FHI-aims. All-electron electronic structure theory with numeric atom-centered orbitals.

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Web-based molecule sketcher. Contribute to epam/ketcher development by creating an account on GitHub.

In lacunary apatite structure-type Pb4Na(PO4)3, residual density attributable to the deformed 6s2 electron cloud is found in the vicinity of A2-site Pb2+ on regular A2 triangle normal to c. Systematic...

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Skala 1.1, the updated deep-learning exchange-correlation functional from Microsoft Research, provides greater accuracy, expanded accessibility across the computational chemistry ecosystem, and a livi...

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We present a large-scale parallel implementation of fully relativistic density functional theory (DFT) for both molecules and periodic solids, using the quasi-four-component (Q4C) method and numeric a...