材料科学
One-dimensional nuclear magnetic resonance (NMR) spectroscopy is essential for molecular structure elucidation in organic synthesis, drug discovery, natural product characterization, and metabolomics, yet its interpretation remains heavily…
Solid-state electrolytes (SSEs) are attractive for next-generation lithium-ion batteries due to improved safety and stability but their low room-temperature ionic conductivity hinders practical application. Experimental synthesis and…
Electrochemical systems are important for a sustainable and defossilized energy system of the future. While accurate and precise, the corresponding electrochemical measurements, in which many reactions may occur simultaneously, often do not…
Precise modeling and understanding of heat transport in the superionic phase are of great interest. Although simulations combining Green-Kubo (GK) molecular dynamics with machine-learned potentials (MLPs) stand as a promising approach,…
Predicting the evolving microstructure of hydrating cement is essential for understanding and modeling its mechanical property development. Physics-based continuum approaches offer a rigorous framework for capturing the thermodynamics of…
Van der Waals (vdW) materials provide a platform to study and control the physical properties of low-dimensional materials. While strategies developed for two-dimensional (2D) crystals are not directly transferable to one-dimensional (1D)…
Advances in generative artificial intelligence are transforming how metal-organic frameworks (MOFs) are designed and discovered. This Perspective introduces the shift from laborious enumeration of MOF candidates to generative approaches…
An important nonlinear effect in magnonics is the 3-magnon splitting where a high frequency magnon splits into two magnons of lower frequencies. Here, we study the 3-magnon splitting in spin wave conduits made from synthetic…
We report an investigation of the bulk and surface acoustic phonons in gallium oxide ultra-wide bandgap single crystals along various crystallographic directions using Brillouin-Mandelstam spectroscopy. Pronounced anisotropy in the acoustic…
Density functional theory (DFT) calculations determine the relaxed atomic positions and lattice parameters that minimize the formation energy of a structure. We present an equivariant graph neural network (EGNN) model to predict the outcome…
Resonances between excitonic transitions and nuclear coordinates have been shown to drive a variety of excited-state dynamical phenomena in molecular systems. Here, we report mixed quantum--classical simulations showing similar resonances…
Adsorption breakthrough modeling often requires complex software environments and scripting, limiting accessibility for many practitioners. We present AIM, a MATLAB-based graphical user interface (GUI) application that streamlines fixed-bed…
Understanding the pressure-dependent dielectric properties of water is crucial for a wide range of scientific and practical applications. In this study, we employ a deep neural network trained on density functional theory data to…
Pressure-solution is a chemo-mechanical process, involving dissolution at grain/asperity contacts and precipitation away from them. It induces a compaction in time of rocks and sediments. The present study investigates numerically the…
The discovery of chiral helical magnetism (CHM) in Cr$_{1/3}$NbS$_2$ and the stabilization of a chiral soliton lattice (CSL) has attracted considerable interest in view of their potential technological applications. However, there is an…
The discovery of magnetic materials with high operating temperature ranges and optimized performance is essential for advanced applications. Current data-driven approaches are limited by the lack of accurate, comprehensive, and feature-rich…
We report the results of the study of the acoustic and optical phonons in Si-doped AlN thin films grown by metalorganic chemical vapor deposition on sapphire substrates. The Brillouin - Mandelstam and Raman light scattering spectroscopies…
Chemical short-range order (SRO) refers to preference or avoidance between neighboring atomic species, which significantly impacts the properties of advanced alloys. However, quantifying and further controlling SRO remains a major…
Silicon carbide (SiC) is the leading wide-bandgap semiconductor material, providing mature doping and device fabrication. Additionally, SiC hosts a multitude of optically active point defects (color centers) and is relevant for many…
Dirac semimetals (DSMs), characterized by linear dispersion relations in their electronic band structure, have gained prominence due to their unique topological features and potential applications in electronic devices. Through systematic…