All Research Papers Published In Computational Materials Science

Research Article
10.1016/j.commatsci.2026.114752

Ground-state structure search of defective high-entropy alloys using machine-learning potentials and Monte Carlo sampling

Jun 01, 2026
Computational Materials Science
Siya Zhu + 1 more +1

Research Article
10.1016/j.commatsci.2026.114675

Theoretical study of TiO2 phase stability through DFT + U and machine learning

May 01, 2026
Computational Materials Science
Huanyu Xu + 5 more +5

Research Article
10.1016/j.commatsci.2026.114718

Analysis of Magnetocrystalline anisotropy from atom pair statistics in tetragonally strained Fe-based alloys: A first-principles and machine learning study

May 01, 2026
Computational Materials Science
Wen-Chuang Shang + 1 more +1

Research Article
10.1016/j.commatsci.2026.114715

Topological ordering and spatial distribution of atomic clusters in Cu Zr metallic glasses

May 01, 2026
Computational Materials Science
Yutaro Satomi + 1 more +1

Research Article
10.1016/j.commatsci.2026.114705

Molecular dynamics simulation and machine learning of wettability in the Ag-Cu/ FeCoNiCrMn high-entropy alloy system

May 01, 2026
Computational Materials Science
Jianhong Dai + 7 more +7

Research Article
10.1016/j.commatsci.2026.114549

MolGen-Transformer: A molecule language model for the generation and latent space exploration of organic molecules

May 01, 2026
Computational Materials Science
Chih-Hsuan Yang + 5 more +5

Research Article
10.1016/j.commatsci.2026.114723

Phase-field simulation of void evolution bifurcation in interconnects under electric field-induced coupled diffusion mechanisms

May 01, 2026
Computational Materials Science
Yuanzhe Guo + 1 more +1

Research Article
10.1016/j.commatsci.2026.114699

Mechanical stability and fracture behavior of the WOs sigma phase: Effects of composition and lattice-site occupancy

May 01, 2026
Computational Materials Science
Anders Vesti + 5 more +5

Research Article
10.1016/j.commatsci.2026.114646

Role of arsenic speciation and aqueous environment in adsorption and removal on anatase TiO₂: A density functional theory study

Apr 01, 2026
Computational Materials Science
Silvia A Fuente + 2 more +2

Research Article
10.1016/j.commatsci.2026.114639

The spontaneous internalization of electrostatic interactions by large atomic models in molten salts

Apr 01, 2026
Computational Materials Science
Yuliang Guo + 3 more +3