Marcella Iannuzzi

Overview

Best Publications

• CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

  Thomas D. Kühne;Marcella Iannuzzi;Mauro Del Ben;Vladimir V. Rybkin

  3680
  Citations

• cp2k: atomistic simulations of condensed matter systems

  Juerg Hutter;Marcella Iannuzzi;Florian Schiffmann;Joost VandeVondele

  3019
  Citations

• Promoting transparency and reproducibility in enhanced molecular simulations

  M. Bonomi;M. Bonomi;B. Giovanni;C. Camilloni;G.A. Tribello

  1200
  Citations

• Efficient exploration of reactive potential energy surfaces using Car-Parrinello molecular dynamics.

  Marcella Iannuzzi;Alessandro Laio;Michele Parrinello

  963
  Citations

• Determining Potentials of Zero Charge of Metal Electrodes versus the Standard Hydrogen Electrode from Density-Functional-Theory-Based Molecular Dynamics.

  Jiabo Le;Jiabo Le;Marcella Iannuzzi;Angel Cuesta;Jun Cheng;Jun Cheng

  261
  Citations

• Boron nitride on Cu(111): an electronically corrugated monolayer.

  Sushobhan Joshi;David Ecija;Ralph Koitz;Marcella Iannuzzi

  257
  Citations

• Dynamics and control of active sites in hierarchically nanostructured cobalt phosphide/chalcogenide-based electrocatalysts for water splitting

  Unknown

  237
  Citations

• Bifunctional Single Atom Electrocatalysts: Coordination-Performance Correlations and Reaction Pathways

  Wenchao Wan;Carlos A Triana;Jinggang Lan;Jingguo Li

  158
  Citations

• Coverage Effect of the CO2 Adsorption Mechanisms on CeO2(111) by First Principles Analysis

  Konstanze R Hahn;Marcella Iannuzzi;Ari P Seitsonen;Juerg Hutter

  137
  Citations

• Dissociation mechanism of acetic acid in water.

  Jung Mee Park;Alessandro Laio;Marcella Iannuzzi;Michele Parrinello

  126
  Citations

• Density functional embedding for molecular systems

  Marcella Iannuzzi;Barbara Kirchner;Jürg Hutter

  122
  Citations

• Hexagonal boron nitride on transition metal surfaces

  Jaime Gómez Díaz;Yun Ding;Ralph Koitz;Ari P. Seitsonen

  120
  Citations

• Aqueous Solvation of Ammonia and Ammonium: Probing Hydrogen Bond Motifs with FT-IR and Soft X-ray Spectroscopy.

  Maria Ekimova;Wilson Quevedo;Łukasz Szyc;Marcella Iannuzzi

  118
  Citations

• Modeling Electrified Pt(111)-Had/Water Interfaces from Ab Initio Molecular Dynamics.

  Jia-Bo Le;Jia-Bo Le;Ao Chen;Lang Li;Jing-Fang Xiong

  108
  Citations

• Azulene-to-naphthalene rearrangement: the Car-Parrinello metadynamics method explores various reaction mechanisms.

  András Stirling;Marcella Iannuzzi;Alessandro Laio;Michele Parrinello

  103
  Citations

• Inner-shell spectroscopy by the Gaussian and augmented plane wave method

  Marcella Iannuzzi;Jürg Hutter

  100
  Citations

• Fluxionality of gold nanoparticles investigated by Born-Oppenheimer molecular dynamics

  Angelo Vargas;Gianluca Santarossa;Marcella Iannuzzi;Alfons Baiker

  99
  Citations

• Proton transfer in heterocycle crystals.

  M. Iannuzzi;M. Parrinello

  96
  Citations

• Raman spectra from ab initio molecular dynamics and its application to liquid S-methyloxirane.

  Sandra Luber;Marcella Iannuzzi;Jürg Hutter

  94
  Citations

• Immobilization of molecular catalysts on electrode surfaces using host-guest interactions.

  Laurent Sévery;Laurent Sévery;Jacek Szczerbiński;Mert Taskin;Isik Tuncay

  94
  Citations

• In situ spectroelectrochemical probing of CO redox landscape on copper single-crystal surfaces

  Unknown

  93
  Citations

• Nanotexture Switching of Single‐Layer Hexagonal Boron Nitride on Rhodium by Intercalation of Hydrogen Atoms

  Thomas Brugger;Haifeng Ma;Marcella Iannuzzi;Simon Berner

  83
  Citations

• Reversible switching of surface texture by hydrogen intercalation

  T. Brugger;H. Ma;M. Iannuzzi;S. Berner

  82
  Citations

• X-ray absorption spectra of hexagonal ice and liquid water by all-electron Gaussian and augmented plane wave calculations.

  Marcella Iannuzzi

  82
  Citations