Alfredo Pasquarello

Overview

Best Publications

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

  Paolo Giannozzi;Stefano Baroni;Stefano Baroni;Nicola Bonini;Matteo Calandra

  31067
  Citations

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

  P. Giannozzi;S. Baroni;N. Bonini;M. Calandra

  17591
  Citations

• Finite-size supercell correction schemes for charged defect calculations

  Hannu-Pekka Komsa;Tapio T. Rantala;Alfredo Pasquarello

  544
  Citations

• Identification of Raman defect lines as signatures of ring structures in vitreous silica

  Alfredo Pasquarello;Roberto Car

  543
  Citations

• Organic Cathode for Aqueous Zn-Ion Batteries: Taming a Unique Phase Evolution toward Stable Electrochemical Cycling

  Dipan Kundu;Pascal Oberholzer;Christos Glaros;Assil Bouzid

  474
  Citations

• Ab initio molecular dynamics for d -electron systems: Liquid copper at 1500 K

  Alfredo Pasquarello;Kari Laasonen;Roberto Car;Changyol Lee

  460
  Citations

• sp(2)/sp(3) hybridization ratio in amorphous carbon from C 1s core-level shifts: X-ray photoelectron spectroscopy and first-principles calculation

  Rainer Haerle;Elisa Riedo;Alfredo Pasquarello;Alfonso Baldereschi

  456
  Citations

• First solvation shell of the Cu(II) aqua ion: evidence for fivefold coordination.

  Alfredo Pasquarello;Ingrid Petri;Philip S. Salmon;Olivier Parisel

  450
  Citations

• Ab initio molecular dynamics in a finite homogeneous electric field

  P. Umari;Alfredo Pasquarello

  430
  Citations

• Defect energy levels in density functional calculations: alignment and band gap problem.

  Audrius Alkauskas;Peter Broqvist;Alfredo Pasquarello

  377
  Citations

• Accurate theory of excitons in GaAs-Ga1-xAlxAs quantum wells.

  Lucio Claudio Andreani;Alfredo Pasquarello

  366
  Citations

• Defect Levels Through Hybrid Density Functionals: Insights and Applications

  Audrius Alkauskas;Peter Broqvist;Alfredo Pasquarello

  333
  Citations

• Structural and electronic properties of liquid and amorphous SiO2: An ab initio molecular dynamics study.

  Johannes Sarnthein;Alfredo Pasquarello;Roberto Car

  317
  Citations

• Interface structure between silicon and its oxide by first-principles molecular dynamics

  Alfredo Pasquarello;Alfredo Pasquarello;Mark S. Hybertsen;Roberto Car

  316
  Citations

• First-principles codes for computational crystallography in the Quantum-ESPRESSO package

  Sandro Scandolo;Paolo Giannozzi;Carlo Cavazzoni;Stefano de Gironcoli

  302
  Citations

• Oxygen vacancy in monoclinic HfO2: A consistent interpretation of trap assisted conduction, direct electron injection, and optical absorption experiments

  Peter Broqvist;Alfredo Pasquarello

  300
  Citations

• Band offsets at semiconductor-oxide interfaces from hybrid density-functional calculations

  Audrius Alkauskas;Peter Broqvist;Fabien Devynck;Alfredo Pasquarello

  284
  Citations

• Oxide versus Nonoxide Cathode Materials for Aqueous Zn Batteries: An Insight into the Charge Storage Mechanism and Consequences Thereof.

  Pascal Oberholzer;Elena Tervoort;Assil Bouzid;Alfredo Pasquarello

  280
  Citations

• Theory of Si 2p core-level shifts at the Si(001)-SiO2 interface.

  Alfredo Pasquarello;Mark S. Hybertsen;Roberto Car

  277
  Citations

• Effect of metal elements in catalytic growth of carbon nanotubes

  Oleg V. Yazyev;Alfredo Pasquarello

  271
  Citations

• Si 2p core-level shifts at the Si(001)-SiO2 interface: A first-principles study.

  Alfredo Pasquarello;Mark S. Hybertsen;Roberto Car

  260
  Citations

• Model of vitreous SiO 2 generated by an ab initio molecular-dynamics quench from the melt

  Johannes Sarnthein;Alfredo Pasquarello;Roberto Car

  250
  Citations