相关论文: Rate-potential decoupling: a biophysical perspecti…
We apply first principles computational techniques to analyze the two-electron, multi-step, electrochemical reduction of CO2 to CO in water using cobalt porphyrin as a catalyst. Density Functional Theory calculations with hybrid functionals…
Reinforcement learning is a proven technique for an agent to learn a task. However, when learning a task using reinforcement learning, the agent cannot distinguish the characteristics of the environment from those of the task. This makes it…
A minimal model for coherent transport through a donor/acceptor molecular junction is presented. The two donor and acceptor sites are described by single levels energetically separated by an intramolecular tunnel barrier. In the limit of…
Arguments are presented that the reaction products of central high energy nuclear collisions up to collider energies can rigorously be interpreted in terms of a continuous decoupling mechanism based on continuous equations of motion. The…
The differential capacitance comprises the most relevant thermodynamic information about an electrochemical system. Classical approaches to describe electrochemical capacitance have difficulties to combine the treatment of the ionic…
Numerous aqueous systems host elements in multiple redox states, with wide ranging implications such as their influence on the formation/dissolution of minerals, water toxicity, and nutrient cycling. To uncover governing mechanisms and…
A protocell model consisting of mutually catalyzing molecules is studied in order to investigate how chemical compositions are transferred recursively through cell divisions under replication errors. Depending on the path rate, the numbers…
Understanding the relationship between the structure of light-harvesting systems and their excitation energy transfer properties is of fundamental importance in many applications including the development of next generation photovoltaics.…
Selective energy transport throughout a quantum network connected to more than one reaction center can play an important role in many natural and technological considerations in photo-systems. In this work, we propose a method in which an…
While the accurate description of redox reactions remains a challenge for first-principles calculations, it has been shown that extended Hubbard functionals (DFT+U+V) can provide a reliable approach, mitigating self-interaction errors, in…
The influence of an intramolecular proton transfer reaction on the conductance of a molecular junction is investigated employing a generic model, which includes the effects of the electric field of the gate and leads electrodes and the…
We are concerned with catalyst-assisted probabilistic entanglement transformations. A necessary and sufficient condition is presented under which there exist partial catalysts that can increase the maximal transforming probability of a…
Single-enzyme catalysis offers a promising approach for unravelling the dynamic behaviour of individual enzymes as they undergo a reaction, revealing the complex heterogeneity that is lost in the averaged ensembles. Here we demonstrate…
We theoretically demonstrate that electromagnetic energy can be obtained by direct, lossless, conversion from gravitational and kinetic energies. For this purpose we discuss the properties of an electromechanical system which consists of a…
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…
Conducting polymer dendrite (CPD) morphogenesis is an electrochemical process that unlocks the potential to implement in materio evolving intelligence in electrical systems: As an electronic device experiences transient voltages in an…
We theoretically model the electronic dynamics of a coupled quantum dot pair in a static electric field. We then investigate the possibility of polarization-entangled photon emission from the radiative cascade of the molecular biexciton…
Electrons move along potential or thermal gradients. In the presence of a global gradient, applied e.g. to the two terminals of a conductor, this induces electric charge and heat currents. They can also flow between two equilibrated…
The transport properties of a conduction junction model characterized by two mutually coupled channels that strongly differ in their couplings to the leads are investigated. Models of this type describe molecular redox junctions (where a…
We examine, using mixed classical-quantum electron-ion dynamics, electron transfer in a donor-acceptor-like molecular junction system based on polyacetylene. We identify two qualitatively-different transfer regimes: hopping and tunnelling.…