Related papers: Multiple charge transfer driven complex reaction d…
We show that the coherence of charge transfer through a weakly coupled double-dot dimer can be determined by analyzing the statistics of the conductance pattern, and does not require large phase coherence length in the host material. We…
The fragmentation of molecular cations following inner-shell decay processes in molecules containing heavy elements underpins the x-ray damage effects observed in x-ray scattering measurements of biological and chemical materials, as well…
Charge transfer is a common phenomenon in van der Waals heterostructures with proper work function mismatch, which enables electrostatic gating to control band alignment and interlayer charge distributions. This provides a tunable platform…
We investigate theoretically charge migration following prompt double ionization of a polyatomic molecule (C$_2$H$_4$BrI) and find that for double ionization, correlation-driven charge migration appears to be particularly prominent, i.e.,…
Observation of interlayer, charge-transfer (CT) excitons in van der Waals heterostructures (vdWHs) based on 2D-2D systems has been well investigated. While conceptually interesting, these charge transfer excitons are highly delocalized and…
The interlayer quasi-chemical-bonding (QCB) interactions of two-dimensional (2D) layered materials promote the research field of interlayer-engineering and cause interlayer charge density redistributions (ICDRs). The ICDRs have been…
Photo-ionization induced ultrafast electron dynamics is considered as a precursor to the slower nuclear dynamics associated with molecular dissociation. Here, using ab initio multielectron wave-packet propagation method, we study the…
There is increasing attention to chemical applications of transmission electron microscopy, which is often plagued by radiation damage. The damage in organic matter predominantly occurs via ionization (radiolysis). Although radiolysis is…
Van-der-Waals heterostructures show many intriguing phenomena including ultrafast charge separation following strong excitonic absorption in the visible spectral range. However, despite the enormous potential for future applications in the…
Ultrafast reaction processes take place when resonant features of nonlinear model systems are taken into account. In the targeted energy or electron transfer dimer model this is accomplished through the implementation of nonlinear…
The multinucleon transfer reactions near barrier energies has been investigated with a multistep model based on the dinuclear system (DNS) concept, in which the capture of two colliding nuclei, the transfer dynamics and the de-excitation…
Reduced abstract. This Thesis explores emergent cooperative phenomena in collective light-matter systems. We study ensembles of interacting quantum emitters coherently driven by a laser field and coupled to photonic structures, focusing on…
The van der Waals (vdW) ferromagnet 1T-CrTe2 is an emerging spintronics platform, notable for its high Curie temperature (Tc) and intriguing transport properties. However, the fundamental interplay between the electron correlations and…
We present a real-time path integral theory for the rate of electron transfer reactions. Using graph theoretic techniques, the dynamics is expressed in a formally exact way as a set of integral equations. With a simple approximation for the…
Ultrafast photoexcitation can induce a nonequilibrium dynamic with electron-lattice interaction, offering an effective way to study photoinduced phase transitions (PIPTs) in solids. The issue that atomic displacements after photoexcitation…
Many-electron wavepacket dynamics based on time-dependent configuration interaction (TDCI) is a numerically rigorous approach to quantitatively model electron-transfer across molecular junctions. TDCI simulations of cyanobenzene…
Optical dynamics in van der Waals heterobilayers is of fundamental scientific and practical interest. Based on a time-dependent adiabatic GW approach, we discover a new many-electron (excitonic) channel for converting photoexcited…
Proton-coupled electron transfer (PCET) is the underlying mechanism governing important reactions ranging from water splitting in photosynthesis to oxygen reduction in hydrogen fuel cells. The interplay of proton and electronic charge…
We predict streaming current inversion with multivalent counterions in hydrodynamically driven polymer translocation events from a correlation-corrected charge transport theory including charge fluctuations around mean-field electrostatics.…
Layers of twisted bilayer graphene exhibit varieties of exotic quantum phenomena1-5. Today, the twist angle {\Theta} has become an important degree of freedom for exploring novel states of matters, i.e. two-dimensional superconductivity (…