List of works - Peilin Liao

A computational study of hydrogen doping induced metal-to-insulator transition in CaFeO3, SrFeO3, BaFeO3 and SmMnO3

scientific article published on 11 November 2019

Destruction of chemical warfare agents using metal-organic frameworks

scientific article published on 16 March 2015

Detection and Manipulation of Charge States for Double-Decker DyPc2 Molecules on Ultrathin CuO Films

scientific article published on 2 March 2018

Electron transport in pure and doped hematite

scientific article published on 22 March 2011

First principles scheme to evaluate band edge positions in potential transition metal oxide photocatalysts and photoelectrodes

scientific article published on 19 August 2011

First principles study on hydrogen doping induced metal-to-insulator transition in rare earth nickelates RNiO3 (R = Pr, Nd, Sm, Eu, Gd, Tb, Dy, Yb)

scientific article published on 01 April 2020

Low-temperature scanning tunneling microscopy study on the electronic properties of a double-decker DyPc2 molecule at the surface.

scientific article published on 28 September 2015

Molecular Building Block-Based Electronic Charges for High-Throughput Screening of Metal-Organic Frameworks for Adsorption Applications

scientific article published on 11 December 2017

New concepts and modeling strategies to design and evaluate photo-electro-catalysts based on transition metal oxides ⬇️

scientific article published on October 30, 2012

Optimizing Open Iron Sites in Metal-Organic Frameworks for Ethane Oxidation: A First-Principles Study.

scientific article published on 10 April 2017

Origin of the energy barrier to chemical reactions of O2 on Al(111): evidence for charge transfer, not spin selection

scientific article published on 8 November 2012

Rotationally invariant ab initio evaluation of Coulomb and exchange parameters for DFT+U calculations.

scientific article published in July 2008

Stabilizing surface Ag adatoms into tunable single atom arrays by terminal alkyne assembly.

scientific article published on 17 October 2016

Steering On-Surface Reactions by a Self-Assembly Approach.

scientific article

Testing variations of the GW approximation on strongly correlated transition metal oxides: hematite (α-Fe2O3) as a benchmark ⬇️

scientific article published on July 14, 2011

Water Oxidation on Pure and Doped Hematite (0001) Surfaces: Prediction of Co and Ni as Effective Dopants for Electrocatalysis ⬇️

scientific article published on August 15, 2012

List of works by Peilin Liao