Publications by Efthimios Kaxiras

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We investigate the atomic structure and electronic properties of monolayers of copper phthalocyanines (CuPc) deposited on epitaxial graphene substrate. We focus in particular on hexadecafluorophthalocyanine (F16CuPc), using both theoretical and experimenta ...

Molecular heterojunctions, such as the one based on copper phthalocyanine (CuPc) and carbon fullerene (C-60) molecules, are commonly employed in organic photovoltaic cells as electron donor-acceptor pairs. We have investigated the different atomic structur ...

We investigate the electronic coupling between copper hexadecafluoro-phthalocyanine (F16CuPc) and epitaxial graphene (EG) on 6H-SiC (0001) using a combined approach of low-temperature scanning tunneling spectroscopy and electronic structure calculations. T ...

The current understanding of epigenetic signaling assigns a central role to post-translational modifications that occur in the histone tails. In this context, it has been proposed that methylation of K9 and phosphorylation of S10 in the tail of histone H3 ...

We investigate electron and hole dynamics upon photon excitation in dye-sensitized solar cells, using a recently developed method based on real-time evolution of electronic states through time-dependent density functional theory. The systems we considered ...

Atomistic simulations show that organosilicates, used as low permittivity dielectric materials in advanced integrated circuits, can be made substantially stiffer than amorphous silica, while maintaining a lower mass density The enhanced stiffness is achiev ...

Magnetic order in graphene-related structures can arise from size effects or from topological frustration. We introduce a rigorous classification scheme for the types of finite graphene structures (nanoflakes) which lead to large net spin or to antiferroma ...

Organosilicate glasses (OSGs) are used as low-k intermetal dielectrics for advanced integrated circuits. In this application, the material must fulfill two conflicting requirements: It has to have low density to reduce the dielectric constant while being s ...

A method for the direct correlation at the nanoscale of structural and optical properties of single GaAs nanowires is reported. Nanowires consisting of 100% wurtzite and nanowires presenting zinc-blende/wurtzite polytypism are investigated by photoluminesc ...

The parallel implementation of MUPHY, a concurrent multiscale code for large-scale hemodynamic simulations in anatomically realistic geometries, for multi-GPU platforms is presented. Performance tests show excellent results, with a nearly linear parallel s ...

We present a detailed study of optical absorption spectra of finite-size structures, using a method based on time-dependent density-functional theory (TDDFT), which involves a self-consistent field for the propagation of the Kohn-Sham wavefunctions in real ...

Efthimios Kaxiras

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Properties of copper (fluoro-)phthalocyanine layers deposited on epitaxial graphene

Theoretical investigation of the C-60/copper phthalocyanine organic photovoltaic heterojunction

Selective adsorption and electronic interaction of F16CuPc on epitaxial graphene

Structural Role of RKS Motifs in Chromatin Interactions: A Molecular Dynamics Study of HP1 Bound to a Variably Modified Histone Tail

Electron and Hole Dynamics in Dye-Sensitized Solar Cells: Influencing Factors and Systematic Trends

Stiffening of organosilicate glasses by organic cross-linking

Topological Frustration in Graphene Nanoflakes: Magnetic Order and Spin Logic Devices

Influence of CH2 content and network defects on the elastic properties of organosilicate glasses

Direct correlation of crystal structure and optical properties in wurtzite/zinc-blende GaAs nanowire heterostructures

Multiscale Hemodynamics Using GPU Clusters

Optical properties of clusters and molecules from real-time time-dependent density functional theory using a self-consistent field

Comment on graphene nanoflakes with large spin: Broken-symmetry states