Simulation of Nanoscale Devices

scientific article published in January 2014

An updated version of BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis

An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions

Asymmetric structure of90∘domain walls and interactions with defects inPbTiO3

scholarly article in Physical Review B, vol. 93 no. 14, April 2016

Automated quantum conductance calculations using maximally-localised Wannier functions

scientific article published in October 2011

Band structure and quantum conductance of nanostructures from maximally localized Wannier functions: the case of functionalized carbon nanotubes.

scientific article published on 10 August 2005

Band-like electron transport with record-high mobility in the TCNQ family

scientific article published on 03 March 2015

Berry phase and pseudospin winding number in bilayer graphene

scientific article published on 18 November 2011

Bloch's theorem in orbital-density-dependent functionals: Band structures from Koopmans spectral functionals

scientific article published in 2022

BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis

Boltzmann Transport in Nanostructures as a Friction Effect

scientific article published on 29 June 2017

Breakdown of Optical Phonons' Splitting in Two-Dimensional Materials.

scientific article published on 18 May 2017

Bridging density-functional and many-body perturbation theory: Orbital-density dependence in electronic-structure functionals

scientific article published on 27 May 2014

Carbene-Functionalized Single-Walled Carbon Nanotubes and Their Electrical Properties

scientific article published on 12 April 2011

Chemisorbed Molecules under Potential Bias: Detailed Insights from First-Principles Vibrational Spectroscopies

scientific article published in March 2014

Common workflows for computing material properties using different quantum engines

scientific article published on 19 August 2021

Conductance Preservation of Carbene-Functionalized Metallic Single-Walled Carbon Nanotubes

Conductance Switching and Many-Valued Logic in Porphyrin Assemblies

scientific article published on 28 August 2013

Continuum models of the electrochemical diffuse layer in electronic-structure calculations

scientific article published on 01 January 2019

Covalently Functionalized Metallic Single-Walled Carbon Nanotubes Studied Using Electrostatic Force Microscopy and Dielectric Force Microscopy

scientific article published on 8 November 2013

Cycloaddition functionalizations to preserve or control the conductance of carbon nanotubes.

scientific article published on 11 September 2006

Defect ordering and defect–domain-wall interactions in PbTiO3: A first-principles study

scientific article published on 30 December 2013

Density functional theory in transition-metal chemistry: a self-consistent Hubbard U approach

scientific article published on 5 September 2006

Determination of Conduction and Valence Band Electronic Structure of LaTiOx Ny Thin Film.

scientific article

Diameter Effect on the Sidewall Functionalization of Single-Walled Carbon Nanotubes by Addition of Dichlorocarbene

article

Dielectric response of periodic systems from quantum Monte Carlo calculations.

scientific article published on 8 November 2005

Dominant phonon wave vectors and strain-induced splitting of the2DRaman mode of graphene

scholarly article in Physical Review B, vol. 85 no. 11, March 2012

Dominant phonon wavevectors of the 2D Raman mode of graphene

Donor and acceptor levels of organic photovoltaic compounds from first principles.

scientific article published on 21 November 2012

Dynamical structure, bonding, and thermodynamics of the superionic sublattice in alpha-AgI.

scientific article published on 17 October 2006

Dynamics and thermodynamics of a novel phase of NaAlH4

scientific article published on 28 October 2009

Effect of counterions on the interactions of charged oligothiophenes.

scientific article published in December 2006

Effects of filling inCoSb3: Local structure, band gap, and phonons from first principles

scholarly article in Physical Review B, vol. 81 no. 4, January 2010

Electrochemical Windows of Room-Temperature Ionic Liquids from Molecular Dynamics and Density Functional Theory Calculations

article

Electron-phonon interactions and the intrinsic electrical resistivity of graphene. ⬇️

scientific article published on 13 February 2014

Electronic Structure of Water from Koopmans-Compliant Functionals

scientific article published on 17 June 2021

Electronic, vibrational, and transport properties of pnictogen-substituted ternary skutterudites

scholarly article in Physical Review B, vol. 85 no. 24, June 2012

Electrostatics in periodic boundary conditions and real-space corrections

scholarly article in Physical Review B, vol. 77 no. 11, March 2008

Electrostatics of solvated systems in periodic boundary conditions

scientific article published in December 2014

Emergence of One-Dimensional Wires of Free Carriers in Transition-Metal-Dichalcogenide Nanostructures. ⬇️

scientific article published on 20 August 2015

Engineering polar discontinuities in honeycomb lattices ⬇️

scientific article published in Nature Communications

Enhanced Proton Conductivity in Y-Doped BaZrO3 via Strain Engineering

scientific article published on 27 October 2017

Equipartition of Energy Defines the Size-Thickness Relationship in Liquid-Exfoliated Nanosheets

scientific article published on 14 June 2019

Erratum: Dynamics and Thermodynamics of a Novel Phase ofNaAlH4[Phys. Rev. Lett.103, 185901 (2009)]

scientific article published on 8 January 2010

Erratum: Electrostatics in periodic boundary conditions and real-space corrections [Phys. Rev. B77, 115139 (2008)]

scholarly article published in Physical Review B

Exponential localization of Wannier functions in insulators.

scientific article published on 25 January 2007

First-Principles Determination of Phonon Lifetimes, Mean Free Paths, and Thermal Conductivities in Crystalline Materials: Pure Silicon and Germanium

scientific article published on 28 September 2013

First-Principles Photoemission Spectroscopy of DNA and RNA Nucleobases from Koopmans-Compliant Functionals

scientific article

First-principles characterization of the structure and electronic structure ofα−Sand Rh-S chalcogenides

scientific article published on 22 December 2009

First-principles investigation of organic photovoltaic materialsC60, C70, [C60]PCBM, and bis-[C60]PCBMusing a many-bodyG0W0-Lanczos approach ⬇️

scholarly article in Physical Review B, vol. 91 no. 24, June 2015

First-principles molecular dynamics simulations of proton diffusion in cubic BaZrO $$_3$$ 3 perovskite under strain conditions

article

First-principles photoemission spectroscopy and orbital tomography in molecules from koopmans-compliant functionals.

scientific article published on 24 April 2015

First-principles prediction of the equilibrium shape of nanoparticles under realistic electrochemical conditions

scientific article published on 20 February 2013

First-principles quantum transport with electron-vibration interactions: A maximally localized Wannier functions approach

scientific article published on 4 June 2013

First-principles study of non-heme Fe(II) halogenase SyrB2 reactivity

scientific article published on October 2009

Functional Extrapolations to Tame Unbound Anions in Density-Functional Theory Calculations

scientific article published on 22 October 2019

Grand canonical simulations of electrochemical interfaces in implicit solvation models

scientific article published on 01 January 2019

High thermal conductivity in short-period superlattices

scientific article published on 3 November 2011

Highly Active and Stable Iridium Pyrochlores for Oxygen Evolution Reaction

scholarly article by Dmitry Lebedev et al published 9 June 2017 in Chemistry of Materials

Hubbard parameters from density-functional perturbation theory

scientific article published on 16 August 2018

Improving the electrical conductivity of carbon nanotube networks: a first-principles study

scientific article published on 17 November 2011

In-plane structure and ordering at liquid sodium surfaces and interfaces from ab initio molecular dynamics

scientific article published on 01 October 2007

Intrinsic edge excitons in two-dimensional MoS2

scientific article published on 29 April 2020

Ionic correlations and failure of Nernst-Einstein relation in solid-state electrolytes

scientific article published on 5 July 2017

Koopmans Spectral Functionals in Periodic Boundary Conditions

scientific article published in 2022

Koopmans-Compliant Spectral Functionals for Extended Systems

scientific article published on 23 May 2018

Koopmans-compliant functionals and their performance against reference molecular data

scientific article published on 20 August 2014

Koopmans’ condition for density-functional theory

scientific article published on 23 September 2010

Large-Area Epitaxial Monolayer MoS2.

scientific article published on 6 April 2015

Linear and nonlinear susceptibilities from diffusion quantum Monte Carlo: application to periodic hydrogen chains

scientific article published on 01 September 2009

Local effects in the X-ray absorption spectrum of salt water

scientific article published on 01 July 2010

Materials Cloud, a platform for open computational science

scientific article published on 08 September 2020

Maximally localized Wannier functions: Theory and applications

scientific article published on 10 October 2012

Modeling lithium-ion solid-state electrolytes with a pinball model

scientific article published on 20 June 2018

NMR shifts for polycyclic aromatic hydrocarbons from first-principles

scientific article published on 15 November 2009

Nanoscale surface dynamics of Bi2Te3(111): observation of a prominent surface acoustic wave and the role of van der Waals interactions

scientific article published on 01 August 2018

OPTIMADE, an API for exchanging materials data

scientific article published on 12 August 2021

Operando XANES from first-principles and its application to iridium oxide

scientific article published on 05 May 2020

Oxygen Evolution Reaction on La1–xSrxCoO3Perovskites: A Combined Experimental and Theoretical Study of Their Structural, Electronic, and Electrochemical Properties

scientific article published on 12 November 2015

Performance of arsenene and antimonene double-gate MOSFETs from first principles. ⬇️

scientific article

Phonon anharmonicities in graphite and graphene.

scientific article published on 24 October 2007

Phonon hydrodynamics in two-dimensional materials.

scientific article published on 06 March 2015

Phonon-limited resistivity of graphene by first-principles calculations: Electron-phonon interactions, strain-induced gauge field, and Boltzmann equation

scientific article published on 9 September 2014

Photoelectron properties of DNA and RNA bases from many-body perturbation theory

scholarly article in Physical Review B, vol. 84 no. 7, August 2011

Piecewise linearity and spectroscopic properties from Koopmans-compliant functionals.

scientific article published in January 2014

Piezoelectric softening by Nb substitution in (Ba,Pb)ZrO3 ceramics

Playing quantum hide-and-seek with the muon: localizing muon stopping sites

Potential-induced nanoclustering of metallic catalysts during electrochemical CO reduction

scientific article published in Nature Communications

Prediction of a Large-Gap and Switchable Kane-Mele Quantum Spin Hall Insulator

scientific article published on 01 March 2018

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

Quantum states of muons in fluorides

scholarly article in Physical Review B, vol. 87 no. 12, March 2013

Realistic quantitative descriptions of electron transfer reactions: diabatic free-energy surfaces from first-principles molecular dynamics

scientific article published on 11 July 2006

Relative Abundance of [Formula: see text] Topological Order in Exfoliable Two-Dimensional Insulators

scientific article published on 05 November 2019

Reproducibility in density functional theory calculations of solids

scientific article

Revised self-consistent continuum solvation in electronic-structure calculations ⬇️

scientific article published on February 14, 2012

Rippling ultrafast dynamics of suspended 2D monolayers, graphene.

scientific article

Role of Disorder and Anharmonicity in the Thermal Conductivity of Silicon-Germanium Alloys: A First-Principles Study

scientific article published in Physical Review Letters

Screening in Orbital-Density-Dependent Functionals.

scientific article published in March 2018

Self-assembled quantum dots in a nanowire system for quantum photonics

scientific article published on 3 February 2013

Self-consistent continuum solvation (SCCS): the case of charged systems.

scientific article published in December 2013

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

scientific article published in January 2015

Sensing mechanisms for carbon nanotube based NH3 gas detection

scientific article published on 01 April 2009

Simulation of heme using DFT + U: a step toward accurate spin-state energetics

scientific article published on 05 June 2007

Soft-Sphere Continuum Solvation in Electronic-Structure Calculations.

scientific article published on 19 June 2017

Spatially extended Kondo state in magnetic molecules induced by interfacial charge transfer

scientific article published on 03 September 2010

Spin channels in functionalized graphene nanoribbons

scientific article published on 01 October 2009

Spin-resolved optical conductivity of two-dimensional group-VIB transition-metal dichalcogenides

scientific article published on 4 December 2014

Stacking of oligo- and polythiophene cations in solution: surface tension and dielectric saturation

scientific article published on 01 May 2006

Static Dielectric Properties of Carbon Nanotubes from First Principles

scientific article published in Physical Review Letters

Static and dynamical properties of heavy water at ambient conditions from first-principles molecular dynamics.

scientific article published in May 2005

Static dielectric permittivity of ice from first principles.

scientific article

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

scientific article published on 01 June 1994

Study of gaseous interactions in carbon nanotube field-effect transistors through selective Si(3)N(4) passivation.

scientific article published on 21 October 2008

Surface Composition Tuning of Au–Pt Bimetallic Nanoparticles for Enhanced Carbon Monoxide and Methanol Electro-oxidation

article

Switchable conductance in functionalized carbon nanotubes via reversible sidewall bond cleavage

scientific article published in June 2011

Systematic study of first-row transition-metal diatomic molecules: A self-consistent DFT+U approach ⬇️

scientific article published on September 21, 2010

The Electronic Thermal Conductivity of Graphene. ⬇️

scientific article published on 3 March 2016

The shear mode of multilayer graphene

scientific article published on 05 February 2012

Thermal Transport in Crystals as a Kinetic Theory of Relaxons

scientific article published on 17 October 2016

Thermal conductivity of graphene and graphite: collective excitations and mean free paths.

scientific article published on 3 November 2014

Thermodynamic stability of alkali-metal–zinc double-cation borohydrides at low temperatures

scientific article published on 12 July 2013

Thermoelastic properties ofα-iron from first-principles

scientific article published on 5 March 2015

Transition-metal dioxides: A case for the intersite term in Hubbard-model functionals ⬇️

scientific article published on March 7, 2011

Transport properties of room-temperature ionic liquids from classical molecular dynamics ⬇️

scientific article published on July 28, 2012

Transport waves as crystal excitations

scientific article published on 29 September 2017

Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds.

scientific article

Ultraviolet Photodetectors Based on Anodic TiO2 Nanotube Arrays

scientific article published on 2 June 2010

Unraveling Thermodynamics, Stability, and Oxygen Evolution Activity of Strontium Ruthenium Perovskite Oxide

Variational minimization of orbital-density-dependent functionals

scientific article published on 9 April 2015

Vibrational and thermoelastic properties of bcc iron from selected EAM potentials

scientific article published in September 2018

List of works by Nicola Marzari

A Natural Helical Crystal Lattice Model for Carbon Nanotubes

A converse approach to the calculation of NMR shielding tensors

A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments ⬇️

A posteriori metadata from automated provenance tracking: integration of AiiDA and TCOD.

A self-consistent Hubbard U density-functional theory approach to the addition-elimination reactions of hydrocarbons on bare FeO+.

A unified electrostatic and cavitation model for first-principles molecular dynamics in solution.

Ab initio studies of layering behavior of liquid sodium surfaces and interfaces

Ab initioconverse NMR approach for pseudopotentials

Accelerating GW calculations with optimal polarizability basis

Accurate potential energy surfaces with a DFT+$U(\mathbf {R})$U(R) approach ⬇️

Achieving DFT accuracy with a machine-learning interatomic potential: Thermomechanics and defects in bcc ferromagnetic iron

Acoustic phonon lifetimes and thermal transport in free-standing and strained graphene

Advanced capabilities for materials modelling with Quantum ESPRESSO.

AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance

AiiDA: automated interactive infrastructure and database for computational science ⬇️

An Open-Source Multiscale Framework for the Simulation of Nanoscale Devices

An updated version of BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis

An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions

Asymmetric structure of90∘domain walls and interactions with defects inPbTiO3

Automated quantum conductance calculations using maximally-localised Wannier functions

Band structure and quantum conductance of nanostructures from maximally localized Wannier functions: the case of functionalized carbon nanotubes.

Band-like electron transport with record-high mobility in the TCNQ family

Berry phase and pseudospin winding number in bilayer graphene

Bloch's theorem in orbital-density-dependent functionals: Band structures from Koopmans spectral functionals

BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis

Boltzmann Transport in Nanostructures as a Friction Effect

Breakdown of Optical Phonons' Splitting in Two-Dimensional Materials.

Bridging density-functional and many-body perturbation theory: Orbital-density dependence in electronic-structure functionals

Carbene-Functionalized Single-Walled Carbon Nanotubes and Their Electrical Properties

Chemisorbed Molecules under Potential Bias: Detailed Insights from First-Principles Vibrational Spectroscopies

Common workflows for computing material properties using different quantum engines

Conductance Preservation of Carbene-Functionalized Metallic Single-Walled Carbon Nanotubes

Conductance Switching and Many-Valued Logic in Porphyrin Assemblies

Continuum models of the electrochemical diffuse layer in electronic-structure calculations

Covalently Functionalized Metallic Single-Walled Carbon Nanotubes Studied Using Electrostatic Force Microscopy and Dielectric Force Microscopy

Cycloaddition functionalizations to preserve or control the conductance of carbon nanotubes.

Defect ordering and defect–domain-wall interactions in PbTiO3: A first-principles study

Density functional theory in transition-metal chemistry: a self-consistent Hubbard U approach

Determination of Conduction and Valence Band Electronic Structure of LaTiOx Ny Thin Film.

Diameter Effect on the Sidewall Functionalization of Single-Walled Carbon Nanotubes by Addition of Dichlorocarbene

Dielectric response of periodic systems from quantum Monte Carlo calculations.

Dominant phonon wave vectors and strain-induced splitting of the2DRaman mode of graphene

Dominant phonon wavevectors of the 2D Raman mode of graphene

Donor and acceptor levels of organic photovoltaic compounds from first principles.

Dynamical structure, bonding, and thermodynamics of the superionic sublattice in alpha-AgI.

Dynamics and thermodynamics of a novel phase of NaAlH4

Effect of counterions on the interactions of charged oligothiophenes.

Effects of filling inCoSb3: Local structure, band gap, and phonons from first principles

Electrochemical Windows of Room-Temperature Ionic Liquids from Molecular Dynamics and Density Functional Theory Calculations

Electron-phonon interactions and the intrinsic electrical resistivity of graphene. ⬇️

Electronic Structure of Water from Koopmans-Compliant Functionals

Electronic, vibrational, and transport properties of pnictogen-substituted ternary skutterudites

Electrostatics in periodic boundary conditions and real-space corrections

Electrostatics of solvated systems in periodic boundary conditions

Emergence of One-Dimensional Wires of Free Carriers in Transition-Metal-Dichalcogenide Nanostructures. ⬇️

Engineering polar discontinuities in honeycomb lattices ⬇️

Enhanced Proton Conductivity in Y-Doped BaZrO3 via Strain Engineering

Equipartition of Energy Defines the Size-Thickness Relationship in Liquid-Exfoliated Nanosheets

Erratum: Dynamics and Thermodynamics of a Novel Phase ofNaAlH4[Phys. Rev. Lett.103, 185901 (2009)]

Erratum: Electrostatics in periodic boundary conditions and real-space corrections [Phys. Rev. B77, 115139 (2008)]

Exponential localization of Wannier functions in insulators.

First-Principles Determination of Phonon Lifetimes, Mean Free Paths, and Thermal Conductivities in Crystalline Materials: Pure Silicon and Germanium

First-Principles Photoemission Spectroscopy of DNA and RNA Nucleobases from Koopmans-Compliant Functionals

First-principles characterization of the structure and electronic structure ofα−Sand Rh-S chalcogenides

First-principles investigation of organic photovoltaic materialsC60, C70, [C60]PCBM, and bis-[C60]PCBMusing a many-bodyG0W0-Lanczos approach ⬇️

First-principles molecular dynamics simulations of proton diffusion in cubic BaZrO $$_3$$ 3 perovskite under strain conditions

First-principles photoemission spectroscopy and orbital tomography in molecules from koopmans-compliant functionals.

First-principles prediction of the equilibrium shape of nanoparticles under realistic electrochemical conditions

First-principles quantum transport with electron-vibration interactions: A maximally localized Wannier functions approach

First-principles study of non-heme Fe(II) halogenase SyrB2 reactivity

Functional Extrapolations to Tame Unbound Anions in Density-Functional Theory Calculations

Grand canonical simulations of electrochemical interfaces in implicit solvation models

High thermal conductivity in short-period superlattices

Highly Active and Stable Iridium Pyrochlores for Oxygen Evolution Reaction

Hubbard parameters from density-functional perturbation theory

Improving the electrical conductivity of carbon nanotube networks: a first-principles study

In-plane structure and ordering at liquid sodium surfaces and interfaces from ab initio molecular dynamics

Intrinsic edge excitons in two-dimensional MoS2

Ionic correlations and failure of Nernst-Einstein relation in solid-state electrolytes