Real-time time-dependent electronic structure theory
Real-time electronic structure methods provide an unprecedented view of electron dynamics
and ultrafast spectroscopy on the atto-and femtosecond time scale with vast potential to yield …
and ultrafast spectroscopy on the atto-and femtosecond time scale with vast potential to yield …
A non-thermal plasma route to plasmonic TiN nanoparticles
In this contribution, we present a high-throughput method for the synthesis of titanium nitride
nanoparticles. The technique, based on a continuous-flow nonthermal plasma process …
nanoparticles. The technique, based on a continuous-flow nonthermal plasma process …
A real-time time-dependent density functional tight-binding implementation for semiclassical excited state electron–nuclear dynamics and pump–probe spectroscopy …
The increasing need to simulate the dynamics of photoexcited molecular systems and
nanosystems in the subpicosecond regime demands new efficient tools able to describe the …
nanosystems in the subpicosecond regime demands new efficient tools able to describe the …
Effect of quantum tunneling on the efficiency of excitation energy transfer in plasmonic nanoparticle chain waveguides
We present a detailed analysis of the electronic couplings that mediate excitation energy
transfer (EET) in plasmonic nanoantenna systems using large-scale quantum dynamical …
transfer (EET) in plasmonic nanoantenna systems using large-scale quantum dynamical …
Atomistic insights into chemical interface dam** of surface plasmon excitations in silver nanoclusters
A detailed description of the mechanism underlying chemical interface dam** (CID) in
silver nanoclusters is presented. The effect of adsorbates on the surface plasmon excitation …
silver nanoclusters is presented. The effect of adsorbates on the surface plasmon excitation …
Real-time quantum dynamics of long-range electronic excitation transfer in plasmonic nanoantennas
Using large-scale, real-time, quantum dynamics calculations, we present a detailed analysis
of electronic excitation transfer (EET) mechanisms in a multiparticle plasmonic nanoantenna …
of electronic excitation transfer (EET) mechanisms in a multiparticle plasmonic nanoantenna …
Quantum phonon transport in nanomaterials: combining atomistic with non-equilibrium green's function techniques
A crucial goal for increasing thermal energy harvesting will be to progress towards atomistic
design strategies for smart nanodevices and nanomaterials. This requires the combination …
design strategies for smart nanodevices and nanomaterials. This requires the combination …
Dissociative mechanism from NH3 and CH4 on Ni-doped graphene: Tuning electronic and optical properties
In this study, we employ a multi-scale computational modeling approach, combining density
functional theory (DFT) and self-consistent charge density functional tight binding (SCC …
functional theory (DFT) and self-consistent charge density functional tight binding (SCC …
Photoelectrochemical hole injection revealed in polyoxotitanate nanocrystals functionalized with organic adsorbates
We find that crystallographically resolved Ti17O24 (OPr i) 20 nanoparticles, functionalized
by covalent attachment of 4-nitrophenyl-acetylacetonate or coumarin 343 adsorbates …
by covalent attachment of 4-nitrophenyl-acetylacetonate or coumarin 343 adsorbates …
Optical properties of graphene nanoflakes: Shape matters
In recent years there has been significant debate on whether the edge type of graphene
nanoflakes (GNFs) or graphene quantum dots (GQDs) are relevant for their electronic …
nanoflakes (GNFs) or graphene quantum dots (GQDs) are relevant for their electronic …