相关论文: DDEC6: A Method for Computing Even-Tempered Net At…

The properties of bulk nanostructured materials are often controlled by atomic scale features like segregation along defects or composition gradients. Here we discuss about the complimentary use of TEM and APT to obtain a full description…

The atomic lensing model has been proposed as a promising method facilitating atom-counting in heterogeneous nanocrystals [KHW van den Bos et. al, Phys. Rev. Lett. 116 (2016) 246101] Here, image simulations will validate the model, which…

We carried out detailed high-precision study of Ag-like Nd$^{13+}$, Sm$^{15+}$ and In-like Ce$^{9+}$, Pr$^{10+}$, Nd$^{11+}$, Sm$^{13+}$, Eu$^{14+}$ highly-charged ions. These ions were identified to be of particular interest to the…

A comparative study of fracture in Al is carried out by using quantum mechanical and empirical atomistic description of atomic interaction at crack tip. The former is accomplished with the density functional theory (DFT) based…

First principles based exploration of chemical space deepens our understanding of chemistry, and might help with the design of new materials or experiments. Due to the computational cost of quantum chemistry methods and the immens number of…

In the semiconductor industry, integrated circuit (IC) processes play a vital role, as the rising complexity and market expectations necessitate improvements in yield. Identifying IC defects and assigning IC testing tasks to the right…

Electrochemical interfaces are of fundamental importance in electrocatalysis, batteries, and metal corrosion. Finite-field methods are one of most reliable approaches for modeling electrochemical interfaces in complete cells under realistic…

In recent years, interest in quantum computing has increased due to technological advances in quantum hardware and algorithms. Despite the promises of quantum advantage, the applicability of quantum devices has been limited to few qubits on…

A truly isolated atom always has an integer number of electrons. If placed in contact with a far-away metallic reservoir, a {\em range} of metallic chemical potentials $\mu$ will lead to an identical number of electrons, $N$, on the atom.…

In its most general form, the atom chip is a device in which neutral or charged particles are positioned in an isolating environment such as vacuum (or even a carbon solid state lattice) near the chip surface. The chip may then be used to…

The fundamental organizing principle resulting in the periodic table is the nuclear charge. Arranging the chemical elements in an increasing atomic number order, a symmetry pattern known as the Periodic Table is detectable. The correlation…

This work presents a combined experimental and theoretical investigation of the nuclear reaction $^{6}$Li + $^{12}$C at a laboratory energy of 68 MeV. The reaction products are identified via the standard $\Delta$E-E technique. Angular…

For the calculation of complex neutral/ionized gas phase chemical equilibria, we present a semi-analytical versatile and efficient computer program, called FastChem. The applied method is based on the solution of a system of coupled…

Transformer-based autoregressive models offer an efficient alternative to diffusion- and flow-matching-based approaches for generating 3D molecules. One challenge remains: standard transformer architectures require a sequential ordering of…

One of the great challenges of modern science is to faithfully model, and understand, matter at a wide range of scales. Starting with atoms, the vastness of the space of possible configurations poses a formidable challenge to any simulation…

We introduce DeepDFT, a deep learning model for predicting the electronic charge density around atoms, the fundamental variable in electronic structure simulations from which all ground state properties can be calculated. The model is…

We present a cluster-based density-functional approach to model charge transport through molecular and atomic contacts. The electronic structure of the contacts is determined in the framework of density functional theory, and the parameters…

A novel atomistic-continuum method (ACM) based on finite element method (FEM) is proposed to numerically simulate the nano-scaled Poisson's ratio and Young's modulus effect of Lithium (Li) body-centered cubic (BCC) structure. The potential…

Interatomic potentials which accurately describe long-range electrostatics require atom-centred charges. One such method to determine these atom-centred charges from density functional theory (DFT) calculations is the density-derived atomic…

Many molecular species can presumably still be observed in space if they are adequately characterized chemically. In this paper, we suggest that this could be the case of the neutral (C$_4$N$^0$) and anion (C$_4$N$^-$) cyanopropynylidene…