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List of works by Zexing Cao

Accurate and Efficient Estimation of Lennard–Jones Interactions for Coarse-Grained Particles via a Potential Matching Method

scientific article published on 15 July 2022

Computational insight into excited states of the ring-opening radicals from the pyrolysis of furan biofuels

scientific article published on 09 October 2018

Fenton-Derived OH Radicals Enable the MPnS Enzyme to Convert 2-Hydroxyethylphosphonate to Methylphosphonate: Insights from Ab Initio QM/MM MD Simulations

scientific article published on 04 June 2019

Mechanisms and kinetics of the low-temperature oxidation of 2-methylfuran: insight from DFT calculations and kinetic simulations

scientific article published on 23 January 2020

Oxygen migration and optical properties of coronene oxides and their persulfurated derivatives: insight into the electric field effect and the oxygen-site dependence

scientific article published on 01 September 2020

Persulfurated Coronene and Its Chalcogenide Analogues: Insight into Effects of Peripheral Substitution

scientific article published on 18 November 2019

QM/MM MD simulations reveal an asynchronous PCET mechanism for nitrite reduction by copper nitrite reductase

scientific article published on 14 September 2020

QM/MM and MM MD Simulations on the Pyrimidine-Specific Nucleoside Hydrolase: A Comprehensive Understanding of Enzymatic Hydrolysis of Uridine.

scientific article published on 29 December 2017

Stabilization of planar tetra-coordinate silicon in a 2D-layered extended system and design of a high-capacity anode material for Li-ion batteries

scientific article published on 25 May 2018

Theory Demonstrated a "Coupled" Mechanism for O2 Activation and Substrate Hydroxylation by Binuclear Copper Monooxygenases

scientific article published on 06 December 2019

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