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Physical Chemistry Chemical Physics : PCCP|February 6, 2020
How accurate are approximate quantum chemical methods at modelling solute-solvent interactions in solvated clusters?Junbo Chen, Bun Chan, Yihan Shao, et al.
The Journal of Physical Chemistry. A|June 28, 2019
Are Explicit Solvent Models More Accurate than Implicit Solvent Models? A Case Study on the Menschutkin ReactionJunbo Chen, Yihan Shao, Junming Ho
The Journal of Physical Chemistry. A|December 4, 2024
How Accurate Are QM/MM Models?Junming Ho, Haibo Yu, Yihan Shao, et al.
The Journal of Physical Chemistry. B|August 6, 2021
On the Accuracy of QM/MM Models: A Systematic Study of Intramolecular Proton Transfer Reactions of Amino Acids in WaterJunbo Chen, Jin Kato, Jason B Harper, et al.
The Journal of Physical Chemistry. A|November 16, 2023
Simple Composite Approach to Efficiently Estimate Basis Set Limit CCSD(T) Harmonic Frequencies and Reaction ThermochemistryBun Chan, Junming Ho
Molecules (Basel, Switzerland)|September 29, 2018
Do Better Quality Embedding Potentials Accelerate the Convergence of QM/MM Models? The Case of Solvated Acid ClustersJunming Ho, Yihan Shao, Jin Kato
Chemical Communications (Cambridge, England)|October 14, 2025
Cavity formation energy drives the accumulation of amphiphiles at the air-water interfaceBun Chan, Nur Afiqah Ahmad, Junming Ho
The Journal of Physical Chemistry. A|November 5, 2021
Accurate Quantum Chemical Prediction of Gas-Phase Anion Binding Affinities and Their Structure-Binding RelationshipsIsolde Sandler, Shaleen Sharma, Bun Chan, et al.
Journal of Chemical Theory and Computation|August 11, 2022
Improving the Accuracy of Quantum Mechanics/Molecular Mechanics (QM/MM) Models with Polarized Fragment ChargesJunbo Chen, Jason B Harper, Junming Ho
Physical Chemistry Chemical Physics : PCCP|September 12, 2019
Accelerated computation of free energy profile at ab initio quantum mechanical/molecular mechanical accuracy via a semi-empirical reference potential. II. Recalibrating semi-empirical parameters with force matchingXiaoliang Pan, Pengfei Li, Junming Ho, et al.
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