🤖 AI for Materials - f.k.dejene · Scour

OpenCSP: a deep learning framework for crystal structure prediction from ambient to high pressure

📐two dimensional materials Academic

Less-relevant results

Chromium chalcohalide Janus monolayer ferromagnets with perpendicular magnetic anisotropy and high Curie temperature

📐two dimensional materials Academic

Essential role of self-interaction correction in single-atom catalysis: From electronic structure to activity predictions

🔩2D Heterostructures

Reducing false positives in the search for solid-state battery coatings

📐two dimensional materials Academic

Robust AI-Driven Discovery of Electronic Metal Phosphide Semiconductors

⚡thermoelectrics Academic

Influence of multicenter bonds on anisotropy and auxeticity in ${\mathrm{Be}}_{2}\mathrm{C}, {\mathrm{Be}}_{5}{\mathrm{C}}_{2}$, and ${\mathrm{B}}_{4}{\mathrm{C...

📐two dimensional materials

Graphlet Histogram Representation Database of Inorganic Crystals

📐two dimensional materials Academic

Single atom iron promotes CS hydrogenation on interstellar grain analogues

🌀spintronics Academic

Correlation-driven phonon renormalisation and the equation of state of $\gamma$-cerium

🔭Dirac Materials Academic

Hybridized kagome bands and induced Ti magnetism in $R{\mathrm{Ti}}_{3}{\mathrm{Bi}}_{4}$ $(R=\mathrm{Nd}, \mathrm{Sm}, \mathrm{Gd})$ kagome metals studied usin...

🌀Topological Insulators

Spin-Polarized Electronic Structure and Chemical Bonding Data for 2,500+ Halide Double Perovskites

🔭Dirac Materials Academic

Cocktail effect and robust Berry curvature driven anomalous Hall conductivity in the entropy-stabilized Heusler alloy Co$_2$(Ti$_{0.25}$V$_{0.25}$Cr$_{0.25}$Fe$_{0.25}$)Al

⚡Valleytronics Academic

Local electronic structure and dynamics of hydrogen in $\text{CeO}_2$

🌀Topological Insulators Academic

Illumination through shading: boosting photoactivity of light-absorbing materials by optically inactive coatings

📐two dimensional materials Academic

Interfacial Coupling and Sparse Intercalation of 7-Atom-Wide Armchair Graphene Nanoribbons by N-Heterocyclic Carbene Monolayers

📐two dimensional materials Academic

UnReal-B : Real-Space DFT Solver for Matter in Extreme Magnetic Fields

🔗Proximity Effect Academic

Machine learning assisted molecular dynamics of charge-transfer mechanisms at Li/Ga-doped Li$_7$La$_3$Zr$_2$O$_{12}$ (LLZO) interfaces

🔩2D Heterostructures Academic

Sonochemically Boosted Hydrogen Evolution Activity of Janus TMD Monolayers

📐two dimensional materials Academic

Novel 2D Altermagnetic Vanadium Oxide with a Buckled Lieb Structure

⚡Valleytronics Academic

k-Means Clustering in Fingerprint-Based Configuration Selection for Fitting Interatomic Potentials

📐two dimensional materials Academic

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