List of works - Yu Xie

A Promising Carbon/g-C3 N4 Composite Negative Electrode for a Long-Life Sodium-Ion Battery

scientific article published on 14 August 2019

A library of atomically thin metal chalcogenides.

scientific article published on 18 April 2018

Ab Initio Quality NMR Parameters in Solid-State Materials Using a High-Dimensional Neural-Network Representation

Atomic Defects in Monolayer Titanium Carbide (Ti3C2Tx) MXene.

scientific article published on 6 September 2016

Chemically Tuning Stability and Superconductivity of P-H Compounds

scientific article published on 22 January 2020

Combining Machine Learning Potential and Structure Prediction for Accelerated Materials Design and Discovery

scientific article published on 21 September 2020

Computational Discovery and Design of MXenes for Energy Applications: Status, Successes, and Opportunities

scientific article published on 13 May 2019

Computational Insights into Materials and Interfaces for Capacitive Energy Storage

scientific article

Double transition metal MXenes with wide band gaps and novel magnetic properties

scientific article published on 01 July 2018

Edge Segregated Polymorphism in 2D Molybdenum Carbide

scientific article published on 20 February 2019

Effect of Metal Ion Intercalation on the Structure of MXene and Water Dynamics on its Internal Surfaces

scientific article published on 24 March 2016

Electronic structures, lattice dynamics, and electron–phonon coupling of simple cubic Ca under pressure

article

First-principles study of electron-phonon coupling in hole- and electron-doped diamonds in the virtual crystal approximation

scholarly article in Physical Review B, vol. 72 no. 1, July 2005

First-principles study of the lattice dynamics, thermodynamic properties and electron-phonon coupling ofYB6

scholarly article in Physical Review B, vol. 76 no. 21, December 2007

Global minimization of gold clusters by combining neural network potentials and the basin-hopping method.

scientific article

Hybrid density functional study of structural and electronic properties of functionalized Tin+1Xn(X=C, N) monolayers

scholarly article in Physical Review B, vol. 87 no. 23, June 2013

In situ atomistic insight into the growth mechanisms of single layer 2D transition metal carbides.

scientific article published on 11 June 2018

Multimodality of Structural, Electrical, and Gravimetric Responses of Intercalated MXenes to Water.

scientific article published on 11 October 2017

Novel high pressure structures of polymeric nitrogen.

scientific article

Prediction and Characterization of MXene Nanosheet Anodes for Non-Lithium-Ion Batteries

scholarly article by Yu Xie et al published 10 September 2014 in ACS Nano

Pressure-induced enhancement of electron-phonon coupling in superconductingCaC6from first principles

scholarly article in Physical Review B, vol. 74 no. 18, November 2006

Role of surface structure on Li-ion energy storage capacity of two-dimensional transition-metal carbides

scientific article

Route to a Superconducting Phase above Room Temperature in Electron-Doped Hydride Compounds under High Pressure

scientific article published on 01 August 2019

Superconductivity and lattice instability in face-centered cubic lanthanum under high pressure

article published in 2007

Superconductivity at approximately 100 K in dense SiH4(H2)2 predicted by first principles.

scientific article

Superconductivity of lithium-doped hydrogen under high pressure.

scientific article published on 31 January 2014

The effects of pressure on the electronic, transport and dynamical properties of AuX2(X = Al, Ga and In)

Theoretical Predictions of Freestanding Honeycomb Sheets of Cadmium Chalcogenides

Theoretical design of two-dimensional AMInP2X3Y3 (AM = Li, Na, K; X/Y = S, Se, Te) monolayers for highly efficient excitonic solar cells

scientific article published in January 2023

Transparent dense sodium

scientific article published in March 2009

Two-Dimensional, Ordered, Double Transition Metals Carbides (MXenes).

scientific article published on 24 July 2015

List of works by Yu Xie

A Promising Carbon/g-C3 N4 Composite Negative Electrode for a Long-Life Sodium-Ion Battery

A library of atomically thin metal chalcogenides.

Ab Initio Quality NMR Parameters in Solid-State Materials Using a High-Dimensional Neural-Network Representation

Atomic Defects in Monolayer Titanium Carbide (Ti3C2Tx) MXene.

Chemically Tuning Stability and Superconductivity of P-H Compounds

Combining Machine Learning Potential and Structure Prediction for Accelerated Materials Design and Discovery

Computational Discovery and Design of MXenes for Energy Applications: Status, Successes, and Opportunities

Computational Insights into Materials and Interfaces for Capacitive Energy Storage

Double transition metal MXenes with wide band gaps and novel magnetic properties

Edge Segregated Polymorphism in 2D Molybdenum Carbide

Effect of Metal Ion Intercalation on the Structure of MXene and Water Dynamics on its Internal Surfaces

Electronic structures, lattice dynamics, and electron–phonon coupling of simple cubic Ca under pressure

First-principles study of electron-phonon coupling in hole- and electron-doped diamonds in the virtual crystal approximation

First-principles study of the lattice dynamics, thermodynamic properties and electron-phonon coupling ofYB6

Global minimization of gold clusters by combining neural network potentials and the basin-hopping method.

Hybrid density functional study of structural and electronic properties of functionalized Tin+1Xn(X=C, N) monolayers

In situ atomistic insight into the growth mechanisms of single layer 2D transition metal carbides.

Multimodality of Structural, Electrical, and Gravimetric Responses of Intercalated MXenes to Water.

Novel high pressure structures of polymeric nitrogen.

Prediction and Characterization of MXene Nanosheet Anodes for Non-Lithium-Ion Batteries

Pressure-induced enhancement of electron-phonon coupling in superconductingCaC6from first principles

Role of surface structure on Li-ion energy storage capacity of two-dimensional transition-metal carbides

Route to a Superconducting Phase above Room Temperature in Electron-Doped Hydride Compounds under High Pressure

Superconductivity and lattice instability in face-centered cubic lanthanum under high pressure

Superconductivity at approximately 100 K in dense SiH4(H2)2 predicted by first principles.

Superconductivity of lithium-doped hydrogen under high pressure.

The effects of pressure on the electronic, transport and dynamical properties of AuX2(X = Al, Ga and In)

Theoretical Predictions of Freestanding Honeycomb Sheets of Cadmium Chalcogenides

Theoretical design of two-dimensional AMInP<sub>2</sub>X<sub>3</sub>Y<sub>3</sub> (AM = Li, Na, K; X/Y = S, Se, Te) monolayers for highly efficient excitonic solar cells

Transparent dense sodium

Two-Dimensional, Ordered, Double Transition Metals Carbides (MXenes).