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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
22272014
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), 194103, 2020
9052020
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
8502003
Wiley Interdiscip
J Hutter, M Iannuzzi, F Schiffmann, J VandeVondele
Rev.: Comput. Mol. Sci 4 (1), 15-25, 2014
4692014
Promoting transparency and reproducibility in enhanced molecular simulations
Nature methods 16 (8), 670-673, 2019
4052019
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
2302012
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
1402017
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
1142013
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
1122013
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
1122006
Density functional embedding for molecular systems
M Iannuzzi, B Kirchner, J Hutter
Chemical physics letters 421 (1-3), 16-20, 2006
1072006
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
962004
Proton transfer in heterocycle crystals
M Iannuzzi, M Parrinello
Physical review letters 93 (2), 025901, 2004
942004
Inner-shell spectroscopy by the Gaussian and augmented plane wave method
M Iannuzzi, J Hutter
Physical Chemistry Chemical Physics 9 (13), 1599-1610, 2007
862007
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
852004
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
822004
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
782010
Towards a Rational Design of Ruthenium CO2 Hydrogenation Catalysts by Ab Initio Metadynamics
A Urakawa, M Iannuzzi, J Hutter, A Baiker
Chemistry–A European Journal 13 (24), 6828-6840, 2007
712007
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), 094503, 2014
702014
Comparative study of the nature of chemical bonding of corrugated graphene on Ru (0001) and Rh (111) by electronic structure calculations
M Iannuzzi, J Hutter
Surface Science 605 (15-16), 1360-1368, 2011
682011
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