A team at Monash University has recorded, for the first time, the atom-by-atom rearrangements that occur when data is written ...

Researchers at UNIST, in collaboration with the Pohang Accelerator Laboratory (PAL) and KAIST, have introduced a novel ...

Abstract Anionic redox in lithium-rich layered oxides (LRLOs) offers a breakthrough to higher energy density but is limited by voltage hysteresis ...

A breakthrough deterministic physics kernel delivers molecular, materials, and reaction screening across three ...

Deep-Learning Paradigm Achieves Global Precision in Nuclear Charge Density PredictionsThe charge density distribution of an ...

Researchers at China University of Petroleum (East China) present a comprehensive AI-driven strategy that enhances the efficiency and reliability of materials research across semiconductors, ...

Orbital-free density functional theory (OFDFT) is a quantum chemistry formulation that has a lower cost scaling than the prevailing Kohn–Sham DFT, which is increasingly desired for contemporary ...

In this contribution we investigate how far multicomponent density functional theory (DFT) results can be improved by the admixture of Møller–Plesset (MP) perturbation theory electron–proton ...

The global functional food and beverage market is now worth a colossal $364bn (€317bn), and growing fast, with market analysts, Fortune Business Insights, putting its current CAGR at over 10%. If this ...

This repository contains the code and data for the paper Many-body perturbation theory vs. density functional theory: a systematic benchmark for band gaps of solids, published in npj Computational ...

We are excited to share our first big milestone in solving a grand challenge that has hampered the predictive power of computational chemistry, biochemistry, and materials science for decades. By ...