Materials Literature
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Bulk materials, as opposed to nanomaterials, require molecular dynamics (MD) simulations on a large spatial scale (~10^9 atoms or more) to adequately capture their atomic-scale physical properties. Previously, the introduction of machine-learning interatomic potentials (MLIPs) has extended MD to this scale, but even s…
Pnictogen chalcohalide (MChX; M=Bi,Sb; Ch=S,Se; X=I,Br) solid solutions combine earth-abundant constituents, tunable band gaps ($1.2$-$2.1$ eV), and strong optical absorption, making them attractive for solar energy conversion. Yet their vast compositional space has so far prevented a systematic assessment of how band…
The optical response of magnetic materials is conventionally classified through magnetic space groups (MSGs), where spin and lattice are locked by the relativistic spin-orbit interaction. However, most optical observables are governed primarily by nonrelativistic physics, and thus a purely MSG-based description can ov…
Supplementary Material 1
We study resonance prediction in dispersive media, formulated as nonlinear spectral problems for volume integral operators. The main idea is to use asymptotic analysis not only as a baseline approximation, but also as a guide for constructing predictive correction models. We learn the residual between asymptotic and r…
Atomistic descriptions of hydrogen diffusion and trapping at defects are essential for understanding hydrogen embrittlement. As the lightest solute in metals, hydrogen exhibits nuclear quantum effects that alter these processes even at room temperature. Explicit treatment of such effects is computationally demanding,…
Large language models produce outputs presented as discoveries - new proofs, conjectures, or molecules. Whether such an output that appears creative is truly original and effective is hard to establish: open-ended outputs require subjective judgment, the output may replicate something seen in training, or the task may…
Let Phi be an irreducible reduced crystallographic root system of rank r at least 2, let N = |Phi^+| be the number of positive roots, and let h be its Coxeter number. For the normalized Witten zeta function xi_Phi, we determine the first distinct pole below the leading pole 2/h. It is located at q_2(Phi) = (r-1)/(N-1)…
Gadolinium nanoparticles (GdNPs) have been studied extensively due to their lower toxicity and better magnetic resonance imaging (MRI) detection capabilities than Gd‐chelates. Their surfaces are conveniently modified with several molecules to enhance their accumulation in the cancer of interest, thereby enabling more…
The predictive simulation of molecules and materials has had a broad and significant impact. It nevertheless remains constrained by the cost of accurately treating electronic correlation, excited states, and complex energy landscapes. Quantum computing offers a fundamentally different computational paradigm in which q…
Abstract Carrier polarity is a fundamental parameter that defines the electronic functionality of semiconductors. In multielement chalcogenides grown far from equilibrium, the deposited phase can deviate substantially from the nominal source material, providing an alternative route for polarity selection beyond conven…
Weak-beam imaging in dark-field X-ray microscopy (DFXM) can resolve individual dislocations in bulk crystals, but assigning Burgers vectors from the resulting contrast typically requires manual comparison with forward simulations. Here, we train a physics-informed convolutional neural network (CNN) on geometrical opti…
Single-molecule surface-enhanced Raman spectroscopy (SM-SERS) captures dynamic molecular behavior with ultrahigh sensitivity, but its biopolymer analysis is hindered by strong spectral heterogeneity, transient hotspot sampling, and background interference. Here, we develop a physics-aligned deep learning framework int…
Time- and angle-resolved photoemission spectroscopy provides direct access to pump-induced changes in the electronic structure of correlated materials, but its theoretical description generally requires computationally demanding two-time non-equilibrium calculations. We introduce an instantaneous approximation for pum…
Free energy barriers for electrochemical reactions at solvated interfaces remain challenging to compute because they require extensive sampling of dynamic solvent and proton configurations beyond the reach of conventional ab initio molecular dynamics. Here, we show that a meta-GGA-trained, equivariant machine learned…
Designing electrolyte molecules for lithium batteries requires balancing electronic stability with appropriate Li+ solvation, yet the structural basis remains unclear across chemically diverse molecules. High-throughput screening expands the searchable space, but ranked candidates alone do not reveal recurring motifs…
Decoupling heat and charge transport is a key challenge in thermoelectrics. Here, we identify a route to spatially separate phonon and carrier transport in quasi-one-dimensional materials through high-throughput screening of the Materials Project database. Representative Sn$_2$S$_3$ and SbTeI exhibit a strong-intracha…
Mechanical properties and dynamical mechanical analysis were performed on compact Spark Plasma Sinter samples. It has been observed that the sample with less porosity reflects the behavior of superelasticity response. Other samples show failure during first cycles that may be due to porosity. Compaction of metallic po…
A novel organic single crystal of L-cysteine sodium formate (LCSF) was successfully grown by the solution growth technique. Single-crystal X-ray diffraction confirmed its triclinic crystal structure, while FTIR and EDAX analyses verified the functional groups and elemental composition. SEM images revealed well-develop…
We report natural graphite-based multigraphene materials with thermal conductivity enhanced by 20% compared to our previously reported results. The influence of density on the thermal conductivity of these materials was examined. Increasing the density from 1.0 to 1.8 g cm−3 leads to a more than twofold enhancement in…