Nicola Marzari

Research interests

Publications

• Production and processing of graphene and related materials

  2D Materials · 2020 · https://doi.org/10.1088/2053-1583/ab1e0a

• Wannier90 as a community code: New features and applications

  Zurich Open Repository and Archive (University of Zurich) · 2019 · 10.17863/cam.48267

• Precision and efficiency in solid-state pseudopotential calculations

  npj Computational Materials · 2018 · 10.1038/s41524-018-0127-2

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

  Nature Nanotechnology · 2018 · 10.1038/s41565-017-0035-5

• Advanced capabilities for materials modelling with Quantum ESPRESSO

  TUScholarShare (Temple University) · 2017

• Reproducibility in density functional theory calculations of solids

  Science · 2016 · https://doi.org/10.1126/science.aad3000

• AiiDA: automated interactive infrastructure and database for computational science

  Computational Materials Science · 2015 · 10.1016/j.commatsci.2015.09.013

• Phonon hydrodynamics in two-dimensional materials

  Nature Communications · 2015 · 10.1038/ncomms7400

• Large-Area Epitaxial Monolayer MoS2

  ACS Nano · 2015 · https://doi.org/10.1021/acsnano.5b01281

• Thermal Conductivity of Graphene and Graphite: Collective Excitations and Mean Free Paths

  Nano Letters · 2014 · 10.1021/nl502059f

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

  Computer Physics Communications · 2014 · 10.1016/j.cpc.2014.05.003

• The shear mode of multilayer graphene

  Nature Materials · 2012 · https://doi.org/10.1038/nmat3245

• Maximally localized Wannier functions: Theory and applications

  Reviews of Modern Physics · 2012 · 10.1103/revmodphys.84.1419

• Maximally localized Wannier functions: Theory and applications

  Reviews of Modern Physics · 2012 · https://doi.org/10.1103/revmodphys.84.1419

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

  Physical Review Letters · 2011 · 10.1103/physrevlett.106.045901

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

  Journal of Physics Condensed Matter · 2009 · https://doi.org/10.1088/0953-8984/21/39/395502

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

  Journal of Physics Condensed Matter · 2009 · 10.1088/0953-8984/21/39/395502

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

  HAL (Le Centre pour la Communication Scientifique Directe) · 2009 · 10.48550/arxiv.0906.2569

• Surface energies, work functions, and surface relaxations of low-index metallic surfaces from first principles

  Physical Review B · 2009 · 10.1103/physrevb.80.235407

• Uniaxial strain in graphene by Raman spectroscopy: G peak splitting, Grüneisen parameters, and sample orientation

  Physical Review B · 2009 · 10.1103/physrevb.79.205433

• Phonon Anharmonicities in Graphite and Graphene

  Physical Review Letters · 2007 · 10.1103/physrevlett.99.176802

• wannier90: A tool for obtaining maximally-localised Wannier functions

  Computer Physics Communications · 2007 · 10.1016/j.cpc.2007.11.016

• wannier90: A tool for obtaining maximally-localised Wannier functions

  Computer Physics Communications · 2007 · https://doi.org/10.1016/j.cpc.2007.11.016

• Density Functional Theory in Transition-Metal Chemistry: A Self-Consistent Hubbard U Approach

  Physical Review Letters · 2006 · 10.1103/physrevlett.97.103001

• First-principles determination of the structural, vibrational and thermodynamic properties of diamond, graphite, and derivatives

  Physical Review B · 2005 · 10.1103/physrevb.71.205214

• Maximally localized Wannier functions for entangled energy bands

  Physical review. B, Condensed matter · 2001 · 10.1103/physrevb.65.035109

• Thermal Contraction and Disordering of the Al(110) Surface

  Physical Review Letters · 1999 · 10.1103/physrevlett.82.3296

• Maximally localized generalized Wannier functions for composite energy bands

  Physical review. B, Condensed matter · 1997 · https://doi.org/10.1103/physrevb.56.12847

• Maximally localized generalized Wannier functions for composite energy bands

  Physical review. B, Condensed matter · 1997 · 10.1103/physrevb.56.12847

Current projects

No projects listed.