Publications
ZORA Publication List
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Publications
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2012
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Journal Article
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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(18):184103.
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Boron nitride on Cu(111): an electronically corrugated monolayer. Nano letters, 12(11):5821-5828.
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Chiral Distortion of Confined Ice Oligomers (n= 5,6). Langmuir, 28(43):15246-15250.
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Nano-ice models for the water aggregates observed on the h-BN/Rh(111) nanomesh. Journal of Physics: Condensed Matter, 24(44):445002.
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Local disorder in lithium imide from density functional simulation and NMR spectroscopy. Journal of Physical Chemistry C, 116(35):18577-18583.
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2011
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Journal Article
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Comparative study of the nature of chemical bonding of corrugated graphene on Ru(0001) and Rh(111) by electronic structure calculations. Surface Science, 605(15-16):1360-1368.
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Investigation of Boron Nitride Nanomesh Interacting with Water. Journal of Physical Chemistry C, 115(28):13685-13692.
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Investigation of h-BN/Rh(111) nanomesh interacting with water and atomic hydrogen. CHIMIA International Journal for Chemistry, 65(4):256-259.
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2010
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Journal Article
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Nanotexture switching of single-layer hexagonal boron nitride on rhodium by intercalation of hydrogen atoms. Angewandte Chemie Internationale Edition, 49(35):6120-6124.
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Nano-ice on boron nitride nanomesh: accessing proton disorder. ChemPhysChem, 11(2):399-403.
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Free energy surface of two- and three-dimensional transitions of Au 12 nanoclusters obtained by ab initio metadynamics. Physical Review B, 81(17):174205.
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2009
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Journal Article
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Fluxionality of gold nanoparticles investigated by Born-Oppenheimer molecular dynamics. Physical Review. B, Condensed Matter and Materials Physics, 80(19):195421.
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Magnetic linear response properties calculations with the Gaussian and augmented-plane-wave method. Journal of Chemical Physics, 131(1):014106.
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2008
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Journal Article
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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(23):234703.
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First-Principles Molecular Dynamics Study of the Heterogeneous Reduction of NO2 on Soot Surfaces. Journal of Physical Chemistry C, 112(49):19642-19648.
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X-ray absorption spectra of hexagonal ice and liquid water by all-electron Gaussian and augmented plane wave calculations. Journal of Chemical Physics, 128(20):204506.
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Chiral Recognition on Catalytic Surfaces: Theoretical Insight in a Biomimetic Heterogeneous Catalytic System. Journal of Physical Chemistry C, 112(27):10200-10208.
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2007
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Journal Article
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Inner-shell spectroscopy by the Gaussian and augmented plane wave method. Physical Chemistry Chemical Physics (PCCP), 9(13):1599-1610.
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Ab Initio Molecular Dynamics Study of Heterogeneous Nitric Acid Decomposition Reactions on Graphite Surfaces. Journal of Physical Chemistry C, 111(5):2251-2258.
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Towards a rational design of ruthenium CO2 hydrogenation catalysts by Ab initio metadynamics. Chemistry - A European Journal, 13(24):6828-6840.
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2006
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Journal Article
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Proton transfer in imidazole-based molecular crystals. Journal of Chemical Physics, 124(20):204710.
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Dissociation Mechanism of Acetic Acid in Water. Journal of the American Chemical Society, 128(35):11318-11319.
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Ab Initio Molecular Dynamics Study of Heterogeneous Oxidation of Graphite by Means of Gas-Phase Nitric Acid. Journal of Physical Chemistry B, 110(8):3477-3484.
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Lithium hydroxide phase transition under high pressure: an ab initio molecular dynamics study. ChemPhysChem, 7(1):141-147.
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Density functional embedding for molecular systems. Chemical Physics Letters, 421(1-3):16-20.
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2005
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Journal Article
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β-Lactone synthesis from epoxide and CO: reaction mechanism revisited. Organometallics, 24(10):2533-2537.
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CPMD: Car-Parrinello molecular dynamics. Zeitschrift für Kristallographie, 220(5/6/20):549-551.
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Ground and excited state density functional calculations with the Gaussian and augmented-plane-wave method. CHIMIA International Journal for Chemistry, 59(7):499-503.
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2004
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Journal Article
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Ab Initio Study of Dehydroxylation−Carbonation Reaction on Brucite Surface. Journal of Physical Chemistry B, 108(31):11567-11574.
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Influence of DNA Structure on the Reactivity of the Guanine Radical Cation. Chemistry - A European Journal, 10(19):4846-4852.
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Proton Transfer in Heterocycle Crystals. Physical Review Letters, 93(2):025901.
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Azulene-to-Naphthalene Rearrangement: The Car-Parrinello Metadynamics Method Explores Various Reaction Mechanisms. ChemPhysChem, 5(10):1558-1568.
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2003
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Journal Article
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Efficient Exploration of Reactive Potential Energy Surfaces Using Car-Parrinello Molecular Dynamics. Physical Review Letters, 90(23):238302.
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2002
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Journal Article
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Wave-function localization in reciprocal space. Physical review. B, 66(15):155209.
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2001
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Journal Article
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Efficient k⋅p method for the calculation of total energy and electronic density of states. Physical review. B, 64(23):233104.
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