相关论文: Investigating charge transfer dynamics at the nano…
Although the dynamics of charge transfer (CT) processes can be probed with ultimate lifetime resolution, the helplessness to control CT at the nanoscale constitutes one of the most important road-blocks to revealing some of its deep…
My thesis mostly focusses on the systems of porphyrin molecules adsorbed on single-crystalline metallic surfaces. Cyclic tetrapyrrole porphyrins play key roles in many important chemical and biological processes, such as oxygen transport in…
Despite the great promise of carbon nanotube field effect transistors (CNT FETs) for applications in chemical and biochemical detection, a quantitative understanding of sensor responses is lacking. To explore the role of electrostatics in…
Intermolecular charge transfer reactions are key processes in physical chemistry. The electron-transfer rates depend on a few system's parameters, such as temperature, electromagnetic field, distance between adsorbates and, especially, the…
The nuclear tunneling crossover temperature ($T_c$) of hydrogen transfer reactions in supported molecular-switch architectures can lie close to room temperature. This calls for the inclusion of nuclear quantum effects (NQE) in the…
Quantum interference in nano-electronic devices could lead to reduced-energy computing and efficient thermoelectric energy harvesting. When devices are shrunk down to the molecular level it is still unclear to what extent electron…
Ion transport through charged nanopores is commonly interpreted in terms of electrical double layer structure, leading to the expectation of cation-selective conduction in negatively charged pores. This picture can break down for…
Many applications of molecular layers deposited on metal surfaces, ranging from single-atom catalysis to on-surface magnetochemistry and biosensing, rely on the use of thermal cycles to regenerate the pristine properties of the system.…
Transverse densities describe the spatial distribution of electromagnetic current in the nucleon at fixed light-front time. At peripheral distances b = O(M_pi^{-1}) the densities are governed by chiral dynamics and can be calculated…
Computational methods are fast becoming an integral part of nanoelectronics design process. With increasing computational power, electron transport simulation methods such as Non-equilibrium Greens function (NEGF) methods now hold promise…
Understanding the movement of charge within organic semiconducting films is crucial for applications in photo-voltaics and flexible electronics. We study the sensitivity of the electrical conductance of a silicon nanowire to changes of…
Ultrafast charge transfer (CT) processes redistribute electronic charge within and between molecular units and play a central role in many physical, chemical, and biological phenomena. However, the microscopic pathways of multiple CT…
A single-walled carbon nanotube presents a seamless cylindrical graphene surface and is thus an ideal adsorption substrate for investigating the physics of atoms and molecules in two dimensions and approaching the one-dimensional limit.…
Charge transfer plays a crucial role in many processes of interest in physics, chemistry, and bio-chemistry. In many applications the size of the systems involved calls for time-dependent density functional theory (TDDFT) to be used in…
In situ NMR spectroscopy is a powerful technique to investigate charge storage mechanisms in carbon-based supercapacitors thanks to its ability to distinguish ionic and molecular species adsorbed in the porous electrodes from those in the…
Recent studies of multi-nucleon transfer in heavy ion collisions have employed both macroscopic and microscopic models. Although macroscopic approaches offer useful insights, microscopic analyses of high-precision experimental data provide…
Thermo-osmosis refers to fluid migration due to temperature gradient. The mechanistic understanding of thermo-osmosis in charged nano-porous media is still incomplete, while it is important for several environmental and energy applications,…
On-demand control of molecular actions is essential for realizing single-molecule functional devices. Such a control can be achieved by manipulating interactions between individual molecules and their nanoscale environment. In this study,…
With the increasing energy crisis and the prevalent concept of green sustainability, quantum dot materials have become a hot spot in the academic and industrial fields of chemistry. Due to unique, tailor-made photovoltaic properties based…
We study the nucleon-nucleon interaction in a chiral constituent quark model by using the resonating group method, convenient for treating the interaction between composite particles. The calculated phase shifts for the 3S1 and 1S0 channels…