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Publications by Jiali Gao

Traditional Herbal Medicine-Derived Sulforaphene LFS-01 Reverses Colitis in Mice by Selectively Altering the Gut Microbiota and Promoting Intestinal Gamma-Delta T Cells

Frontiers in Pharmacology

Pharmacology

2018

English

Multilevel X-Pol: A Fragment-Based Method With Mixed Quantum Mechanical Representations of Different Fragments

Journal of Physical Chemistry B

Surfaces

Theoretical Chemistry

English

Combined Multistate and Kohn-Sham Density Functional Theory Studies of the Elusive Mechanism of N-Dealkylation of N,n-Dimethylanilines Mediated by the Biomimetic Nonheme Oxidant FeIV(O)(N4Py)(ClO4)2

Frontiers in Chemistry

Chemistry

2018

English

QM/MM Through the 1990s: The First Twenty Years of Method Development and Applications

Israel Journal of Chemistry

Chemistry

2014

English

Theoretical Analysis of Kinetic Isotope Effects on Proton Transfer Reactions Between Substituted Α-Methoxystyrenes and Substituted Acetic Acids

Journal of the American Chemical Society

English

Systematic Approach for Computing Zero-Point Energy, Quantum Partition Function, and Tunneling Effect Based on Kleinert’s Variational Perturbation Theory

Journal of Chemical Theory and Computation

Theoretical Chemistry

Computer Science Applications

Physical

2008

English

Perspective on Diabatic Models of Chemical Reactivity as Illustrated by the Gas-Phase SN2 Reaction of Acetate Ion With 1,2-Dichloroethane

Journal of Chemical Theory and Computation

Theoretical Chemistry

Computer Science Applications

Physical

2009

English

Potential of Mean Force Calculation for the Proton and Hydride Transfer Reactions Catalyzed by Medium-Chain Acyl-CoA Dehydrogenase: Effect of Mutations on Enzyme Catalysis†

Biochemistry

2005

English

The Variational Explicit Polarization Potential and Analytical First Derivative of Energy: Towards a Next Generation Force Field

Journal of Chemical Physics

Medicine

Theoretical Chemistry

English

Generalized Hybrid-Orbital Method for Combining Density Functional Theory With Molecular Mechanicals

ChemPhysChem

Theoretical Chemistry

English

Amanote Research

Discover open access scientific publications

Search, annotate, share and cite publications

Publications by Jiali Gao

Traditional Herbal Medicine-Derived Sulforaphene LFS-01 Reverses Colitis in Mice by Selectively Altering the Gut Microbiota and Promoting Intestinal Gamma-Delta T Cells

Multilevel X-Pol: A Fragment-Based Method With Mixed Quantum Mechanical Representations of Different Fragments

Combined Multistate and Kohn-Sham Density Functional Theory Studies of the Elusive Mechanism of N-Dealkylation of N,n-Dimethylanilines Mediated by the Biomimetic Nonheme Oxidant FeIV(O)(N4Py)(ClO4)2

QM/MM Through the 1990s: The First Twenty Years of Method Development and Applications

Theoretical Analysis of Kinetic Isotope Effects on Proton Transfer Reactions Between Substituted Α-Methoxystyrenes and Substituted Acetic Acids

Systematic Approach for Computing Zero-Point Energy, Quantum Partition Function, and Tunneling Effect Based on Kleinert’s Variational Perturbation Theory

Perspective on Diabatic Models of Chemical Reactivity as Illustrated by the Gas-Phase SN2 Reaction of Acetate Ion With 1,2-Dichloroethane

Potential of Mean Force Calculation for the Proton and Hydride Transfer Reactions Catalyzed by Medium-Chain Acyl-CoA Dehydrogenase: Effect of Mutations on Enzyme Catalysis†

The Variational Explicit Polarization Potential and Analytical First Derivative of Energy: Towards a Next Generation Force Field

Generalized Hybrid-Orbital Method for Combining Density Functional Theory With Molecular Mechanicals