| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab-initio and Monte Carlo studies of magnetic and magnetocaloric properties of antiperovskite Mn 3 AlN
|
Kerrai, Hamza
|
|
|
232 |
C |
p.
|
artikel
|
| 2 |
Ab-initio study of quaternary Heusler alloys LiAEFeSb (AE = Be, Mg, Ca, Sr or Ba) and prediction of half-metallicity in LiSrFeSb and LiBaFeSb
|
Sharma, Jay Kumar
|
|
|
232 |
C |
p.
|
artikel
|
| 3 |
A parametric study into the influence of Taylor-type scale-bridging artifacts on accuracy of multi-level crystal plasticity finite element models for Mg alloys
|
Weiss, Jacob
|
|
|
232 |
C |
p.
|
artikel
|
| 4 |
Atomistic mechanism of AlCu thin film alloy growth on trenched Si substrate
|
Lablali, M.
|
|
|
232 |
C |
p.
|
artikel
|
| 5 |
Ballistic properties of highly stretchable graphene kirigami pyramid
|
Moura, Alirio
|
|
|
232 |
C |
p.
|
artikel
|
| 6 |
Computational modeling of grain boundary segregation: A review
|
Hu, Chongze
|
|
|
232 |
C |
p.
|
artikel
|
| 7 |
Corrigendum to “Chlorinated phosphorene for energy application” [Comput. Mater. Sci. 231 (2024) 112625]
|
Hassani, Nasim
|
|
|
232 |
C |
p.
|
artikel
|
| 8 |
DA-VEGAN: Differentiably Augmenting VAE-GAN for microstructure reconstruction from extremely small data sets
|
Zhang, Yichi
|
|
|
232 |
C |
p.
|
artikel
|
| 9 |
Deep learning interatomic potential for thermal and defect behaviour of aluminum nitride with quantum accuracy
|
Li, Tao
|
|
|
232 |
C |
p.
|
artikel
|
| 10 |
Development of an interatomic potential for L12 precipitates in Fe–Ni–Al alloys
|
Hayakawa, Sho
|
|
|
232 |
C |
p.
|
artikel
|
| 11 |
DFT study on zeolites’ intrinsic Brønsted acidity: The case of BEA
|
Gueci, Laura
|
|
|
232 |
C |
p.
|
artikel
|
| 12 |
Editorial Board
|
|
|
|
232 |
C |
p.
|
artikel
|
| 13 |
Effect of alloying elements on interfacial properties and mechanical behavior of Mg/WC systems: A first-principles study
|
Li, Xiaohan
|
|
|
232 |
C |
p.
|
artikel
|
| 14 |
Electronic and structural properties of hydrogen adsorption on γ-Graphyne and γ-BNyne
|
Quej, C.
|
|
|
232 |
C |
p.
|
artikel
|
| 15 |
First principles study of quantum dots-sensitized solar cells using Type-II core/shell quantum dots as efficient sensitizers
|
Du, Ning
|
|
|
232 |
C |
p.
|
artikel
|
| 16 |
Functionalized carbophenes as high-capacity versatile gas adsorbents: An ab initio study
|
Junkermeier, Chad E.
|
|
|
232 |
C |
p.
|
artikel
|
| 17 |
Graph neural networks for predicting structural stability of Cd- and Zn-doped γ -CsPbI3
|
Eremin, Roman A.
|
|
|
232 |
C |
p.
|
artikel
|
| 18 |
Illuminating the mechanical responses of amorphous boron nitride through deep learning: A molecular dynamics study
|
Ju, Shin-Pon
|
|
|
232 |
C |
p.
|
artikel
|
| 19 |
Insight into effect of high pressure on the structural, electronic, and optical properties of KH2PO4
|
Sun, Zhixin
|
|
|
232 |
C |
p.
|
artikel
|
| 20 |
Insights from symmetry: Improving machine-learned models for grain boundary segregation
|
Borges, Y.
|
|
|
232 |
C |
p.
|
artikel
|
| 21 |
Machine learning aided process design of Fe-Cr-Ni-Al/Ti multi-principal element alloys for excellent mechanical properties
|
Xu, Kang
|
|
|
232 |
C |
p.
|
artikel
|
| 22 |
Machine learning based models to investigate the thermoelectric performance of carbon nanotube-polyaniline nanocomposites
|
Ebrahimibagha, Dariush
|
|
|
232 |
C |
p.
|
artikel
|
| 23 |
Modeling of hysteretic response of porous piezo/ferroelectric ceramics
|
Stirbu, Radu Stefan
|
|
|
232 |
C |
p.
|
artikel
|
| 24 |
Modeling of solid solution strengthening in FCC alloys: Atomistic simulations, statistical models and elastic continuous approaches
|
Geslin, Pierre-Antoine
|
|
|
232 |
C |
p.
|
artikel
|
| 25 |
Molecular dynamics study on wetting behavior of aluminum plates with different surface energies by microstructure difference
|
Huang, Yuhua
|
|
|
232 |
C |
p.
|
artikel
|
| 26 |
Multiscale modeling of shape memory polymers foams nanocomposites
|
Salman, M.
|
|
|
232 |
C |
p.
|
artikel
|
| 27 |
O- and OH-induced dopant segregation in single atom alloy surfaces: A combined density functional theory and machine learning study
|
Hipolito, Anne Nicole P.
|
|
|
232 |
C |
p.
|
artikel
|
| 28 |
On the importance of Crystal Plasticity Finite Element discretisation for the identification of crack initiation in RCF using energy-based criteria
|
Yu, Xikai
|
|
|
232 |
C |
p.
|
artikel
|
| 29 |
Phase-field dislocation dynamics simulations of temperature-dependent glide mechanisms in niobium
|
Jones, M.R.
|
|
|
232 |
C |
p.
|
artikel
|
| 30 |
Phenomenon of anti-driving force during grain boundary migration
|
Yu, Tingting
|
|
|
232 |
C |
p.
|
artikel
|
| 31 |
Reaction mechanisms in hydrated magnesium silicate glass investigated by Ab-Initio methods and Metadynamics
|
Bouty, Olivier
|
|
|
232 |
C |
p.
|
artikel
|
| 32 |
Role of atomistic modeling in bioinspired materials design: A review
|
Zhang, Ning
|
|
|
232 |
C |
p.
|
artikel
|
| 33 |
Scrutinize the physical attributes of thermodynamically and elastically stable double perovskite oxides Ba2CdXO6 (X = Mo, U) for optoelectronics, photocatalytic and green technology
|
Murtaza, Hudabia
|
|
|
232 |
C |
p.
|
artikel
|
| 34 |
Self-supervised learning of spatiotemporal thermal signatures in additive manufacturing using reduced order physics models and transformers
|
Fernandez-Zelaia, Patxi
|
|
|
232 |
C |
p.
|
artikel
|
| 35 |
Site preference and elastic properties of L21-Ni2TiAl doped with refractory metal elements from first principles
|
Xie, Shuyi
|
|
|
232 |
C |
p.
|
artikel
|
| 36 |
Spline-based neural network interatomic potentials: Blending classical and machine learning models
|
Vita, Joshua A.
|
|
|
232 |
C |
p.
|
artikel
|
| 37 |
Tetragonal BN monolayer: A high-performance anode material for lithium-ion batteries
|
Xiong, Xin
|
|
|
232 |
C |
p.
|
artikel
|
| 38 |
The contribution of Cr and Ni to hydrogen absorption energy in Fe-Cr-Ni austenitic systems: A first-principles study
|
Moriyama, Junichiro
|
|
|
232 |
C |
p.
|
artikel
|
| 39 |
The electronic properties of C2N/antimonene heterostructure regulated by the horizontal and vertical strain, external electric field and interlayer twist
|
Zhang, Y.
|
|
|
232 |
C |
p.
|
artikel
|
| 40 |
The hardness and electrical conduction in TiB2 and MgB2: Computational insights
|
Zhang, Sitong
|
|
|
232 |
C |
p.
|
artikel
|
| 41 |
Theoretical insight on the effect of middle layer specifications on electronic properties of SnS2/MX2/SnS2 Trilayer heterostructure (M = Mo, w; X = S, Se, Te)
|
Tiwari, Aditya
|
|
|
232 |
C |
p.
|
artikel
|
| 42 |
Theoretical insights into the physical properties of a new 211 MAX phase V2ZnC under high pressure
|
Tian, Hui
|
|
|
232 |
C |
p.
|
artikel
|
| 43 |
Theoretically evaluating transition metal activated two-dimensional bilayer tetragonal AlN nanosheet for high-performance HER/OER/ORR electrocatalysts
|
Zhang, Kun
|
|
|
232 |
C |
p.
|
artikel
|
| 44 |
Towards automatic feature extraction and sample generation of grain structure by variational autoencoder
|
Ji, Ye
|
|
|
232 |
C |
p.
|
artikel
|
| 45 |
Tunable valley polarization in two-dimensional H-HfI2/T-VBrCl van der Waals heterostructure
|
Bai, Congling
|
|
|
232 |
C |
p.
|
artikel
|
| 46 |
Unveiling the CO 2 adsorption capabilities of biphenylene network monolayers through DFT calculations
|
Lima, K.A. Lopes
|
|
|
232 |
C |
p.
|
artikel
|
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