| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
Analysis of the role of the pH in the anchoring of alkylphosphonic acid on a TiO2 surface: A DFTB study
|
Veclani, Daniele
|
|
|
219 |
C |
p.
|
article
|
| 2 |
A novel ReaxFF multi-scale method for analyzing the fracture behavior of the CeO2
|
Huang, Runze
|
|
|
219 |
C |
p.
|
article
|
| 3 |
Atomistic investigation of the impact of phosphorus impurities on the tungsten grain boundary decohesion
|
Olsson, Pär A.T.
|
|
|
219 |
C |
p.
|
article
|
| 4 |
Dependency of grain boundary dislocation network configuration on generalized stacking fault energy surface in FCC metals
|
Li, Yongxiang
|
|
|
219 |
C |
p.
|
article
|
| 5 |
Designing sulfonated polyimide-based fuel cell polymer electrolyte membranes using machine learning approaches
|
Rohilla, Tushita
|
|
|
219 |
C |
p.
|
article
|
| 6 |
Determining anisotropic reactive facet of ilmenite photocatalyst with Hubbard U assisted density functional theory
|
Van, Kyu Ho
|
|
|
219 |
C |
p.
|
article
|
| 7 |
3D grain growth in nanocrystalline Al via molecular dynamics: Influence of size, topology and integral mean curvature on grain kinetics
|
Bizana, Gashaw B.
|
|
|
219 |
C |
p.
|
article
|
| 8 |
Discrete event cellular automata: A new approach to cellular automata for computational material science
|
Nutaro, James
|
|
|
219 |
C |
p.
|
article
|
| 9 |
Editorial Board
|
|
|
|
219 |
C |
p.
|
article
|
| 10 |
Effect of resin-rich areas on failure behavior of unidirectional CFRP under transverse pure shear
|
Pang, Xiaofei
|
|
|
219 |
C |
p.
|
article
|
| 11 |
Emergent failure transition of pearlitic steel at extremely high strain rates
|
Liang, Lun-Wei
|
|
|
219 |
C |
p.
|
article
|
| 12 |
Evaluation of oxygen vacancy and carbon deposition effect at the perovskite on methane adsorption
|
Hu, Yu
|
|
|
219 |
C |
p.
|
article
|
| 13 |
Exact scaling of adsorption isotherms of clay-polymer composites: Comparison to experiment
|
Seidi, A.
|
|
|
219 |
C |
p.
|
article
|
| 14 |
First-principles study on stability, electronic and mechanical properties of 4^3T175 carbon allotrope
|
Ying, Pan
|
|
|
219 |
C |
p.
|
article
|
| 15 |
Influence of group IV element on basic mechanical properties of BCC medium-entropy alloys using machine-learning potentials
|
Lobzenko, Ivan
|
|
|
219 |
C |
p.
|
article
|
| 16 |
Li/Na atoms' substitution effects on the structural, electronic, and mechanical properties of the CaSnO3 perovskite for battery applications
|
Antonio, J.E.
|
|
|
219 |
C |
p.
|
article
|
| 17 |
Mechanisms of ethanol dehydration to ethylene on γ-Al2O3（100）and (110C): A combined DFT and KMC study
|
Dong, Xiuqin
|
|
|
219 |
C |
p.
|
article
|
| 18 |
Metal halide HgI2 monolayer with auxetic property and photocatalysis application
|
Xu, Ke
|
|
|
219 |
C |
p.
|
article
|
| 19 |
Molecular dynamics simulation of oxidation growth of ZnO nanopillars
|
Gao, Yang
|
|
|
219 |
C |
p.
|
article
|
| 20 |
On the microstructure evolution in tungsten ITER monoblocks: A computational study
|
Castin, N.
|
|
|
219 |
C |
p.
|
article
|
| 21 |
Passivation effect of theophylline on the surface defects of MAPbI3 perovskite
|
Zhao, Yiping
|
|
|
219 |
C |
p.
|
article
|
| 22 |
Prediction-accuracy improvement of neural network to ferromagnetic multilayers by Gaussian data augmentation and ensemble learning
|
Nawa, Kenji
|
|
|
219 |
C |
p.
|
article
|
| 23 |
Simulation toolkit for digital material characterization of large image-based microstructures
|
Lopes, Pedro C.F.
|
|
|
219 |
C |
p.
|
article
|
| 24 |
The interaction of oxygen with the γ-U (001) and (110) surfaces: An ab initio study
|
Qin, Chenglong
|
|
|
219 |
C |
p.
|
article
|
| 25 |
Thickness-dependent oxygen chemisorption behaviors on (111) surfaces of two-dimensional FCC metals Al and Cu: First-principles study
|
Yang, Huanhuan
|
|
|
219 |
C |
p.
|
article
|
| 26 |
Triple junction benchmark for multiphase-field and multi-order parameter models
|
Daubner, Simon
|
|
|
219 |
C |
p.
|
article
|
Journal description