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28 Sep 2023
Articles

Colossal band gap response of single-layer phosphorene to strain predicted by quantum Monte Carlo








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22 Sep 2023
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Proximity-induced spin-orbit coupling in phosphorene on a WSe2 monolayer






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27 Sep 2023
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Tip-activated single-atom catalysis: CO oxidation on Au adatom on oxidized rutile TiO2 surface











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13 Sep 2023
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Heat flux for semilocal machine-learning potentials






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02 Sep 2023
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Ultra-fast interpretable machine-learning potentials




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07 May 2023
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TREXIO: A file format and library for quantum chemistry

ARXIV
















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18 Jan 2023
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Quantum phase diagram of high-pressure hydrogen

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03 Nov 2022
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Density Matrix Renormalization Group for Transcorrelated Hamiltonians: Ground and Excited States in ab initio Systems

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17 Oct 2022
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High-pressure II-III phase transition in solid hydrogen: Insights from state-of-the-art ab initio calculations

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14 Jul 2021
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Density Functional Geometries and Zero-Point Energies in Ab Initio Thermochemical Treatments of Compounds with First-Row Atoms (H, C, N, O, F)



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