相关论文: DDEC6: A Method for Computing Even-Tempered Net At…
Within first-principles density functional theory (DFT) frameworks, accurate but fast prediction of electronic structures of nanoparticles (NPs) remains challenging. Herein, we propose a machine-learning architecture to rapidly but…
Charged particle tracking has played a key role in the development of particle physics, particularly for understanding phenomena involving short-lived particles precisely. As a platform for high-resolution charged particle tracking, an…
Semiconductor nanocrystals (NCs) experience stress and charge transfer by embedding materials or ligands and impurity atoms. In return, the environment of NCs experiences a NC stress response which may lead to matrix deformation and…
With the rapid development of deep learning, recent research on intelligent and interactive mobile applications (e.g., health monitoring, speech recognition) has attracted extensive attention. And these applications necessitate the mobile…
Modeling liquid crystal elastomers (LCEs) at the molecular level is crucial for the predictable design of energy-conversion and stimuli-responsive materials. Here, we develop a self-consistent field theory for LCEs which captures the…
Understanding charging mechanisms and charge retention dynamics of nanocrystal memory devices is important in optimization of device design. Capacitance spectroscopy on PECVD grown germanium nanocrystals embedded in a silicon oxide matrix…
Quantitative analysis of microstructural features on the nanoscale, including precipitates, local chemical orderings (LCOs) or structural defects (e.g. stacking faults) plays a pivotal role in understanding the mechanical and physical…
There has been a recent surge of interest in understanding charge transport at atomic scales. The motivations are myriad, including understanding the conductance properties of peptides measured experimentally. In this study, we propose a…
The measurement for charge distributions of fragments in 252Cf has been performed by using a unique style of detector setup consisting of a typical grid ionization chamber and a dE-E particle telescope. We found that the fragment mass…
In radiation damage cascade displacement spikes ions and electrons can reach very high temperatures and be out of thermal equilibrium. Correct modelling of cascades with molecular dynamics should allow for the non-adiabatic exchange of…
While liquid crystals (LCs) have been extensively studied, obtaining a comprehensive nanoscale picture of their molecular organization remains challenging, as conventional techniques face an intrinsic trade-off between spatial and chemical…
CT images have been used to generate radiation therapy treatment plans for more than two decades. Dual-energy CT (DECT) has shown high accuracy in estimating electronic density or proton stopping-power maps used in treatment planning.…
The distribution of electric charge in atomic nuclei is fundamental to our understanding of the complex nuclear dynamics and a quintessential observable to validate nuclear structure models. We explore a novel approach that combines…
Accurate modeling in the warm dense matter regime is a persistent challenge with the most detailed models such as quantum molecular dynamics and path integral Monte Carlo being immensely computationally expensive. Density functional theory…
Non-fullerene acceptors (NFA), such as Y6, have significantly improved the efficiency of organic photovoltaic devices (OPVs). However, the fundamental processes behind the high efficiencies of NFA devices have remained incompletely…
In addition to being the core quantity in density functional theory, the charge density can be used in many tertiary analyses in materials sciences from bonding to assigning charge to specific atoms. The charge density is data-rich since it…
The pair-coupled-cluster doubles (pCCD) method has emerged as a viable approach for quantum-chemical studies of strongly correlated systems. Despite its lower formal scaling (O(N$^4$)) compared to other versions of coupled cluster (CC)…
The prediction of the atomistic structure and properties of crystals including defects based on ab-initio accurate simulations is essential for unraveling the nano-scale mechanisms that control the micromechanical and macroscopic behaviour…
We investigate the role of hydrogen collisions in NLTE spectral line synthesis, and introduce a new general empirical recipe to determine inelastic charge transfer (CT) and bound-bound hydrogen collisional rates. This recipe is based on…
A new statistical method for systematizing the nuclei fission fragments, investigation of their mass and charge spectra and neutron fission parameters has been suggested. In proposed method, the mass and charge yields of nucleons are…