no 
title 
author 
magazine 
year 
volume 
issue 
page(s) 
type 
1 
AFLOWπ: A minimalist approach to highthroughput ab initio calculations including the generation of tightbinding hamiltonians

Supka, Andrew R. 

2017 
136 
C 
p. 7684 
article 
2 
An effective constitutive model for polycrystalline ferroelectric ceramics: Theoretical framework and numerical examples

Tan, Wei Lin 

2017 
136 
C 
p. 223237 
article 
3 
A numerical model coupling diffusion and grain growth in nanocrystalline materials

Zhao, Jingyi 

2017 
136 
C 
p. 243252 
article 
4 
A phase field model coupled with pressureeffectembedded thermodynamic modeling for describing microstructure and microsegregation in pressurized solidification of a ternary magnesium alloy

Shang, Shan 

2017 
136 
C 
p. 264270 
article 
5 
Carbon nanotubes as reinforcement in composites: A review of the analytical, numerical and experimental approaches

Imani Yengejeh, Sadegh 

2017 
136 
C 
p. 85101 
article 
6 
Continuum modeling of surface roughening in heteroepitaxial structures based on phase field theory

Wang, Liyuan 

2017 
136 
C 
p. 109117 
article 
7 
Crack detection in lithiumion cells using machine learning

Petrich, Lukas 

2017 
136 
C 
p. 297305 
article 
8 
Data mining assisted materials design of layered double hydroxide with desired specific surface area

Hu, Biao 

2017 
136 
C 
p. 2935 
article 
9 
Design and synthesis of biodegradable antiscalant based on MD simulation of antiscale mechanism: A case of itaconic acidepoxysuccinate copolymer

Shi, Wenyan 

2017 
136 
C 
p. 118125 
article 
10 
DFT study of the interactions of H2O, O2 and H2O+O2 with TiO2 (101) surface

Du, Zheng 

2017 
136 
C 
p. 173180 
article 
11 
Effects of terminated atoms, porosity and drilling orientations on the band structure of porous silicon

Zhang, Kaiqi 

2017 
136 
C 
p. 126132 
article 
12 
Firstprinciple study of graphynelike BN sheet: Electronic structure and optical properties

Zhang, Yanni 

2017 
136 
C 
p. 1219 
article 
13 
First principle study of Vimplantation in highlydoped silicon materials

García, Gregorio 

2017 
136 
C 
p. 207215 
article 
14 
Frictional properties of multiasperity surfaces at the nanoscale

Santhapuram, Raghuram R. 

2017 
136 
C 
p. 253263 
article 
15 
Generating derivative superstructures for systems with high configurational freedom

Morgan, Wiley S. 

2017 
136 
C 
p. 144149 
article 
16 
Generation of 3D polycrystalline microstructures with a conditioned LaguerreVoronoi tessellation technique

Falco, Simone 

2017 
136 
C 
p. 2028 
article 
17 
GPUaccelerated threedimensional phasefield simulation of dendrite growth in a nickelbased superalloy

Yang, Cong 

2017 
136 
C 
p. 133143 
article 
18 
IFC



2017 
136 
C 
p. IFC 
article 
19 
Investigation on mechanical properties of polycrystalline W nanowire

Saha, Sourav 

2017 
136 
C 
p. 5259 
article 
20 
Mechanical properties of pentagraphene, hydrogenated pentagraphene, and pentaCN2 sheets

Le, MinhQuy 

2017 
136 
C 
p. 181190 
article 
21 
Mechanical stability and superconductivity of PbOtype phase of thorium monocarbide at high pressure

Yan, Yan 

2017 
136 
C 
p. 238242 
article 
22 
Mechanistic study of bending creep behaviour of bicrystal nanobeam

Vijay Reddy, K. 

2017 
136 
C 
p. 3643 
article 
23 
Mixedmode fracture toughness evaluation of a copper single crystal using atomistic simulations

Cui, Cheng Bin 

2017 
136 
C 
p. 216222 
article 
24 
Modeling and simulation of dynamic recrystallization behaviors of magnesium alloy AZ31B using cellular automaton method

Chen, MingSong 

2017 
136 
C 
p. 163172 
article 
25 
Modeling of spectral energy density as thermal radiation characteristic on the basis of porous silicon photonic crystals

MinDianey, Kossi Aniya Amedome 

2017 
136 
C 
p. 306314 
article 
26 
Modeling of the bivariate molecular weight distributioncopolymer composition distribution in RAFT copolymerization using probability generating functions

Fortunatti, Cecilia 

2017 
136 
C 
p. 280296 
article 
27 
Molecular dynamics simulations of water flow enhancement in carbon nanochannels

Li, Wen 

2017 
136 
C 
p. 6066 
article 
28 
Multiphasefield simulation of cyclic phase transformation in FeCMn and FeCMnSi alloys

Segawa, Masahito 

2017 
136 
C 
p. 6775 
article 
29 
Phonon spectrum and thermodynamic properties of LaCoO3 based on firstprinciples theory

Wang, Xiao 

2017 
136 
C 
p. 191197 
article 
30 
Potential application of multilayer ntype tungsten diselenide (WSe2) sheet as transparent conducting electrode in silicon heterojunction solar cell

Tiwari, Pranjala 

2017 
136 
C 
p. 102108 
article 
31 
Structural properties and mechanical stability of lithiumion based materials. A theoretical study

Zulueta, Yohandys A. 

2017 
136 
C 
p. 271279 
article 
32 
Synergistic effect of nitrogen and sulfur codoped graphene as efficient metalfree counter electrode for dyesensitized solar cells: A firstprinciple study

Liu, Yang 

2017 
136 
C 
p. 4451 
article 
33 
The distribution of excess carriers and their effects on water dissociation on rutile (110) surface

Wen, Bo 

2017 
136 
C 
p. 150156 
article 
34 
The magnetoresistance effect and spinpolarized photocurrent of zigzag graphenegraphyne nanoribbon heterojunctions

Li, Ying 

2017 
136 
C 
p. 111 
article 
35 
Theoretical study of electronic transport properties of lead nanowires doped with silicon

Zhang, Lishu 

2017 
136 
C 
p. 198206 
article 
36 
Works of separation for (0001)ZnO(111)ZrO2 interfaces: A firstprinciple study

Sun, Wenming 

2017 
136 
C 
p. 157162 
article 