Jiali L. Gao

Pokfulam Road
Hong Kong, HCW, Hong Kong Special Administrative Region

Last Updated: 09/26/2026

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Found 117 publications

Good Practices for Simulation Studies Published in The Journal of Physical Chemistry B.

Good Practices for Simulation Studies Published in The Journal of Physical Chemistry B.

Journal: The journal of physical chemistry. B

Published: June 18, 2026

Local Spectral Formulation of the One-Determines-All (ODA) Principle for Multistate Density Functionals.

Local Spectral Formulation of the One-Determines-All (ODA) Principle for Multistate Density Functionals.

Journal: The journal of physical chemistry letters

Published: May 05, 2026

Modeling Triplet Excited-State Energy Transfer (TEET) via Multistate Density Functional Theory with Nonorthogonal State Interaction (MSDFT-NOSI).

Modeling Triplet Excited-State Energy Transfer (TEET) via Multistate Density Functional Theory with Nonorthogonal State Interaction (MSDFT-NOSI).

Journal: Journal of chemical theory and computation

Published: April 27, 2026

Allosteric gating of radical transport in ribonucleotide reductase.

Allosteric gating of radical transport in ribonucleotide reductase.

Journal: Proceedings of the National Academy of Sciences of the United States of America

Published: March 02, 2026

Target State Optimization with Density Functional Theory for Computing K-Edge X-ray Absorption Spectra.

Target State Optimization with Density Functional Theory for Computing K-Edge X-ray Absorption Spectra.

Journal: Journal of chemical theory and computation

Published: February 17, 2026

Path Integral-Free Energy Perturbation (PI-FEP) Simulations: Kinetic Isotope Effects of Proton/Deuteron Transfer Reactions in Aqueous Solution.

Path Integral-Free Energy Perturbation (PI-FEP) Simulations: Kinetic Isotope Effects of Proton/Deuteron Transfer Reactions in Aqueous Solution.

Journal: Wiley interdisciplinary reviews. Computational molecular science

Published: January 05, 2026

The scientific legacy of Martin Karplus from the perspective of his collaborators.

The scientific legacy of Martin Karplus from the perspective of his collaborators.

Journal: Biophysical journal

Published: December 17, 2025

The scientific legacy of Martin Karplus from the perspective of his collaborators.

The scientific legacy of Martin Karplus from the perspective of his collaborators.

Journal: Biophysical journal

Published: December 17, 2025

Case Report: Evolution of a BRAF V600E-mutant papillary thyroid carcinoma from latissimus dorsi metastasis and squamous transformation to PD-L1 upregulation and effective immunotherapy.

Case Report: Evolution of a BRAF V600E-mutant papillary thyroid carcinoma from latissimus dorsi metastasis and squamous transformation to PD-L1 upregulation and effective immunotherapy.

Journal: Frontiers in immunology

Published: December 06, 2025

Excited-State Energy Decomposition Analysis.

Excited-State Energy Decomposition Analysis.

Journal: Annual reports in computational chemistry

Published: December 05, 2025

Laccase Employing Water-Mediated Double-Proton-Coupled Electron Transfer To Achieve the Oxygen Reduction Reaction.

Laccase Employing Water-Mediated Double-Proton-Coupled Electron Transfer To Achieve the Oxygen Reduction Reaction.

Journal: Inorganic chemistry

Published: October 20, 2025

ReaxANA: Analysis of Reactive Dynamics Trajectories for Reaction Network Generation.

ReaxANA: Analysis of Reactive Dynamics Trajectories for Reaction Network Generation.

Journal: Journal of chemical information and modeling

Published: August 06, 2025

Showing 1-12 of 117

Last Updated: 09/26/2026