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Nanotechnology
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December 6, 2024
Accurate computation of gas binding in the nanoscale porous organic cage CC3 via coupled cluster theory
Ka Un Lao
The 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 Lao
The Journal of Chemical Physics
|
December 16, 2024
Canonical coupled cluster binding benchmark for nanoscale noncovalent complexes at the hundred-atom scale
Ka Un Lao
The 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 potential
Ka Un Lao, Corentin Villot
Physical Chemistry Chemical Physics : PCCP
|
June 26, 2026
Accelerating geometry optimization <i>via</i> Grassmann-DIIS extrapolation
Zihui Song, Ka Un Lao
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 Potentials
Ka Un Lao, Danyang Wang
The Journal of Chemical Physics
|
May 8, 2024
Ab initio dispersion potentials based on physics-based functional forms with machine learning
Corentin Villot, Ka Un Lao
The Journal of Chemical Physics
|
March 8, 2023
Electronic structure theory on modeling short-range noncovalent interactions between amino acids
Corentin Villot, Ka Un Lao
Journal of Chemical Theory and Computation
|
December 9, 2021
Accelerating the Convergence of Self-Consistent Field Calculations Using the Many-Body Expansion
Francisco Ballesteros, Ka Un Lao
Physical Chemistry Chemical Physics : PCCP
|
January 18, 2024
Analysis of two overlapping fragmentation approaches in density matrix construction: GMBE-DM <i>vs.</i> ADMA
Francisco Ballesteros, Ka Un Lao
Page
of 7
Search research articles
Search
Showing results (1-10 of 63) with videos related to
Sort By:
Page
of 7
Nanotechnology
|
December 6, 2024
Accurate computation of gas binding in the nanoscale porous organic cage CC3 via coupled cluster theory
Ka Un Lao
The 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 Lao
The Journal of Chemical Physics
|
December 16, 2024
Canonical coupled cluster binding benchmark for nanoscale noncovalent complexes at the hundred-atom scale
Ka Un Lao
The 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 potential
Ka Un Lao, Corentin Villot
Physical Chemistry Chemical Physics : PCCP
|
June 26, 2026
Accelerating geometry optimization <i>via</i> Grassmann-DIIS extrapolation
Zihui Song, Ka Un Lao
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 Potentials
Ka Un Lao, Danyang Wang
The Journal of Chemical Physics
|
May 8, 2024
Ab initio dispersion potentials based on physics-based functional forms with machine learning
Corentin Villot, Ka Un Lao
The Journal of Chemical Physics
|
March 8, 2023
Electronic structure theory on modeling short-range noncovalent interactions between amino acids
Corentin Villot, Ka Un Lao
Journal of Chemical Theory and Computation
|
December 9, 2021
Accelerating the Convergence of Self-Consistent Field Calculations Using the Many-Body Expansion
Francisco Ballesteros, Ka Un Lao
Physical Chemistry Chemical Physics : PCCP
|
January 18, 2024
Analysis of two overlapping fragmentation approaches in density matrix construction: GMBE-DM <i>vs.</i> ADMA
Francisco Ballesteros, Ka Un Lao
Page
of 7