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
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
Current developments in fluorescent PET (photoinduced electron transfer) sensors and switches
B Daly, J Ling, AP De Silva
Chemical Society Reviews 44 (13), 4203-4211, 2015
Wiley Interdiscip
J Hutter, M Iannuzzi, F Schiffmann, J VandeVondele
Rev.: Comput. Mol. Sci 4 (1), 15-25, 2014
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
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
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
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
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
Hexagonal boron nitride on transition metal surfaces
JG Diaz, Y Ding, R Koitz, AP Seitsonen, M Iannuzzi, J Hutter
Theoretical Chemistry Accounts 132 (4), 1-17, 2013
Density functional embedding for molecular systems
M Iannuzzi, B Kirchner, J Hutter
Chemical physics letters 421 (1-3), 16-20, 2006
Proton transfer in heterocycle crystals
M Iannuzzi, M Parrinello
Physical review letters 93 (2), 025901, 2004
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
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
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
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
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
Inner-shell spectroscopy by the Gaussian and augmented plane wave method
M Iannuzzi, J Hutter
Physical Chemistry Chemical Physics 9 (13), 1599-1610, 2007
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
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
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