Marco Buongiorno Nardelli

Overview

Best Publications

• The high-throughput highway to computational materials design

  Stefano Curtarolo;Gus L. W. Hart;Gus L. W. Hart;Marco Buongiorno Nardelli;Marco Buongiorno Nardelli;Marco Buongiorno Nardelli;Natalio Mingo

  2174
  Citations

• AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations

  Stefano Curtarolo;Stefano Curtarolo;Wahyu Setyawan;Shidong Wang;Junkai Xue

  1203
  Citations

• Convergence of multi-valley bands as the electronic origin of high thermoelectric performance in CoSb3 skutterudites.

  Yinglu Tang;Yinglu Tang;Zachary M. Gibbs;Luis A. Agapito;Luis A. Agapito;Guodong Li;Guodong Li;Guodong Li

  792
  Citations

• Brittle and Ductile Behavior in Carbon Nanotubes

  Marco Buongiorno Nardelli;Boris I. Yakobson;Jerry Bernholc

  671
  Citations

• MECHANISM OF STRAIN RELEASE IN CARBON NANOTUBES

  Marco Buongiorno Nardelli;Boris I. Yakobson;Jerry Bernholc

  668
  Citations

• Electronic transport in extended systems: Application to carbon nanotubes

  Marco Buongiorno Nardelli

  642
  Citations

• Mechanical and Electrical Properties of Nanotubes

  J. Bernholc;D. Brenner;M. Buongiorno Nardelli;V. Meunier

  519
  Citations

• Intrinsic electrical transport properties of monolayer silicene and MoS 2 from first principles

  Xiaodong Li;Jeffrey T. Mullen;Zhenghe Jin;Kostyantyn M. Borysenko

  519
  Citations

• Ultimate strength of carbon nanotubes: A theoretical study

  Qingzhong Zhao;Marco Buongiorno Nardelli;Jerry Bernholc

  459
  Citations

• The AFLOW standard for high-throughput materials science calculations

  Camilo E. Calderon;Jose J. Plata;Cormac Toher;Corey Oses

  381
  Citations

• The 2019 materials by design roadmap

  Kirstin Alberi;Marco Buongiorno Nardelli;Andriy Zakutayev;Lubos Mitas

  344
  Citations

• A search model for topological insulators with high-throughput robustness descriptors

  Kesong Yang;Wahyu Setyawan;Shidong Wang;Marco Buongiorno Nardelli;Marco Buongiorno Nardelli

  323
  Citations

• Ab initio transport properties of nanostructures from maximally localized Wannier functions

  Arrigo Calzolari;Nicola Marzari;Ivo Souza;Marco Buongiorno Nardelli

  320
  Citations

• High-throughput computational screening of thermal conductivity, Debye temperature, and Grüneisen parameter using a quasiharmonic Debye model

  Cormac Toher;Jose J. Plata;Ohad Levy;Maarten de Jong

  316
  Citations

• First-principles analysis of lattice thermal conductivity in monolayer and bilayer graphene

  B. D. Kong;S. Paul;M. Buongiorno Nardelli;M. Buongiorno Nardelli;K. W. Kim

  279
  Citations

• First-principles analysis of electron-phonon interactions in graphene

  K. M. Borysenko;J. T. Mullen;E. A. Barry;S. Paul

  274
  Citations

• Spontaneous polarization and piezoelectricity in boron nitride nanotubes

  S. M. Nakhmanson;A. Calzolari;V. Meunier;V. Meunier;J. Bernholc;J. Bernholc

  272
  Citations

• Mechanical properties, defects and electronic behavior of carbon nanotubes

  M Buongiorno Nardelli;J.-L Fattebert;D Orlikowski;C Roland

  267
  Citations

• Carbon nanotube-metal cluster composites: a new road to chemical sensors?

  Q Zhao;M Buongiorno Nardelli;W Lu;J Bernholc

  263
  Citations

• Fullerene Coalescence in Nanopeapods: A Path to Novel Tubular Carbon

  E. Hernandez;V. Meunier;B. W. Smith;R. Rurali

  251
  Citations

• Mechanical deformations and coherent transport in carbon nanotubes

  Marco Buongiorno Nardelli;Jerry Bernholc

  225
  Citations

• A RESTful API for exchanging materials data in the AFLOWLIB.org consortium

  Richard H. Taylor;Richard H. Taylor;Frisco Rose;Cormac Toher;Ohad Levy

  206
  Citations

• Band structure and quantum conductance of nanostructures from maximally localized wannier functions : The case of functionalized carbon nanotubes

  Young-Su Lee;Marco Buongiorno Nardelli;Nicola Marzari

  183
  Citations

• First principles study of the permeability of graphene to hydrogen atoms.

  Meng Miao;Marco Buongiorno Nardelli;Qi Wang;Yingchun Liu

  182
  Citations

• Polarization field effects on the electron-hole recombination dynamics in In0.2Ga0.8N/In1−xGaxN multiple quantum wells

  Marco Buongiorno Nardelli;Krzysztof Rapcewicz;J. Bernholc

  165
  Citations

• O(N) real-space method for ab initio quantum transport calculations: Application to carbon nanotube-metal contacts

  Marco Buongiorno Nardelli;Jean-luc Fattebert;Jerry Bernholc

  156
  Citations

• Dielectric properties and Raman spectra of ZnO from a first principles finite-differences/finite-fields approach

  Arrigo Calzolari;Marco Buongiorno Nardelli

  153
  Citations