marcella iannuzzi
marcella iannuzzi
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TitelZitiert vonJahr
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
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
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
Proton transfer in heterocycle crystals
M Iannuzzi, M Parrinello
Physical review letters 93 (2), 025901, 2004
Density functional embedding for molecular systems
M Iannuzzi, B Kirchner, J Hutter
Chemical physics letters 421 (1-3), 16-20, 2006
Hexagonal boron nitride on transition metal surfaces
JG Diaz, Y Ding, R Koitz, AP Seitsonen, M Iannuzzi, J Hutter
Theoretical Chemistry Accounts 132 (4), 1350, 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
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
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
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
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
Inner-shell spectroscopy by the Gaussian and augmented plane wave method
M Iannuzzi, J Hutter
Physical Chemistry Chemical Physics 9 (13), 1599-1610, 2007
Fluxionality of gold nanoparticles investigated by Born-Oppenheimer molecular dynamics
A Vargas, G Santarossa, M Iannuzzi, A Baiker
Physical Review B 80 (19), 195421, 2009
X-ray absorption spectra of hexagonal ice and liquid water by all-electron Gaussian and augmented plane wave calculations
M Iannuzzi
The Journal of chemical physics 128 (20), 204506, 2008
Immobilizing individual atoms beneath a corrugated single layer of boron nitride
H Cun, M Iannuzzi, A Hemmi, S Roth, J Osterwalder, T Greber
Nano letters 13 (5), 2098-2103, 2013
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