List of works - Zi-Jiang Liu

A DFT Study of Hydrogen Storage in High-Entropy Alloy TiZrHfScMo

scientific article published on 20 March 2019

A Theoretical Simulation of the Radiation Responses of Si, Ge, and Si/Ge Superlattice to Low-Energy Irradiation.

scientific article published on 2 May 2018

A comparative study of low energy radiation response of AlAs, GaAs and GaAs/AlAs superlattice and the damage effects on their electronic structures.

scientific article published on 31 January 2018

A comparative study of the mechanical and thermal properties of defective ZrC, TiC and SiC.

scientific article published on 24 August 2017

Ab initio molecular dynamics simulation of the effects of stacking faults on the radiation response of 3C-SiC.

scientific article published on 16 February 2016

Assessment of Ab Initio and Density Functional Theory Methods for the Excitations of Donor-Acceptor Complexes: The Case of the Benzene-Tetracyanoethylene Model

scientific article published on 10 April 2018

Calculations of bond dissociation energies and dipole moments in energetic materials using density-functional methods

scientific article published on 19 March 2007

Donor Halogenation Effects on Electronic Structures and Electron Process Rates of Donor/C60 Heterojunction Interface: A Theoretical Study on F nZnPc ( n = 0, 4, 8, 16) and Cl nSubPc ( n = 0, 6)

scientific article published on 30 April 2019

First-Principles Study of Point Defects in GaAs/AlAs Superlattice: the Phase Stability and the Effects on the Band Structure and Carrier Mobility

article

First-Principles Study of Thermo-Physical Properties of Pu-Containing Gd₂Zr₂O₇

scientific article published on 03 February 2019

First-principles study of the elastic and thermodynamic properties of CaSiO(3) perovskite.

scientific article

Impact of isovalent and aliovalent substitution on the mechanical and thermal properties of Gd2Zr2O7.

scientific article published on 25 July 2017

Molecular Docking toward Panchromatic Dye Sensitizers for Solar Cells Based upon Tetraazulenylporphyrin and Tetraanthracenylporphyrin.

scientific article published on 20 March 2017

Optimizing the thermoelectric transport properties of Bi2O2Se monolayer via biaxial strain

scientific article published on 01 July 2019

The Electronic Structures and Optical Properties of Alkaline-Earth Metals Doped Anatase TiO2: A Comparative Study of Screened Hybrid Functional and Generalized Gradient Approximation

scientific article published on 24 August 2015

The Role of Porphyrin-Free-Base in the Electronic Structures and Related Properties of N-Fused Carbazole-Zinc Porphyrin Dye Sensitizers.

scientific article

The bis-dimethylfluoreneaniline organic dye sensitizers for solar cells: A theoretical study and design

scientific article published on 02 January 2019

The electronic structure engineering of organic dye sensitizers for solar cells: The case of JK derivatives

scientific article

Understanding the electronic structures and absorption properties of porphyrin sensitizers YD2 and YD2-o-C8 for dye-sensitized solar cells

scientific article published on 10 October 2013

List of works by Zi-Jiang Liu

A DFT Study of Hydrogen Storage in High-Entropy Alloy TiZrHfScMo

A Theoretical Simulation of the Radiation Responses of Si, Ge, and Si/Ge Superlattice to Low-Energy Irradiation.

A comparative study of low energy radiation response of AlAs, GaAs and GaAs/AlAs superlattice and the damage effects on their electronic structures.

A comparative study of the mechanical and thermal properties of defective ZrC, TiC and SiC.

Ab initio molecular dynamics simulation of the effects of stacking faults on the radiation response of 3C-SiC.

Assessment of Ab Initio and Density Functional Theory Methods for the Excitations of Donor-Acceptor Complexes: The Case of the Benzene-Tetracyanoethylene Model

Calculations of bond dissociation energies and dipole moments in energetic materials using density-functional methods

Donor Halogenation Effects on Electronic Structures and Electron Process Rates of Donor/C60 Heterojunction Interface: A Theoretical Study on F nZnPc ( n = 0, 4, 8, 16) and Cl nSubPc ( n = 0, 6)

First-Principles Study of Point Defects in GaAs/AlAs Superlattice: the Phase Stability and the Effects on the Band Structure and Carrier Mobility

First-Principles Study of Thermo-Physical Properties of Pu-Containing Gd₂Zr₂O₇

First-principles study of the elastic and thermodynamic properties of CaSiO(3) perovskite.

Impact of isovalent and aliovalent substitution on the mechanical and thermal properties of Gd2Zr2O7.

Molecular Docking toward Panchromatic Dye Sensitizers for Solar Cells Based upon Tetraazulenylporphyrin and Tetraanthracenylporphyrin.

Optimizing the thermoelectric transport properties of Bi2O2Se monolayer via biaxial strain

The Electronic Structures and Optical Properties of Alkaline-Earth Metals Doped Anatase TiO2: A Comparative Study of Screened Hybrid Functional and Generalized Gradient Approximation

The Role of Porphyrin-Free-Base in the Electronic Structures and Related Properties of N-Fused Carbazole-Zinc Porphyrin Dye Sensitizers.

The bis-dimethylfluoreneaniline organic dye sensitizers for solar cells: A theoretical study and design

The electronic structure engineering of organic dye sensitizers for solar cells: The case of JK derivatives

Understanding the electronic structures and absorption properties of porphyrin sensitizers YD2 and YD2-o-C8 for dye-sensitized solar cells