Publications

ZORA Publication List

Publications

• 2014

  • Journal Article

    • Bacle, P., Seitsonen, A. P., Iannuzzi, M., & Hutter, J. (2014). Chemical Reactions on Metal-supported Hexagonal Boron Nitride Investigated with Density Functional Theory Chimia, 68, 596–601. https://doi.org/10.2533/chimia.2014.596

• 2013

  • Journal Article

    • Iannuzzi, M., Kalichava, I., Ma, H., Leake, S. J., Zhou, H., Li, G., Zhang, Y., Bunk, O., Gao, H., Hutter, J., Willmott, P. R., & Greber, T. (2013). Moiré beatings in graphene on Ru(0001) Physical Review. B, Condensed Matter and Materials Physics, 88, 125433. https://doi.org/10.1103/PhysRevB.88.125433
    • Cun, H., Iannuzzi, M., Hemmi, A., Roth, S., Osterwalder, J., & Greber, T. (2013). Immobilizing individual atoms beneath a corrugated single layer of boron nitride Nano Letters, 13, 2098–2103. https://doi.org/10.1021/nl400449y
    • Hahn, K. R., Iannuzzi, M., Seitsonen, A. P., & Hutter, J. (2013). Coverage Effect of the CO2 Adsorption Mechanisms on CeO2(111) by First Principles Analysis Journal of Physical Chemistry C, 117, 1701–1711. https://doi.org/10.1021/jp309565u
    • Gomez Diaz, J., Ding, Y., Koitz, R., Seitsonen, A. P., Iannuzzi, M., & Hutter, J. (2013). Hexagonal boron nitride on transition metal surfaces Theoretical Chemistry Accounts, 132, 1350. https://doi.org/10.1007/s00214-013-1350-z
    • Totti, F., Rajaraman, G., Iannuzzi, M., & Sessoli, R. (2013). Computational studies on SAMs of {Mn-6} SMMs on Au(111): Do properties change upon grafting? Journal of Physical Chemistry C, 117, 7186–7190. https://doi.org/10.1021/jp4009916
    • Koitz, R., Seitsonen, A. P., Iannuzzi, M., & Hutter, J. (2013). Structural and electronic properties of a large-scale Moiré pattern of hexagonal boron nitride on Cu(111) studied with density functional theory Nanoscale, 5, 5589–5595. https://doi.org/10.1039/C3NR00709J
    • Golze, D., Iannuzzi, M., Nguyen, M.-T., Passerone, D., & Hutter, J. (2013). Simulation of Adsorption Processes at Metallic Interfaces: An Image Charge Augmented QM/MM Approach Journal of Chemical Theory and Computation, 9, 5086–5097. https://doi.org/10.1021/ct400698y

• 2012

  • Journal Article

    • Valles-Pardo, J. L., Guijt, M. C., Iannuzzi, M., Joya, K. S., de Groot, H. J. M., & Buda, F. (2012). Ab initio molecular dynamics study of water oxidation reaction pathways in Mono-Ru catalysts ChemPhysChem, 13, 140–146. https://doi.org/10.1002/cphc.201100546
    • Joshi, S., Ecija, D., Koitz, R., Iannuzzi, M., Seitsonen, A. P., Hutter, J., Sachdev, H., Vijayaraghavan, S., Bischoff, F., Seufert, K., Barth, J. V., & Auwaerter, W. (2012). Boron nitride on Cu(111): an electronically corrugated monolayer Nano Letters, 12, 5821–5828. https://doi.org/10.1021/nl303170m
    • Ding, Y., Iannuzzi, M., & Hutter, J. (2012). Nano-ice models for the water aggregates observed on the h-BN/Rh(111) nanomesh Journal of Physics: Condensed Matter, 24, 445002. https://doi.org/10.1088/0953-8984/24/44/445002
    • Bonnet, M.-L., Iannuzzi, M., Sebastiani, D., & Hutter, J. (2012). Local disorder in lithium imide from density functional simulation and NMR spectroscopy Journal of Physical Chemistry C, 116, 18577–18583. https://doi.org/10.1021/jp3004272
    • Devynck, F., Iannuzzi, M., & Krack, M. (2012). Frenkel pair recombinations in UO2: Importance of explicit description of polarizability in core-shell molecular dynamics simulations Physical Review. B, Condensed Matter and Materials Physics, 85, 184103. https://doi.org/10.1103/PhysRevB.85.184103
    • Ma, H., Ding, Y., Iannuzzi, M., Brugger, T., Berner, S., Hutter, J., Osterwalder, J., & Greber, T. (2012). Chiral Distortion of Confined Ice Oligomers (n= 5,6) Langmuir, 28, 15246–15250. https://doi.org/10.1021/la302561r

• 2011

  • Journal Article

    • Iannuzzi, M., & Hutter, J. (2011). Comparative study of the nature of chemical bonding of corrugated graphene on Ru(0001) and Rh(111) by electronic structure calculations Surface Science, 605, 1360–1368. https://doi.org/10.1016/j.susc.2011.04.031
    • Ding, Y., Iannuzzi, M., & Hutter, J. (2011). Investigation of Boron Nitride Nanomesh Interacting with Water Journal of Physical Chemistry C, 115, 13685–13692. https://doi.org/10.1021/jp110235y
    • Ding, Y., Iannuzzi, M., & Hutter, J. (2011). Investigation of h-BN/Rh(111) nanomesh interacting with water and atomic hydrogen Chimia, 65, 256–259. https://doi.org/10.2533/chimia.2011.256

• 2010

  • Journal Article

    • Ma, H., Brugger, T., Berner, S., Ding, Y., Iannuzzi, M., Hutter, J., Osterwalder, J., & Greber, T. (2010). Nano-ice on boron nitride nanomesh: accessing proton disorder ChemPhysChem, 11, 399–403. https://doi.org/10.1002/cphc.200900857
    • Santarossa, G., Vargas, A., Iannuzzi, M., & Baiker, A. (2010). Free energy surface of two- and three-dimensional transitions of Au 12 nanoclusters obtained by ab initio metadynamics Physical Review. B, Condensed Matter and Materials Physics, 81, 174205. https://doi.org/10.1103/PhysRevB.81.174205
    • Brugger, T., Ma, H., Iannuzzi, M., Berner, S., Winkler, A., Hutter, J., Osterwalder, J., & Greber, T. (2010). Nanotexture switching of single-layer hexagonal boron nitride on rhodium by intercalation of hydrogen atoms Angewandte Chemie Internationale Edition, 49, 6120–6124. https://doi.org/10.1002/anie.201001064

• 2009

  • Journal Article

    • Vargas, A., Santarossa, G., Iannuzzi, M., & Baiker, A. (2009). Fluxionality of gold nanoparticles investigated by Born-Oppenheimer molecular dynamics Physical Review. B, Condensed Matter and Materials Physics, 80, 195421. https://doi.org/10.1103/PhysRevB.80.195421
    • Weber, V., Iannuzzi, M., Giani, S., Hutter, J., Declerck, R., & Waroquier, M. (2009). Magnetic linear response properties calculations with the Gaussian and augmented-plane-wave method Journal of Chemical Physics, 131, 014106. https://doi.org/10.1063/1.3156803

• 2008

  • Journal Article

    • Rodríguez-Fortea, A., & Iannuzzi, M. (2008). First-Principles Molecular Dynamics Study of the Heterogeneous Reduction of NO2 on Soot Surfaces Journal of Physical Chemistry C, 112, 19642–19648. https://doi.org/10.1021/jp807787s
    • Iannuzzi, M. (2008). X-ray absorption spectra of hexagonal ice and liquid water by all-electron Gaussian and augmented plane wave calculations Journal of Chemical Physics, 128, 204506. https://doi.org/10.1063/1.2928842
    • Vargas, A., Santarossa, G., Iannuzzi, M., & Baiker, A. (2008). Chiral Recognition on Catalytic Surfaces: Theoretical Insight in a Biomimetic Heterogeneous Catalytic System Journal of Physical Chemistry C, 112, 10200–10208. https://doi.org/10.1021/jp8013628
    • Santarossa, G., Vargas, A., Iannuzzi, M., Pignedoli, C. A., Passerone, D., & Baiker, A. (2008). Modeling bulk and surface Pt using the “Gaussian and plane wave” density functional theory formalism: Validation and comparison to k-point plane wave calculations Journal of Chemical Physics, 129, 234703. https://doi.org/10.1063/1.3037227

• 2007

  • Journal Article

    • Iannuzzi, M., & Hutter, J. (2007). Inner-shell spectroscopy by the Gaussian and augmented plane wave method Physical Chemistry Chemical Physics (PCCP), 9, 1599–1610. https://doi.org/10.1039/b615522g
    • Urakawa, A., Iannuzzi, M., Hutter, J., & Baiker, A. (2007). Towards a rational design of ruthenium CO2 hydrogenation catalysts by Ab initio metadynamics Chemistry, 13, 6828–6840. https://doi.org/10.1002/chem.200700254
    • Rodríguez-Fortea, A., Iannuzzi, M., & Parrinello, M. (2007). Ab Initio Molecular Dynamics Study of Heterogeneous Nitric Acid Decomposition Reactions on Graphite Surfaces Journal of Physical Chemistry C, 111, 2251–2258. https://doi.org/10.1021/jp066581h

• 2006

  • Journal Article

    • Iannuzzi, M. (2006). Proton transfer in imidazole-based molecular crystals Journal of Chemical Physics, 124, 204710. https://doi.org/10.1063/1.2202323
    • Iannuzzi, M., Kirchner, B., & Hutter, J. (2006). Density functional embedding for molecular systems Chemical Physics Letters, 421, 16–20. https://doi.org/10.1016/j.cplett.2005.08.155
    • Pagliai, M., Iannuzzi, M., Cardini, G., Parrinello, M., & Schettino, V. (2006). Lithium hydroxide phase transition under high pressure: an ab initio molecular dynamics study ChemPhysChem, 7, 141–147. https://doi.org/10.1002/cphc.200500272
    • Park, J. M., Laio, A., Iannuzzi, M., & Parrinello, M. (2006). Dissociation Mechanism of Acetic Acid in Water Journal of the American Chemical Society, 128, 11318–11319. https://doi.org/10.1021/ja060454h
    • Rodríguez-Fortea, A., Iannuzzi, M., & Parrinello, M. (2006). Ab Initio Molecular Dynamics Study of Heterogeneous Oxidation of Graphite by Means of Gas-Phase Nitric Acid Journal of Physical Chemistry B, 110, 3477–3484. https://doi.org/10.1021/jp052526h

• 2005

  • Journal Article

    • Iannuzzi, M., Chassaing, T., Wallman, T., & Hutter, J. (2005). Ground and excited state density functional calculations with the Gaussian and augmented-plane-wave method Chimia, 59, 499–503. https://doi.org/10.2533/000942905777676164
    • Hutter, J., & Iannuzzi, M. (2005). CPMD: Car-Parrinello molecular dynamics Zeitschrift Für Kristallographie - New Crystal Structures, 220, 549–551. https://doi.org/10.1524/zkri.220.5.549.65080
    • Stirling, A., Iannuzzi, M., Parrinello, M., Molnar, F., Bernhart, V., & Luinstra, G. A. (2005). β-Lactone synthesis from epoxide and CO: reaction mechanism revisited Organometallics, 24, 2533–2537. https://doi.org/10.1021/om0502234

• 2004

  • Journal Article

    • Churakov, S. V., Iannuzzi, M., & Parrinello, M. (2004). Ab Initio Study of Dehydroxylation−Carbonation Reaction on Brucite Surface Journal of Physical Chemistry B, 108, 11567–11574. https://doi.org/10.1021/jp037935x
    • Iannuzzi, M., & Parrinello, M. (2004). Proton Transfer in Heterocycle Crystals Physical Review Letters, 93, 025901. https://doi.org/10.1103/PhysRevLett.93.025901
    • Gervasio, F. L., Laio, A., Iannuzzi, M., & Parrinello, M. (2004). Influence of DNA Structure on the Reactivity of the Guanine Radical Cation Chemistry, 10, 4846–4852. https://doi.org/10.1002/chem.200400171
    • Stirling, A., Iannuzzi, M., Laio, A., & Parrinello, M. (2004). Azulene-to-Naphthalene Rearrangement: The Car-Parrinello Metadynamics Method Explores Various Reaction Mechanisms ChemPhysChem, 5, 1558–1568. https://doi.org/10.1002/cphc.200400063

• 2003

  • Journal Article

    • Iannuzzi, M., Laio, A., & Parrinello, M. (2003). Efficient Exploration of Reactive Potential Energy Surfaces Using Car-Parrinello Molecular Dynamics Physical Review Letters, 90, 238302. https://doi.org/10.1103/PhysRevLett.90.238302

• 2002

  • Journal Article

    • Iannuzzi, M., & Parrinello, M. (2002). Wave-function localization in reciprocal space Physical Review B, 66, 155209. https://doi.org/10.1103/PhysRevB.66.155209

• 2001

  • Journal Article

    • Iannuzzi, M., & Parrinello, M. (2001). Efficient k⋅p method for the calculation of total energy and electronic density of states Physical Review B, 64, 233104. https://doi.org/10.1103/PhysRevB.64.233104

Pagination