Related papers: Molecular dynamics simulations of metal-electrolyt…
Tunneling of electrons through rotor-stator anthracene aldehyde molecular interfaces is studied with a combined ab initio and model approach. Molecular electronic structure calculated from first principles is utilized to model different…
Conducting Polymer Dendrites (CPD) are truly inspiring for unconventional electronics that shapes topological circuitries evolving upon an application. Driven by electrochemical processes, an electrochemical impedance rules signal…
The electrical properties of thin TiO2 films have recently been extensively exploited towards enabling a variety for metal-oxide electron devices: unipolar/bipolar semiconductor devices and/or memristors. In such efforts, investigations on…
Electrochemical phenomena in biology often unfold in confined geometries where micrometer- to millimeter-scale domains coexist with nanometer-scale interfacial diffuse charge layers. We analyze a model lipid membrane-electrolyte system…
Cancer is a complex disease that is characterized by uncontrolled growth and division of cells. It involves a complex interplay between genetic and environmental factors that lead to the initiation and progression of tumors. Recent advances…
Molecular dynamics refers to the computer simulation of a material at the atomic level. An open problem in numerical analysis is to explain the apparent reliability of molecular dynamics simulations. The difficulty is that individual…
Dielectric interfaces are crucial to the behavior of charged membranes, from graphene to synthetic and biological lipid bilayers. Understanding electrolyte behavior near these interfaces remains a challenge, especially in the case of rough…
Interatomic potentials approximate the potential energy of atoms as a function of their coordinates. Their main application is the effective simulation of many-atom systems. Here, we review empirical interatomic potentials designed to…
Along with recent progress in structural biology and genome biology, structural dynamics of molecular systems including nucleic acids has attracted attention in the context of gene regulation. Structure-function relationship is an important…
Transition metal complexes for photochemical applications often feature a high density of electron-vibrational states characterized by nonadiabatic and spin-orbit couplings. Overall, the dynamics after photoexcitation is shaped by rapid…
The inclusion of electronic polarization is of crucial importance in molecular simulations of systems containing charged moieties. When neglected, as often done in force field simulations, charge-charge interactions in solution may become…
Polymer electrolytes (PEs) are promising candidates for use in next-generation high-voltage batteries, as they possess advantageous elastic and electrochemical properties. However, PEs still suffer from low ionic conductivity and need to be…
Event-driven molecular dynamics simulations are carried out on two rigid body systems which differ in the symmetry of their molecular mass distributions. First, simulations of methane in which the molecules interact via discontinuous…
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…
Resistive switching devices emerged a huge amount of interest as promising candidates for non-volatile memories as well as artificial synapses due to their memristive behavior. The main physical and chemical phenomena which define their…
The effect of hydrodynamic interactions on the free-solution electrophoresis of polyelectrolytes is investigated with coarse-grained molecular dynamics simulations. By comparing the results to simulations with switched-off hydrodynamic…
Electronic coherences are key to understanding and controlling photo-induced molecular transformations. We identify a crucial quantum-mechanical feature of electron-nuclear correlation, the projected nuclear quantum momenta, essential to…
Epithelial-Mesenchymal Transition (EMT), and the corresponding reverse process, Mesenchymal-Epithelial Transition (MET), are dynamic and reversible cellular programs orchestrated by many changes at biochemical and morphological levels. A…
We map molecular dynamics simulations of fluid-fluid interfaces onto mesoscale continuum theories for partially miscible fluids. Unlike most previous work, we examine not only the interface order parameter and density profiles, but also the…
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…