| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio molecular dynamics study of interactions between isolated polyhedral oligomeric silsesquioxane trisilanols and aluminum
|
Choudhuri, Deep
|
|
|
239 |
C |
p.
|
artikel
|
| 2 |
A new progressive polycrystalline yield criterion for magnesium alloys
|
Xia, Dabiao
|
|
|
239 |
C |
p.
|
artikel
|
| 3 |
Atomic interactions at the interface between iron or iron fluoride, and sodium by the first-principles calculation
|
Namie, Masanari
|
|
|
239 |
C |
p.
|
artikel
|
| 4 |
Chemical library generation of polymer acceptors for organic solar cells with higher electron affinity
|
Alzahrani, Fatimah Mohammed A.
|
|
|
239 |
C |
p.
|
artikel
|
| 5 |
Computational characterization of novel nanostructured materials: A case study of NiCl 2
|
Kalika, Elizaveta B.
|
|
|
239 |
C |
p.
|
artikel
|
| 6 |
Corrigendum to “Functionalized carbophenes as high-capacity versatile gas adsorbents: An ab initio study” [Comput. Mater. Sci. 232 (2023) 112665]
|
Junkermeier, Chad E.
|
|
|
239 |
C |
p.
|
artikel
|
| 7 |
Corrosion behavior of droplet moving on metal copper surfaces: A reactive molecular dynamics simulation investigation
|
Zhao, Can
|
|
|
239 |
C |
p.
|
artikel
|
| 8 |
Deep Potential fitting and mechanical properties study of MgAlSi alloy
|
Zhu, Chang-sheng
|
|
|
239 |
C |
p.
|
artikel
|
| 9 |
DFT-1/2 for ionic insulators: Impact of self-energy potential on band gap correction
|
Ai, Zhengwei
|
|
|
239 |
C |
p.
|
artikel
|
| 10 |
Editorial Board
|
|
|
|
239 |
C |
p.
|
artikel
|
| 11 |
Effect of Mg content on Cu precipitation behavior in Al-Cu-Mg ternary alloy by molecular dynamics simulation
|
Chen, Yufeng
|
|
|
239 |
C |
p.
|
artikel
|
| 12 |
Effects of grain boundaries and quasi-plastic deformation in shocked bi-crystal boron carbide nanopillars
|
Yue, Zhen
|
|
|
239 |
C |
p.
|
artikel
|
| 13 |
Enhancing understanding metal matrix composites through molecular dynamics simulation: A comprehensive review
|
Zhao, Chentong
|
|
|
239 |
C |
p.
|
artikel
|
| 14 |
First-principles study on structural, electronic, and optical properties of mixed alloys of Cs2Ag(SbxBi1−x)Br6 double perovskites for optoelectronic applications
|
Thatribud, Abdulmutta
|
|
|
239 |
C |
p.
|
artikel
|
| 15 |
From anti-Arrhenius to Arrhenius behavior in a dislocation-obstacle bypass: Atomistic simulations and theoretical investigation
|
Nahavandian, Mohammadhossein
|
|
|
239 |
C |
p.
|
artikel
|
| 16 |
Hydrogen adsorption on α-Fe2O3 nanorods: A molecular dynamics simulation study
|
Yang, Yuanwei
|
|
|
239 |
C |
p.
|
artikel
|
| 17 |
Machine learning assisted prediction of band gaps and designing of new polymers for photodetectors: A complete pipeline
|
Alzahrani, Fatimah Mohammed A.
|
|
|
239 |
C |
p.
|
artikel
|
| 18 |
Machine learning assisted prediction of the phonon cutoff frequency of ABO3 perovskite materials
|
Gong, Chen
|
|
|
239 |
C |
p.
|
artikel
|
| 19 |
Mechanical and viscoelastic characterization of Al2O3 based polymer nanocomposites: An experimental and molecular dynamics simulation approach
|
Ain, Qurat Ul
|
|
|
239 |
C |
p.
|
artikel
|
| 20 |
Mechanical effects of Cr and V substitutions in AlFe2B2 by first-principles calculations
|
Atalay, Ahmet Sefa
|
|
|
239 |
C |
p.
|
artikel
|
| 21 |
Micromagnetic simulation of NdFeB considering spatial–temporal correction
|
Zheng, Xinyu
|
|
|
239 |
C |
p.
|
artikel
|
| 22 |
Natural-like generation of grain boundary models and the combined effects of microstructural elements and lithiation on the plastic behavior of TiO2: A computational study
|
Okamoto, Takuma
|
|
|
239 |
C |
p.
|
artikel
|
| 23 |
Neural network molecular dynamics study of LiGe2(PO4)3: Investigation of structure
|
Balyakin, I.A.
|
|
|
239 |
C |
p.
|
artikel
|
| 24 |
Phase prediction of high-entropy alloys based on machine learning and an improved information fusion approach
|
Chen, Cun
|
|
|
239 |
C |
p.
|
artikel
|
| 25 |
Quantifying the energy of vacancy mediated diffusion of solute Cu, Mg, Ag and Zn atoms in an aluminum Matrix: An insight from ab initio calculations
|
Thomas, G.
|
|
|
239 |
C |
p.
|
artikel
|
| 26 |
Reinforce crystal material property prediction with comprehensive message passing via deep graph networks
|
Zhou, Yuling
|
|
|
239 |
C |
p.
|
artikel
|
| 27 |
Short-range order effects on the thermodynamic behavior of Al x CoCrFeNi high-entropy alloys
|
Hasan, Md Abdullah Al
|
|
|
239 |
C |
p.
|
artikel
|
| 28 |
Surface stability and morphological transformations of CsPbI3
|
Laranjeira, José A.S.
|
|
|
239 |
C |
p.
|
artikel
|
| 29 |
Systematic high-throughput exploration of quaternary M′2M″AlB4 phases
|
Carlsson, Adam
|
|
|
239 |
C |
p.
|
artikel
|
| 30 |
Theoretical exploration of band gap error dependency on band gap size in density functional theory Calculations: CdTe and GeTe as representative cases of two band structure semiconductor types
|
Sun, Qingde
|
|
|
239 |
C |
p.
|
artikel
|
| 31 |
Theoretical exploration of ternary nitrides for high-efficiency ferroelectric photovoltaics
|
Lai, Guo-Xia
|
|
|
239 |
C |
p.
|
artikel
|
| 32 |
The trapping effect of transitional metals on oxygen in Mo from first-principles calculations
|
Pan, Caifu
|
|
|
239 |
C |
p.
|
artikel
|
| 33 |
Validation workflow for machine learning interatomic potentials for complex ceramics
|
Ghaffari, Kimia
|
|
|
239 |
C |
p.
|
artikel
|
| 34 |
What leads to direct epoxidation? An exhaustive DFT investigation of electrophilic oxygen mediated epoxidation of ethylene on Ag(100)
|
Nair, Aathira
|
|
|
239 |
C |
p.
|
artikel
|
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