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Electron motion on the (sub-)femtosecond time scale constitutes the fastest response in many natural phenomena such as light-induced phase transitions and chemical reactions. Whereas static electron densities in single molecules can be…
How quantum electron and nuclei motions affect biomolecular chemical reactions remains a central challengeable question at the interface of quantum chemistry and biology. Ultrafast charge migration in deoxyribonucleic acid (DNA) has long…
The single-molecule conductance of a 3-ring, conjugated azomethine was studied using the mechanically controlled breakjunction technique. Charge transport properties are found to be comparable to vinyl-based analogues; findings are…
We propose a protocol to probe the ultrafast evolution and dephasing of coherent electronic excitation in molecules in the time domain by the intrinsic streaking field generated by the molecule itself. Coherent electronic motion in the…
Interfaces between molecules and 2D materials exhibit energy-driven functionalities, wherein charge transfer directs molecular motion. Unlike equilibrium systems, where molecular assemblies settle into static configurations, continuous…
Charge transfer is a fundamental phenomenon in biology and chemistry, and involves the movement of charge through a system driven by nuclear dynamics. Because of the involvement of nuclear motion, it is generally assumed that charge…
The method of molecular dynamics is used to study behavior of a ultracold non-ideal ion-electron Be plasma in a uniform magnetic field. Our simulations yield an estimate for the rate of electron-ion collisions which is…
Roaming has been proposed as a possible mechanism contributing to molecular dissociation in which the fragments can move around one another at relatively large intermolecular distances before separating entirely. While roaming, there is…
We present a simple model of electrical transport through a metal-molecule-metal nanojunction that includes charging effects as well as aspects of the electronic structure of the molecule. The interplay of a large charging energy and an…
We investigate how vibration affects molecular photoemission dynamics, through simulations on two-dimension asymmetric model molecules including the electronic and nuclear motions in a fully correlated way. We show that a slight anisotropy…
Irradiation of a molecular system by an intense laser field can trigger dynamics of both electronic and nuclear subsystems. The lighter electrons usually move on much faster, attosecond time scale but the slow nuclear rearrangement damps…
We study the dynamics of quantum excitations inside macromolecules which can undergo conformational transitions. In the first part of the paper, we use the path integral formalism to rigorously derive a set of coupled equations of motion…
Accurate molecular imaging via high-order harmonic generation relies on comparing the harmonic emission from a molecule and an adequate reference system. However, an ideal reference atom with the same ionization properties as the molecule…
The effect of nuclear dynamics and conical intersections on electronic coherences is investigated employing a two-state, two-mode linear vibronic coupling model. Exact quantum dynamical calculations are performed using the…
Frontier orbitals, i.e., the highest occupied and lowest unoccupied orbitals of a molecule, generally determine molecular properties, such as chemical bonding and reactivities. Consequently, there has been a lot of interest in measuring…
We study the model of a molecular switch comprised of a molecule with a soft vibrational degree of freedom coupled to metallic leads. In the presence of strong electron-ion interaction, different charge states of the molecule correspond to…
Molecular dynamics simulation is used to investigate the crystallization of a classical two-dimensional electron system, in which electrons interact with the Coulomb repulsion. From the positional and the orientational correlation…
We investigate the characteristic effects of nuclear motion on attosecond transient absorption spectra in molecules by calculating the spectrum for different model systems. Two models of the hydrogen molecular ion are considered: one where…
Ultrafast optical techniques allow to study ultrafast molecular dynamics involving both nuclear and electronic motion.To support interpretation, theoretical approaches are needed that can describe both the nuclear and electron…
We introduce a theoretical and numerical method to investigate the flow of charged fluid mixtures under extreme confinement. We model the electrolyte solution as a ternary mixture, comprising two ionic species of opposite charge and a third…