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List of works by Peijun Hu

A fast species redistribution approach to accelerate the kinetic Monte Carlo simulation for heterogeneous catalysis

scientific article published on 01 April 2020

A general doping rule: rational design of Ir-doped catalysts for the oxygen evolution reaction

scientific article published on 23 November 2020

Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials

scientific article published on 08 June 2021

An approach to calculate the free energy changes of surface reactions using free energy decomposition on ab initio brute-force molecular dynamics trajectories

scientific article published on 16 September 2020

An effective structural descriptor to quantify the reactivity of lattice oxygen in CeO2 subnano-clusters

scientific article published on 02 January 2020

Formulating the bonding contribution equation in heterogeneous catalysis: a quantitative description between the surface structure and adsorption energy.

scientific article published on 7 February 2017

Interface-tuned selective reductive coupling of nitroarenes to aromatic azo and azoxy: a first-principles-based microkinetics study

scientific article published on 31 May 2019

Investigating the innate selectivity issues of methane to methanol: consideration of an aqueous environment

scientific article published on 03 February 2021

Iridium single-atom catalyst on nitrogen-doped carbon for formic acid oxidation synthesized using a general host-guest strategy

scientific article published on 15 June 2020

Synergy of Single-Atom Ni1 and Ru1 Sites on CeO2 for Dry Reforming of CH4

scientific article published on 25 April 2019

Temperature-Controlled Selectivity of Hydrogenation and Hydrodeoxygenation in the Conversion of Biomass Molecule by the Ru1/mpg-C3N4 Catalyst

scientific article published on 31 August 2018

The mechanism and ligand effects of single atom rhodium supported on ZSM-5 for the selective oxidation of methane to methanol

scientific article published on 14 May 2020

Understanding supported noble metal catalysts using first-principles calculations

scientific article published on 01 November 2019

Unique Trapped Dimer State of the Photogenerated Hole in Hybrid Orthorhombic CH3NH3PbI3 Perovskite: Identification, Origin, and Implications.

scientific article published on 10 November 2017

[1,2,4]Triazolo[1,5-a]pyridine as Building Blocks for Universal Host Materials for High-Performance Red, Green, Blue and White Phosphorescent Organic Light-Emitting Devices.

scientific article published on 25 January 2018

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