| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio approaches to high-entropy alloys: a comparison of CPA, SQS, and supercell methods
|
Karabin, Mariia
|
|
|
57 |
23 |
p. 10677-10690
|
artikel
|
| 2 |
Accelerated screening of functional atomic impurities in halide perovskites using high-throughput computations and machine learning
|
Mannodi-Kanakkithodi, Arun
|
|
|
57 |
23 |
p. 10736-10754
|
artikel
|
| 3 |
A data-driven machine learning approach to predict the hardenability curve of boron steels and assist alloy design
|
Geng, Xiaoxiao
|
|
|
57 |
23 |
p. 10755-10768
|
artikel
|
| 4 |
A powerful approach to develop nitrogen-doped graphene sheets: theoretical and experimental framework
|
Vemuri, Suresh Kumar
|
|
|
57 |
23 |
p. 10714-10723
|
artikel
|
| 5 |
Bottom-up coarse-grain modeling of nanoscale shear bands in shocked α-RDX
|
Izvekov, Sergei
|
|
|
57 |
23 |
p. 10627-10648
|
artikel
|
| 6 |
Delineating the effect of substituent and π-bridge flip on the photophysical properties of pyrene derivatives: answers from DFT/TD-DFT calculations
|
Panneerselvam, Murugesan
|
|
|
57 |
23 |
p. 10724-10735
|
artikel
|
| 7 |
Dissociating the phononic, magnetic and electronic contributions to thermal conductivity: a computational study in alpha-iron
|
Nikolov, S.
|
|
|
57 |
23 |
p. 10535-10548
|
artikel
|
| 8 |
Drug repurposing for SARS-CoV-2: a high-throughput molecular docking, molecular dynamics, machine learning, and DFT study
|
Kashyap, Jatin
|
|
|
57 |
23 |
p. 10780-10802
|
artikel
|
| 9 |
Estimation of fatigue crack initiation in the very high cycle fatigue regime for AA7075-T6 alloy using crystal plasticity finite element method
|
Li, Bin
|
|
|
57 |
23 |
p. 10649-10663
|
artikel
|
| 10 |
Insights into structural difference between sodium polyacrylate PAA and sodium polymethacrylate PMA in salt solutions investigated by molecular simulations
|
Gupta, Abhishek Kumar
|
|
|
57 |
23 |
p. 10569-10584
|
artikel
|
| 11 |
Investigation of structure and dynamics of water confined between hybrid layered materials of graphene, boron nitride, and molybdenum disulfide
|
Sose, Abhishek T.
|
|
|
57 |
23 |
p. 10517-10534
|
artikel
|
| 12 |
Multi-scale modeling of solute atom strengthening using 3D discrete dislocation dynamics
|
Siddique, Abu Bakar
|
|
|
57 |
23 |
p. 10613-10626
|
artikel
|
| 13 |
Phase-field approach to simulate BCC-B2 phase separation in the AlnCrFe2Ni2 medium-entropy alloy
|
Coutinho, Yuri Amorim
|
|
|
57 |
23 |
p. 10600-10612
|
artikel
|
| 14 |
Phase-field dislocation modeling of cross-slip
|
Fey, Lauren T. W.
|
|
|
57 |
23 |
p. 10585-10599
|
artikel
|
| 15 |
Realizing high thermoelectric performance in p-type RbZn4P3 Zintl compound: a first-principles investigation
|
Sangeeta,
|
|
|
57 |
23 |
p. 10691-10701
|
artikel
|
| 16 |
Recent advances in computational materials design: methods, applications, algorithms, and informatics
|
Pilania, Ghanshyam
|
|
|
57 |
23 |
p. 10471-10474
|
artikel
|
| 17 |
Review of computational approaches to predict the thermodynamic stability of inorganic solids
|
Bartel, Christopher J.
|
|
|
57 |
23 |
p. 10475-10498
|
artikel
|
| 18 |
Strong Zeeman splitting in orbital-hybridized valleytronic interfaces
|
Hartman, Steven T.
|
|
|
57 |
23 |
p. 10664-10676
|
artikel
|
| 19 |
The effect of Cr alloying on defect migration at Ni grain boundaries
|
Uberuaga, Blas P.
|
|
|
57 |
23 |
p. 10499-10516
|
artikel
|
| 20 |
The numerical research on the effect of ultrasonic field on metallic powders produced by the ultrasonic-assisted electrical discharge process
|
Lin, Faming
|
|
|
57 |
23 |
p. 10769-10779
|
artikel
|
| 21 |
Ultralow diffusion barrier of double transition metal MoWC monolayer as Li-ion battery anode
|
Mehta, Veenu
|
|
|
57 |
23 |
p. 10702-10713
|
artikel
|
| 22 |
Virtual texture analysis to investigate the deformation mechanisms in metal microstructures at the atomic scale
|
Mishra, Avanish
|
|
|
57 |
23 |
p. 10549-10568
|
artikel
|
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