| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio study of the laser-induced ultrafast spin dynamics on Ni 4 @C40H34 carbon cross
|
Barhoumi, Mohamed
|
|
|
248 |
C |
p.
|
artikel
|
| 2 |
Accelerating phase-field simulation of multi-component alloy solidification by shallow artificial neural network
|
Gong, Tongzhao
|
|
|
248 |
C |
p.
|
artikel
|
| 3 |
Accelerating the identification of stable configurations in mixed-anion perovskite materials
|
Zhu, Chunwei
|
|
|
248 |
C |
p.
|
artikel
|
| 4 |
A DFT study of the ternary metal chalcogenides (XAlS2) materials for photovoltaic and high-temperature applications
|
Maphanga, Regina
|
|
|
248 |
C |
p.
|
artikel
|
| 5 |
A divide-and-conquer solution for the closest-pair problem in computer-aided MOF assembly
|
Li, Hui
|
|
|
248 |
C |
p.
|
artikel
|
| 6 |
A microscopic theory for the calculation of magnetic field induction of nanowires
|
Tawfik, Sherif Abdulkader
|
|
|
248 |
C |
p.
|
artikel
|
| 7 |
A multi-objective optimization to characterize the diffusion of nanocavities in tungsten
|
De Backer, Andrée
|
|
|
248 |
C |
p.
|
artikel
|
| 8 |
Chemical short-range order and its influence on selected properties of non-dilute random alloys
|
Mubassira, Subah
|
|
|
248 |
C |
p.
|
artikel
|
| 9 |
Consolidated database of high entropy materials (COD’HEM): An open online database of high entropy materials
|
Singh, Mohit
|
|
|
248 |
C |
p.
|
artikel
|
| 10 |
3D Denoising Diffusion Probabilistic Models for 3D microstructure image generation of fuel cell electrodes
|
Bentamou, Abdelouahid
|
|
|
248 |
C |
p.
|
artikel
|
| 11 |
Developing interatomic potentials for complex concentrated alloys of Cu, Ti, Ni, Cr, Co, Al, Fe, and Mn
|
Sharifi, Hamid
|
|
|
248 |
C |
p.
|
artikel
|
| 12 |
Editorial Board
|
|
|
|
248 |
C |
p.
|
artikel
|
| 13 |
Effect of functionalization on properties of Scandium-based MXenes: A DFT study
|
Pandey, Atul
|
|
|
248 |
C |
p.
|
artikel
|
| 14 |
Effects of different transition metal elements on the thermodynamic properties of thorium-based carbide nuclear fuels: A first-principles study
|
Li, Jia
|
|
|
248 |
C |
p.
|
artikel
|
| 15 |
Effects of the anchoring group of benzophenone-based passivating molecules on the interfacial properties of perovskite
|
Zhao, Qingxia
|
|
|
248 |
C |
p.
|
artikel
|
| 16 |
Electronic structure, lattice dynamics and superconductivity of CaPtSi polymorphs using first-principles calculations
|
Singh, Surender
|
|
|
248 |
C |
p.
|
artikel
|
| 17 |
Energetic and structural stability of vacancy clusters in Al under external stress conditions
|
Zhang, Yuan-Ye
|
|
|
248 |
C |
p.
|
artikel
|
| 18 |
Ensemble learning predicts glass-forming ability under imbalanced datasets
|
Cheng, Duan-jie
|
|
|
248 |
C |
p.
|
artikel
|
| 19 |
Evaluating inclination-dependent anisotropic grain boundary energies: Bayesian data assimilation approach using molecular dynamics and phase-field simulations
|
Fujiwara, Tomoo
|
|
|
248 |
C |
p.
|
artikel
|
| 20 |
Exploring molecular dynamics investigations in PLA-based systems: A comprehensive review
|
Gade, Hrushikesh M.
|
|
|
248 |
C |
p.
|
artikel
|
| 21 |
First-principles calculations on structural stability and electronic properties of the Strontium-Argon System at High Pressure
|
Liu, Xu
|
|
|
248 |
C |
p.
|
artikel
|
| 22 |
Graph convolutional network-based unsupervised learning of percolation transition
|
Cha, Moon-Hyun
|
|
|
248 |
C |
p.
|
artikel
|
| 23 |
High-throughput screening of novel silicon allotropes in Fmmm phase with unique electronic physical performances and potential photovoltaic applications
|
Jia, Min
|
|
|
248 |
C |
p.
|
artikel
|
| 24 |
Interfacial electronic characteristics of the ferroelectric In2Se3/GeC heterojunction and the design of switching devices
|
Zhang, Z.S.
|
|
|
248 |
C |
p.
|
artikel
|
| 25 |
Investigating the effect of Cu 2 + sorption in montmorillonite using density functional theory and molecular dynamics simulations
|
Pedram, Yalda
|
|
|
248 |
C |
p.
|
artikel
|
| 26 |
Investigation of the mechanical properties of C-S-H and α-Fe2O3/Fe3O4 interfaces: A reactive molecular dynamics study
|
Cao, Jie
|
|
|
248 |
C |
p.
|
artikel
|
| 27 |
Lithiated single-layer holey Mo 8 S12: Electronic, magnetic and vibrational characteristics
|
Tan, F.
|
|
|
248 |
C |
p.
|
artikel
|
| 28 |
Machine learning interatomic potential for friction study in silicon and molybdenum disulfide
|
Wan, Shujia
|
|
|
248 |
C |
p.
|
artikel
|
| 29 |
Metamaterials based on hyperbolic-graphene composite: A pathway from positive to negative refractive index at terahertz
|
Nguyen, Hai Anh
|
|
|
248 |
C |
p.
|
artikel
|
| 30 |
Microstructure-informed machine learning for understanding corrosion resistance in structural alloys through fusion with experimental studies
|
Rahman, Md Wahidur
|
|
|
248 |
C |
p.
|
artikel
|
| 31 |
Molecular statistics: A novel computationally efficient modeling approach to simulate thermodynamic properties of solid materials up to the melting point
|
Feyen, Vincent
|
|
|
248 |
C |
p.
|
artikel
|
| 32 |
Nanolevel friction behavior of carbon nanotube/epoxy nanocomposite coating under the effect of different temperature using molecular dynamics simulation
|
Zhang, Yijia
|
|
|
248 |
C |
p.
|
artikel
|
| 33 |
Numerical investigation of bubble dynamics in ageing foams using a phase-field model
|
Holland-Cunz, Jana
|
|
|
248 |
C |
p.
|
artikel
|
| 34 |
Numerous novel magnetic semiconductors predicted through the substitution of rare earth elements
|
Liu, Zhixuan
|
|
|
248 |
C |
p.
|
artikel
|
| 35 |
On piezoelectricity in Moiré nitridanes
|
Kochaev, Aleksey
|
|
|
248 |
C |
p.
|
artikel
|
| 36 |
Oxygen grain-boundary segregation in HCP Ti — Computational investigations using an atomic cluster expansion potential
|
Zhang, Buyu
|
|
|
248 |
C |
p.
|
artikel
|
| 37 |
Phase field investigation on the eutectoid transformation of Fe-1.05 wt%C alloy
|
Sun, Xiaolong
|
|
|
248 |
C |
p.
|
artikel
|
| 38 |
Phase-field-simulation of the static recrystallization and grain growth kinetics of ultrafine-grained aluminum processed by high pressure torsion extrusion
|
Abramova, Olena
|
|
|
248 |
C |
p.
|
artikel
|
| 39 |
Physical encoding improves OOD performance in deep learning materials property prediction
|
Fu, Nihang
|
|
|
248 |
C |
p.
|
artikel
|
| 40 |
Pitfalls of exchange–correlation functionals in description of magnetism: Cautionary tale of the FeRh alloy
|
Pandey, Shishir Kumar
|
|
|
248 |
C |
p.
|
artikel
|
| 41 |
Prediction of TMCCs@MoS2 heterostructures with homogeneous surface terminations as promising anodes for sodium and potassium ion batteries
|
Hou, Yuxuan
|
|
|
248 |
C |
p.
|
artikel
|
| 42 |
Structural, electronic and piezoelectric properties of diamane-like Janus C2BNHF
|
Yu, Qiyuan
|
|
|
248 |
C |
p.
|
artikel
|
| 43 |
Study of ReaxFF molecular dynamics simulation about chemical reactions mechanisms of magnesium-aluminium spinel polishing
|
Zhao, Tianchen
|
|
|
248 |
C |
p.
|
artikel
|
| 44 |
Temperature and strain induced switching in the thermal expansion behaviours of 2D SiH and GeH monolayers: An account from first-principle DFT and ab initio molecular dynamics studies
|
Banik, Rati Ray
|
|
|
248 |
C |
p.
|
artikel
|
| 45 |
The potential of covalent organic frameworks to act as mechanical metamaterials
|
Muscat, G.A.
|
|
|
248 |
C |
p.
|
artikel
|
| 46 |
Thermal radiation property of semi-Dirac system and its modulation by antiferromagnetic exchange field
|
Cheng, Hong-Liang
|
|
|
248 |
C |
p.
|
artikel
|
| 47 |
Thermal stability of monolayer fullerene networks: A molecular dynamics study with machine-learning potential
|
Alekseev, Daniil
|
|
|
248 |
C |
p.
|
artikel
|
| 48 |
Vacancy patterns in nitride precipitates and implication to hydrogen trapping and diffusion in high strength steels
|
Cui, Ziqi
|
|
|
248 |
C |
p.
|
artikel
|
| 49 |
Who are the survivors? An investigation of long-time grain growth
|
Zöllner, D.
|
|
|
248 |
C |
p.
|
artikel
|
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