Related papers: Structure-Dynamics Relation in Physically-Plausibl…
A correlation is established between the molecular structure and charge mobility of discotic mesophases of hexabenzocoronene derivatives by combining electronic structure calculations, Molecular Dynamics, and kinetic Monte Carlo…
We study geometric energy transport in a slowly driven single-level quantum dot weakly coupled to electronic contacts and with strong onsite interaction, which can be either repulsive or attractive. Exploiting a recently discovered…
A master equation, derived from the non-Markovian quantum state diffusion (NMQSD), is used to calculate excitation energy transfer in the photosynthetic Fenna-Matthews-Olson (FMO) pigment-protein complex at various temperatures. This…
The Fenna-Matthews-Olson (FMO) complex - a pigment protein complex involved in photosynthesis in green sulfur bacteria - is remarkably efficient in transferring excitation energy from light harvesting antenna molecules to a reaction center.…
Optimizing energy and charge transport is key in design and implementation of efficient two-dimensional (2D) conductive metal-organic frameworks (MOFs) for practical applications. In this work, for the first time, we investigate the role of…
We study a tight binding model including both on site disorder and coupling of the electrons to randomly oriented magnetic moments. The transport properties are calculated via the Kubo-Greenwood scheme, using the exact eigenstates of the…
Based on the results of first-principles calculations we demonstrate that significant distortion of graphene sheets caused by adsorption of fluorine atoms leads to the formation of metastable patterns for which the next step of fluorination…
In order to optimize a self-assembly reaction, it is essential to understand the factors that govern its pathway. Here, we examine the influence of nucleation pathways in a model system for addressable, multicomponent self-assembly based on…
We consider an inhomogeneous strongly correlated system where external disorder divides it into mesoscopic cells.Strong inter-particle repulsion suppresses the quantum tunneling between cells and open a wide temperature range for incoherent…
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…
We present a computational microscopy analysis (targeted molecular dynamics simulations) of the structure and performance of conductive metal organic framework (MOF) electrodes in supercapacitors with room temperature ionic liquids. The…
Recent ultrafast optical experiments show that excitons in large biological light-harvesting complexes are coupled to molecular vibration modes. These high-frequency vibrations will not only affect the optical response, but also drive the…
We consider Kondo impurity systems with multiple local orbitals, such as rare earth ions in a metallic host or multi--level quantum dots coupled to metallic leads. It is shown that the multiplet structure of the local orbitals leads to…
The cell nucleus houses the chromosomes, which are linked to a soft shell of lamin filaments. Experiments indicate that correlated chromosome dynamics and nuclear shape fluctuations arise from motor activity. To identify the physical…
The architecture of the eukaryotic genome is characterized by a high degree of spatial organization. Chromosomes occupy preferred territories correlated to their state of activity and, yet, displace their genes to interact with remote sites…
Molecular motion through pores plays a crucial role in various natural and industrial processes. One of the most fascinating features of biological channel-facilitated transport is a stochastic gating process, when the channels dynamically…
Sodium-ion batteries are a cost-effective and sustainable alternative to lithium-ion systems for large-scale energy storage. Hard carbon (HC) anodes, composed of disordered graphitic and amorphous domains, offer high capacity but exhibit…
The propulsion of active particles by self-diffusiophoresis is driven by asymmetric catalytic reactions on the particle surface that generate a mechanochemical coupling between the fluid velocity and the concentration fields of fuel and…
Nuclear magnetic resonance (NMR) has been widely used in the graphene oxide (GO) structure study. However, the detailed relationship between its spectroscopic features and the GO structural configuration has remained elusive. Based on first…
Excitation transfer through interacting systems plays an important role in many areas of physics, chemistry, and biology. The uncontrollable interaction of the transmission network with a noisy environment is usually assumed to deteriorate…