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The Journal of Chemical Physics|March 8, 2023
Electronic structure theory on modeling short-range noncovalent interactions between amino acidsCorentin Villot, Ka Un LaoThe Journal of Chemical Physics|May 8, 2024
Ab initio dispersion potentials based on physics-based functional forms with machine learningCorentin Villot, Ka Un LaoThe Journal of Chemical Physics|May 9, 2024
Improving second-order Møller-Plesset perturbation theory for noncovalent interactions with the machine learning-corrected ab initio dispersion potentialKa Un Lao, Corentin VillotThe Journal of Chemical Physics|July 24, 2023
Accurate prediction of global-density-dependent range-separation parameters based on machine learningCorentin Villot, Tong Huang, Ka Un LaoThe Journal of Physical Chemistry. A|June 29, 2022
Coupled Cluster Benchmarking of Large Noncovalent Complexes in L7 and S12L as Well as the C60 Dimer, DNA-Ellipticine, and HIV-IndinavirCorentin Villot, Francisco Ballesteros, Danyang Wang, et al.Nanotechnology|December 6, 2024
Accurate computation of gas binding in the nanoscale porous organic cage CC3 via coupled cluster theoryKa Un LaoThe Journal of Physical Chemistry. A|May 23, 2026
Benchmarking Nanoscale Noncovalent Complexes at the Two-Hundred-Atom Scale with Converged Local CCSD(T)Ka Un LaoThe Journal of Chemical Physics|December 16, 2024
Canonical coupled cluster binding benchmark for nanoscale noncovalent complexes at the hundred-atom scaleKa Un LaoNanoscale|December 17, 2024
Solid-state synthesis of Si1-Ge nanoalloys with composition-tunable energy gaps and visible to near infrared optical propertiesGriffin C Spence, David S Pate, Corentin Villot, et al.Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|August 4, 2025
Accurate and Rapid Ranking of Protein-Ligand Binding Affinities Using Density Matrix Fragmentation and Physics-Informed Machine Learning Dispersion PotentialsKa Un Lao, Danyang WangPageof 7