Related papers: Optimizing compositional and atomic-level informat…
Atomic dark matter is a simple but highly theoretically motivated possibility for an interacting dark sector that could constitute some or all of dark matter. We perform a comprehensive study of precision cosmological observables on minimal…
The applications of machine learning techniques to chemistry and materials science become more numerous by the day. The main challenge is to devise representations of atomic systems that are at the same time complete and concise, so as to…
X-ray linear dichroism has been pivotal for probing electronic anisotropies, but its inherent limited spatial resolution precludes atomic-scale investigations of orbital polarization. Here we introduce a versatile electron linear dichroism…
Quantifying formidable multiple coupling effects involved in Surface-enhanced Raman scattering (SERS) is a prerequisite for accurate design of SERS probes with superior detection limit and uniformity which are the targets for trace…
This study compares cross-sectional scanning tunnelling microscopy (XSTM) and atom probe tomography (APT). We use epitaxially grown self-assembled InAs quantum dots (QDs) in GaAs as an exemplary material with which to compare these two…
The answers to many unsolved problems lie in the intractable chemical space of molecules and materials. Machine learning techniques are rapidly growing in popularity as a way to compress and explore chemical space efficiently. One of the…
Molecular pretrained representations (MPR) has emerged as a powerful approach for addressing the challenge of limited supervised data in applications such as drug discovery and material design. While early MPR methods relied on 1D sequences…
Tip functionalization in AFM allows imaging organic nano-structures with sub-molecular resolution. Here, recent progress by using atomically defined copper-oxide tips is discussed. With their outstanding rigidity and elemental selectivity…
Nuclear magnetic resonance (NMR) experiments can reveal local properties in materials, but are often limited by the low signal-to-noise ratio. Spin squeezed states have an improved resolution below the Heisenberg limit in one of the spin…
Exploration of structure-property relationships as a function of dopant concentration is commonly based on mean field theories for solid solutions. However, such theories that work well for semiconductors tend to fail in materials with…
This chapter introduces the use of X-ray absorption spectroscopy (XAS) in studying the local electronic and atomic structure of high-entropy materials. The element selectivity of XAS makes it particularly suitable to address the challenges…
Amorphous solids such as glass are ubiquitous in our daily life and have found broad applications ranging from window glass and solar cells to telecommunications and transformer cores. However, due to the lack of long-range order, the…
Suspended specimens of 2D crystals and their heterostructures are required for a range of studies including transmission electron microscopy (TEM), optical transmission experiments and nanomechanical testing. However, investigating the…
We report on the precise measurement of the atomic mass of a single proton with a purpose-built Penning-trap system. With a precision of 32 parts-per-trillion our result not only improves on the current CODATA literature value by a factor…
Magneto-optical traps are central to atomic and molecular quantum technologies and precision tests of fundamental physics, where both sensitivity and bandwidth scale strongly with atom number and loading rate. We demonstrate that employing…
Atomically Precise Manufacturing (APM) refers to the assembly of materials with atomic precision, representing a highly advanced technology with significant potential. However, the development of APM remains in its early stages, with…
Site-specific atom probe tomography (APT) from aluminum alloys has been limited by sample preparation issues. Indeed, Ga, which is conventionally used in focused-ion beam (FIB) preparations, has a high affinity for Al grain boundaries and…
Structure and function in nanoscale atomistic assemblies are tightly coupled, and every atom with its specific position and even every electron will have a decisive effect on the electronic structure, and hence, on the molecular properties.…
Pt-based electrocatalysts are the primary choice for fuel cells due to their superior oxygen reduction reaction (ORR) activity. To enhance ORR performance and durability, extensive studies have investigated transition metal alloying,…
Various methods going beyond density-functional theory (DFT), such as DFT+U, hybrid functionals, meta-GGAs, GW, and DFT-embedded dynamical mean field theory (eDMFT), have been developed to describe the electronic structure of correlated…