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List of works by Lei Li

A theoretical study of single-atom catalysis of CO oxidation using Au embedded 2D h-BN monolayer: a CO-promoted O₂ activation

scientific article

CO oxidation on TiO(2) (110) supported subnanometer gold clusters: size and shape effects

scientific article published on 11 December 2013

Direct simulation evidence of generation of oxygen vacancies at the golden cage Au16 and TiO2 (110) interface for CO oxidation.

scientific article published on 29 October 2014

High-Performance Ru1 /CeO2 Single-Atom Catalyst for CO Oxidation: A Computational Exploration

scientific article published on 30 June 2016

MoS2/MX2 heterobilayers: bandgap engineering via tensile strain or external electrical field

scientific article published on 29 January 2014

Near-Barrierless Ammonium Bisulfate Formation via a Loop-Structure Promoted Proton-Transfer Mechanism on the Surface of Water

scientific article published on 04 February 2016

New Mechanistic Pathways for Criegee-Water Chemistry at the Air/Water Interface

scientific article published on 10 August 2016

Pair-distribution-function guided optimization of fingerprints for atom-centered neural network potentials

scientific article published on 01 June 2020

Resolving the HONO formation mechanism in the ionosphere via ab initio molecular dynamic simulations

scientific article published on 11 April 2016

Tuning thermal contact conductance at graphene-copper interface via surface nanoengineering.

scientific article published in April 2015

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