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Physical Chemistry Chemical Physics : PCCP|June 26, 2026
Accelerating geometry optimization via Grassmann-DIIS extrapolationZihui Song, Ka Un LaoNanotechnology|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 LaoChemphyschem : 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 WangThe 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|March 8, 2023
Electronic structure theory on modeling short-range noncovalent interactions between amino acidsCorentin Villot, Ka Un LaoJournal of Chemical Theory and Computation|December 9, 2021
Accelerating the Convergence of Self-Consistent Field Calculations Using the Many-Body ExpansionFrancisco Ballesteros, Ka Un LaoPhysical Chemistry Chemical Physics : PCCP|January 18, 2024
Analysis of two overlapping fragmentation approaches in density matrix construction: GMBE-DM vs. ADMAFrancisco Ballesteros, Ka Un LaoPageof 8