| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
Ab initio thermodynamic properties of iridium: A high-pressure and high-temperature study
|
Thakur, Balaram
|
|
|
234 |
C |
p.
|
article
|
| 2 |
A first-principle study of α - and γ -graphyne and its BN and BC 2 N analogs
|
Guerra, T.
|
|
|
234 |
C |
p.
|
article
|
| 3 |
A novel large-cell boron nitride polymorph
|
Fan, Qingyang
|
|
|
234 |
C |
p.
|
article
|
| 4 |
CALPHAD-linked analysis of grain boundary segregation and phase-field simulation of solute-drag effect in multicomponent magnesium alloys
|
Matsuoka, Yusuke
|
|
|
234 |
C |
p.
|
article
|
| 5 |
Discrete modelling of continuous dynamic recrystallisation by modified Metropolis algorithm
|
Zhu, Siying
|
|
|
234 |
C |
p.
|
article
|
| 6 |
Editorial Board
|
|
|
|
234 |
C |
p.
|
article
|
| 7 |
Electronic structure of BaBiO3 and electron–phonon coupling in K-doped superconducting bismuthate—A first-principles study
|
Bhattacharyya, Soubhik
|
|
|
234 |
C |
p.
|
article
|
| 8 |
Existence state of Ti in diamond-like carbon coatings and its effects on hybrid structure and residual stress: Molecular dynamics simulations
|
Huang, Jinhai
|
|
|
234 |
C |
p.
|
article
|
| 9 |
First-principles study of the electronic and catalytic properties of nickel-antimony (Ni-Sb) alloy catalyst for hydrogen evolution reaction
|
Xue, Pengyan
|
|
|
234 |
C |
p.
|
article
|
| 10 |
Investigating the surface gradient effects on the nano-machine’s motion
|
Shaygani, Hossein
|
|
|
234 |
C |
p.
|
article
|
| 11 |
Investigation of pressure impact on physical characteristics of FeSe chalcogenide superconductor: Insights from first principles calculation
|
Hota, Smrutirekha
|
|
|
234 |
C |
p.
|
article
|
| 12 |
Janus Zn3CdC2 and ZnCd3C2 monolayers in carbides: A first-principles study
|
Qin, Xu-Chen
|
|
|
234 |
C |
p.
|
article
|
| 13 |
Manipulable ferromagnetic properties and half-metallic behavior in hole-doped PbClI monolayer: A DFT study
|
Dai, Songli
|
|
|
234 |
C |
p.
|
article
|
| 14 |
Numerical and atomistic models for predicting structural relaxation in glasses
|
Wilkinson, Collin
|
|
|
234 |
C |
p.
|
article
|
| 15 |
Phase field study on phase stability at high temperatures in nanograined Fe–Ni alloy prepared by plastic deformation
|
Man, Jiao
|
|
|
234 |
C |
p.
|
article
|
| 16 |
Predicting melting temperature of inorganic crystals via crystal graph neural network enhanced by transfer learning
|
Kim, Jaesun
|
|
|
234 |
C |
p.
|
article
|
| 17 |
Probing the tribological behaviors of a-C films in CO2 environment based on ReaxFF molecular dynamics simulation
|
Liu, Yunhai
|
|
|
234 |
C |
p.
|
article
|
| 18 |
Rare-earth elements improving the corrosion resistance of YSZ/CMAS heterojunction with stacking faults: First-principles calculation
|
Guan, Shiwei
|
|
|
234 |
C |
p.
|
article
|
| 19 |
Self-interstitial atom properties in Nb–Mo–Ta–W alloys
|
Zhou, Xinran
|
|
|
234 |
C |
p.
|
article
|
| 20 |
SurfFlow: High-throughput surface energy calculations for arbitrary crystals
|
Yalcin, Firat
|
|
|
234 |
C |
p.
|
article
|
| 21 |
The ultra-low energy barrier for photocatalytic hydrogen evolution by the creation of Z-scheme SnC/PtSe2 heterojunctions: First-principles calculation
|
Liu, Quan Ru
|
|
|
234 |
C |
p.
|
article
|
| 22 |
Two-dimensional Janus SnS/MoSi2N4 structure for high-efficiency photocatalytic splitting
|
Yang, Ye
|
|
|
234 |
C |
p.
|
article
|
| 23 |
Water molecule diffusion in graphene Oxide: Exploiting machine learning algorithms for advantages and insights
|
Huang, Shuo
|
|
|
234 |
C |
p.
|
article
|
Journal description