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marcella iannuzzi
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cp2k: atomistic simulations of condensed matter systems
J Hutter, M Iannuzzi, F Schiffmann, J VandeVondele
Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (1), 15-25, 2014
24522014
CP2K: An electronic structure and molecular dynamics software package-Quickstep: Efficient and accurate electronic structure calculations
TD Kühne, M Iannuzzi, M Del Ben, VV Rybkin, P Seewald, F Stein, ...
The Journal of Chemical Physics 152 (19), 2020
13082020
Efficient exploration of reactive potential energy surfaces using Car-Parrinello molecular dynamics
M Iannuzzi, A Laio, M Parrinello
Physical Review Letters 90 (23), 238302, 2003
8882003
Wiley Interdiscip
J Hutter, M Iannuzzi, F Schiffmann, J VandeVondele
Rev.: Comput. Mol. Sci 4 (1), 15-25, 2014
5202014
Promoting transparency and reproducibility in enhanced molecular simulations
M Bonomi, G Bussi, C Camilloni, GA Tribello, P Banáš, A Barducci, ...
Nature methods 16 (8), 670-673, 2019
3492019
Boron nitride on Cu (111): an electronically corrugated monolayer
S Joshi, D Ecija, R Koitz, M Iannuzzi, AP Seitsonen, J Hutter, H Sachdev, ...
Nano letters 12 (11), 5821-5828, 2012
2392012
Promoting transparency and reproducibility in enhanced molecular simulations
Nature methods 16 (8), 670-673, 2019
1822019
Determining potentials of zero charge of metal electrodes versus the standard hydrogen electrode from density-functional-theory-based molecular dynamics
J Le, M Iannuzzi, A Cuesta, J Cheng
Physical review letters 119 (1), 016801, 2017
1662017
Coverage Effect of the CO2 Adsorption Mechanisms on CeO2(111) by First Principles Analysis
KR Hahn, M Iannuzzi, AP Seitsonen, J Hutter
The Journal of Physical Chemistry C 117 (4), 1701-1711, 2013
1232013
Dissociation mechanism of acetic acid in water
JM Park, A Laio, M Iannuzzi, M Parrinello
Journal of the American Chemical Society 128 (35), 11318-11319, 2006
1172006
Hexagonal boron nitride on transition metal surfaces
J Gómez Díaz, Y Ding, R Koitz, AP Seitsonen, M Iannuzzi, J Hutter
Theoretical Chemistry Accounts 132, 1-17, 2013
1132013
Density functional embedding for molecular systems
M Iannuzzi, B Kirchner, J Hutter
Chemical physics letters 421 (1-3), 16-20, 2006
1122006
Azulene‐to‐Naphthalene Rearrangement: The Car–Parrinello Metadynamics Method Explores Various Reaction Mechanisms
A Stirling, M Iannuzzi, A Laio, M Parrinello
ChemPhysChem 5 (10), 1558-1568, 2004
982004
Proton transfer in heterocycle crystals
M Iannuzzi, M Parrinello
Physical review letters 93 (2), 025901, 2004
962004
Bifunctional single atom electrocatalysts: coordination–performance correlations and reaction pathways
W Wan, CA Triana, J Lan, J Li, CS Allen, Y Zhao, M Iannuzzi, GR Patzke
ACS nano 14 (10), 13279-13293, 2020
892020
Inner-shell spectroscopy by the Gaussian and augmented plane wave method
M Iannuzzi, J Hutter
Physical Chemistry Chemical Physics 9 (13), 1599-1610, 2007
882007
Ab initio study of dehydroxylation− carbonation reaction on brucite surface
SV Churakov, M Iannuzzi, M Parrinello
The Journal of Physical Chemistry B 108 (31), 11567-11574, 2004
862004
Influence of DNA structure on the reactivity of the guanine radical cation
FL Gervasio, A Laio, M Iannuzzi, M Parrinello
Chemistry–A European Journal 10 (19), 4846-4852, 2004
812004
Nanotexture switching of single‐layer hexagonal boron nitride on rhodium by intercalation of hydrogen atoms
T Brugger, H Ma, M Iannuzzi, S Berner, A Winkler, J Hutter, J Osterwalder, ...
Angewandte Chemie International Edition 49 (35), 6120-6124, 2010
792010
Raman spectra from ab initio molecular dynamics and its application to liquid S-methyloxirane
S Luber, M Iannuzzi, J Hutter
The Journal of chemical physics 141 (9), 2014
772014
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Articles 1–20