| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A comparison of oxygen Frenkel formation and rare earth doping in the Lu2SiO5 and Y2SiO5 orthosilicates using a computer modelling approach
|
de S. Santos, Anderson L.
|
|
|
243 |
C |
p.
|
artikel
|
| 2 |
A guide to discovering next-generation semiconductor materials using atomistic simulations and machine learning
|
Mannodi-Kanakkithodi, Arun
|
|
|
243 |
C |
p.
|
artikel
|
| 3 |
Analysis of the strength–ductility balance of dual-phase steel using a combination of generative adversarial networks and finite element method
|
Fukatsu, Yoshihito
|
|
|
243 |
C |
p.
|
artikel
|
| 4 |
AnisoGNN: Graph neural networks generalizing to anisotropic properties of polycrystals
|
Hu, Guangyu
|
|
|
243 |
C |
p.
|
artikel
|
| 5 |
Coarse-grained molecular dynamics model of conformationally asymmetric AB diblock copolymers forming lamellar structures
|
Hagita, Katsumi
|
|
|
243 |
C |
p.
|
artikel
|
| 6 |
Comparison of excess free energy at an interface according to the applied interpolation scheme for elasticity: A phase-field method
|
Shin, Wooseob
|
|
|
243 |
C |
p.
|
artikel
|
| 7 |
Damage and degradation of mechanical properties of polyimide-based materials under atomic oxygen attack: A molecular dynamics simulation study
|
Wei, Dahai
|
|
|
243 |
C |
p.
|
artikel
|
| 8 |
Deep learning-driven QSPR models for accurate properties estimation in organic solar cells using extended connectivity fingerprints
|
Elkabous, Mohammed
|
|
|
243 |
C |
p.
|
artikel
|
| 9 |
DFT calculations of the stability field and properties of a predicted lanthanum–scandium–aluminum garnet La 3 Sc 2 Al 3 O12 and P–T phase diagram of Y 3 Sc 2 Al 3 O12
|
Sagatova, Dinara N.
|
|
|
243 |
C |
p.
|
artikel
|
| 10 |
Do DFT-based calculations always result in integer-charge ions in electrolytes?
|
Liu, Mingqing
|
|
|
243 |
C |
p.
|
artikel
|
| 11 |
Dynamic and magnetic properties of excited magnons in tetragonal fcc Fe x Pt 1 − x /SiO multilayer alloys
|
Labyad, Nadia Ait
|
|
|
243 |
C |
p.
|
artikel
|
| 12 |
Editorial Board
|
|
|
|
243 |
C |
p.
|
artikel
|
| 13 |
Energetical effects of the edges and vertices of face-centered-cubic Pd and Au nanoparticles: A density functional theory study
|
Ishii, Akio
|
|
|
243 |
C |
p.
|
artikel
|
| 14 |
Energy levels of gapped graphene quantum dots in external fields
|
Bouhlal, Ahmed
|
|
|
243 |
C |
p.
|
artikel
|
| 15 |
Extraneous doping and its necessary preconditions
|
Sojka, Antonín
|
|
|
243 |
C |
p.
|
artikel
|
| 16 |
First principles investigation on structural and optoelectronic properties of newly designed Janus lead halides PbXY (X, Y = F, Cl, Br, I )
|
Sudheer, Anjana E.
|
|
|
243 |
C |
p.
|
artikel
|
| 17 |
Geometric and electronic properties of two kinds of CrO2 magnetic monolayers: D3d and D2h phases
|
Zhang, Yang
|
|
|
243 |
C |
p.
|
artikel
|
| 18 |
High-fidelity level-set modeling of diffusive solid-state phase transformations for polycrystalline materials
|
Chandrappa, N.
|
|
|
243 |
C |
p.
|
artikel
|
| 19 |
Hydrogen capacity in Li4SiO4 crystal in presence with vacancy
|
Li, Yan-Wei
|
|
|
243 |
C |
p.
|
artikel
|
| 20 |
IMEX methods for thin-film equations and Cahn–Hilliard equations with variable mobility
|
Orizaga, Saulo
|
|
|
243 |
C |
p.
|
artikel
|
| 21 |
Large geometric polarization and magnetic behavior in the multiferroic quasi-2D SrNiF4 fluoride
|
Ibarra-Hernández, W.
|
|
|
243 |
C |
p.
|
artikel
|
| 22 |
Low-cycle fatigue lifetime prediction using a dislocation-based stage II crack plasticity model: Application to austenitic steels
|
Yang, Zhenyu
|
|
|
243 |
C |
p.
|
artikel
|
| 23 |
Machine learning-aided phase and mechanical properties prediction in multi-principal element alloys
|
Gerashi, Ehsan
|
|
|
243 |
C |
p.
|
artikel
|
| 24 |
Maximising mechanical properties of aluminium alloys by microstructural optimisation using a coarsened surrogate model
|
Toda, Hiroyuki
|
|
|
243 |
C |
p.
|
artikel
|
| 25 |
Mechanisms of liquid state evolution during phase change memory RESET melting
|
Lewis, Matthew
|
|
|
243 |
C |
p.
|
artikel
|
| 26 |
Micelle-mediated growth of gold nanocrystals on a surface
|
Vishwakarma, Mona
|
|
|
243 |
C |
p.
|
artikel
|
| 27 |
Molecular dynamics study on mechanical properties of polycaprolactone/bioactive glass nanocomposites
|
Sohrabian, Majid
|
|
|
243 |
C |
p.
|
artikel
|
| 28 |
Monte Carlo studies on geometrically confined skyrmions in nanodots: Stability and morphology under radial stresses
|
Diguet, G.
|
|
|
243 |
C |
p.
|
artikel
|
| 29 |
Numerical investigation of the effects of chopped carbon fiber bundle dimensions on properties of sheet molding compound
|
Chen, Yuan
|
|
|
243 |
C |
p.
|
artikel
|
| 30 |
Scanning the latent phases and superconductivity in the Th-B system at high pressure
|
Qin, Yanqing
|
|
|
243 |
C |
p.
|
artikel
|
| 31 |
Structural prediction based on CALYPSO and theoretical calculation of mechanical and electrical properties of BAs compounds
|
Chen, Mei-Qi
|
|
|
243 |
C |
p.
|
artikel
|
| 32 |
Structure prediction and theoretical investigations of the ternary compound Cr22VC6
|
Potzel, Oliver
|
|
|
243 |
C |
p.
|
artikel
|
| 33 |
The reactive element effect: A first-principles study on CoCrFeNi high entropy alloy
|
Boakye, Dennis
|
|
|
243 |
C |
p.
|
artikel
|
| 34 |
Unraveling the influence of defects and morphology on TiSe2 properties from a DFT approach
|
Rosa, Guilherme Bonifácio
|
|
|
243 |
C |
p.
|
artikel
|
| 35 |
Very fast simulation of growth competition between columnar dendritic grains during melt pool solidification
|
Dollé, Quentin
|
|
|
243 |
C |
p.
|
artikel
|
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