Related papers: Tailoring Attosecond Charge Migration in Native Mo…
We consider a biased molecular junction subjected to external time-dependent electromagnetic field. We discuss local field formation due to both surface plasmon-polariton excitations in the contacts and the molecular response. Employing…
A self-consistent method for calculating electron transport through a molecular device is proposed. It is based on density functional theory electronic structure calculations under periodic boundary conditions and implemented in the…
Ionic transport in nanopores is a fundamentally and technologically important problem in view of its occurrence in biological processes and its impact on novel DNA sequencing applications. Using microscopic calculations, here we show that…
We analyze the effect of an external electric field on the electronic structure of molecules which have been recently studied as molecular wires or diodes. We use a self-consistent tight binding technique which provides results in good…
Molecular dynamics simulations are an important tool for describing the evolution of a chemical system with time. However, these simulations are inherently held back either by the prohibitive cost of accurate electronic structure theory…
We theoretically investigate the effect of inter-molecular Coulomb interactions on transport through molecular monolayers (or other devices based on a large number of nanoscale conductors connected in parallel). Due to the interactions, the…
Irradiation of biological matter triggers a cascade of secondary particles that interact with their surroundings, resulting in damage. Low-energy electrons are one of the main secondary species and electron-phonon interaction plays a…
We numerically study models of $\mathrm{H}_2$ and $\mathrm{LiH}$ molecules, aligned collinearly with the linear polarization of the external field, to elucidate the possible role of correlation in the enhanced-ionization phenomena.…
We optically probe and electrically control a single artificial molecule containing a well defined number of electrons. Charge and spin dependent inter-dot quantum couplings are probed optically by adding a single electron-hole pair and…
Hydrogen-bond networks govern molecular structure and function across chemistry, biology and materials science, yet their deterministic control at the atomic scale remains a central challenge (1-9).Here, we directly visualize how an…
We theoretically study time-resolved photoemission in atoms as probed by attosecond streaking. We review recent advances in the study of the photoelectric effect in the time domain and show that the experimentally accessible time shifts can…
Electrochemical interfaces are of fundamental importance in electrocatalysis, batteries, and metal corrosion. Finite-field methods are one of most reliable approaches for modeling electrochemical interfaces in complete cells under realistic…
Computer simulations are used to investigate the response of a charged colloid and its surrounding microion cloud to an external electric field. Both static fields (DC) and alternating fields (AC) are considered. A mesoscopic simulation…
Electronic Energy Transfer (EET) between chromophores is fundamental in many natural light-harvesting complexes, serving as a critical step for solar energy funneling in photosynthetic plants and bacteria. The complicated role of the…
The coupled quantum dynamics of electrons and protons is ubiquitous in many dynamical processes involving light-matter interaction, such as solar energy conversion in chemical systems and photosynthesis. A first-principles description of…
Chemical reactions involve the movement of charges, and this work presents a mathematical model for describing chemical reactions in electrolytes. The model is developed using an energy variational method that aligns with classical…
Electrostatically charged aerosol nanoparticles strongly attract surrounding polar gas molecules due to a charge-dipole interaction. In humid air, the substantial electrostatic attraction and acceleration of surrounding water vapour…
Light-induced charge transmission through a molecular junction (molecular diode) is studied in the framework of a HOMO-LUMO model and in using a kinetic description. Expressions are presented for the sequential (hopping) and direct…
We present a novel method for the simulation of the vibration-induced autoionization dynamics in molecular anions in the framework of the quantum-classical surface hopping approach. Classical trajectories starting from quantum initial…
A novel and universal interference structure is found in the photoelectron momentum distribution of atoms in intense infrared laser field. Theoretical analysis shows that this structure can be attributed to a new form of…