| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio calculations and empirical potential assessments of the energy and structure of symmetric tilt grain boundaries in tungsten
|
Zheng, Xue-Ru
|
|
|
229 |
C |
p.
|
artikel
|
| 2 |
A comparative study of two numerical approaches for solving Kim–Kim–Suzuki phase-field models
|
Bognarova, Xueyang
|
|
|
229 |
C |
p.
|
artikel
|
| 3 |
A comparison of ligament geometries in real and computer-generated nanoporous gold based on cross-section descriptors
|
Richert, C.
|
|
|
229 |
C |
p.
|
artikel
|
| 4 |
A data-driven low-cycle fatigue life prediction model for nickel-based superalloys
|
Xu, Luopeng
|
|
|
229 |
C |
p.
|
artikel
|
| 5 |
A free-energy-based and interfacially consistent phase-field model for solid-state sintering without artificial void generation
|
Yang, Qingcheng
|
|
|
229 |
C |
p.
|
artikel
|
| 6 |
A hybrid off-lattice kinetic Monte Carlo/molecular dynamics method for amorphous thin film growth
|
Ntioudis, Stavros
|
|
|
229 |
C |
p.
|
artikel
|
| 7 |
An accelerated strategy to characterize mechanical properties of polymer composites using the ensemble learning approach
|
Esmaeili, Hamed
|
|
|
229 |
C |
p.
|
artikel
|
| 8 |
Analytical characterization of the dynamic response of viscoelastic metamaterials
|
Valiya Valappil, Sabiju
|
|
|
229 |
C |
p.
|
artikel
|
| 9 |
Anisotropic deformation mechanisms of rolling-textured Zircaloy-4 alloy by a crystal plasticity model
|
Zan, X.D.
|
|
|
229 |
C |
p.
|
artikel
|
| 10 |
An isotropic viscoelastic phase field fracture model for flexural loading of freshwater columnar ice
|
Montmayeur, Olivier
|
|
|
229 |
C |
p.
|
artikel
|
| 11 |
Atomistic modeling of Mg-Al-Zn solid–liquid interfacial free energy
|
Sun, Yuchu
|
|
|
229 |
C |
p.
|
artikel
|
| 12 |
Atomistic simulation of hardening in bcc iron-based alloys caused by nanoprecipitates
|
Karavaev, A.V.
|
|
|
229 |
C |
p.
|
artikel
|
| 13 |
Coinage metals doped 1T′ WS2 as efficient bifunctional electrocatalyst towards ORR and HER: A first principles study
|
Das, Arnab
|
|
|
229 |
C |
p.
|
artikel
|
| 14 |
Complicated point defects in monolayer Ga2S3: stability, midgap states and magnetism
|
Wang, Yue-Yi
|
|
|
229 |
C |
p.
|
artikel
|
| 15 |
Composition design of high-performance copper alloy by coupling artificial neural network and genetic algorithm
|
Liu, Kang
|
|
|
229 |
C |
p.
|
artikel
|
| 16 |
Computationally guided epitaxial synthesis of (Sr/Ba)MnO 3 films on (Sr/Ba)TiO 3 substrates
|
Zhou, Catherine
|
|
|
229 |
C |
p.
|
artikel
|
| 17 |
Computational studies of impurity migration during induction stirring of molten uranium
|
Singh, Rajesh K.
|
|
|
229 |
C |
p.
|
artikel
|
| 18 |
Critical dehydrogenation steps of perhydro- N -ethylcarbazole on Ru(0001) surface
|
Tang, Chunguang
|
|
|
229 |
C |
p.
|
artikel
|
| 19 |
Development of a machine-learning interatomic potential for uranium under the moment tensor potential framework
|
Chen, Hongjian
|
|
|
229 |
C |
p.
|
artikel
|
| 20 |
Directed message passing based on attention for prediction of molecular properties
|
Chen, Gong
|
|
|
229 |
C |
p.
|
artikel
|
| 21 |
Editorial Board
|
|
|
|
229 |
C |
p.
|
artikel
|
| 22 |
Effect of Cu and Mg co-segregation on the strength of the Al grain boundaries: A molecular dynamics simulation
|
Cui, Yawen
|
|
|
229 |
C |
p.
|
artikel
|
| 23 |
Electronic and optical properties of Be2C/graphene heterojunction from first-principles calculations
|
Wang, Danni
|
|
|
229 |
C |
p.
|
artikel
|
| 24 |
Exploiting the use of deep learning techniques to identify phase separation in self-assembled microstructures with localized graphene domains in epoxy blends
|
Kamble, Anuradha
|
|
|
229 |
C |
p.
|
artikel
|
| 25 |
First-principles explain the anodic dissolution corrosion of stainless steel surface
|
Li, Yufei
|
|
|
229 |
C |
p.
|
artikel
|
| 26 |
First-principles investigation of hydrogen interaction with Cu/WC interface
|
Zhang, Peipei
|
|
|
229 |
C |
p.
|
artikel
|
| 27 |
First-principles study of interfaces in Al/SiC metal-matrix composite system
|
Zhang, Feng
|
|
|
229 |
C |
p.
|
artikel
|
| 28 |
First principles study on the structural, electronic, and thermophysical properties of BiFeO3
|
Kharatmol, R.N.
|
|
|
229 |
C |
p.
|
artikel
|
| 29 |
Four-phonon scattering significantly reduces the predicted lattice thermal conductivity in penta-graphene: A machine learning-assisted investigation
|
Wang, Yifan
|
|
|
229 |
C |
p.
|
artikel
|
| 30 |
Grand canonical DFT based constant charge method for electrochemical deuterium/hydrogen evolution reaction micro-kinetics on Pt (111)
|
Wang, Shibin
|
|
|
229 |
C |
p.
|
artikel
|
| 31 |
Influence of potential contaminants on I2 and CH3I adsorption onto zeolitic imidazolate frameworks (ZIFs) using GCMC simulations
|
Tong, Dayin
|
|
|
229 |
C |
p.
|
artikel
|
| 32 |
Investigating the effect of slip and strain on electron transport in bilayer hydrogenated graphene-like borophene
|
Ghaffari, Vahid
|
|
|
229 |
C |
p.
|
artikel
|
| 33 |
kMCpy: A python package to simulate transport properties in solids with kinetic Monte Carlo
|
Deng, Zeyu
|
|
|
229 |
C |
p.
|
artikel
|
| 34 |
Linear-scaling density functional theory (DFT) simulations of point, Frenkel and Schottky defects in CeO2
|
Anwar, Nabeel
|
|
|
229 |
C |
p.
|
artikel
|
| 35 |
Machine learning based approach to predict ductile damage model parameters for polycrystalline metals
|
Blaschke, D.N.
|
|
|
229 |
C |
p.
|
artikel
|
| 36 |
Martensite Variant Identification Method for shape memory alloys by using graph neural network
|
Tseng, Yi-Ming
|
|
|
229 |
C |
p.
|
artikel
|
| 37 |
Meso-timescale atomistic simulations on coalescence process of He bubbles in Fe by SEAKMC method
|
Yamamoto, Y.
|
|
|
229 |
C |
p.
|
artikel
|
| 38 |
Miakhs carbon allotropes: Three novel two-dimensional carbon allotropes with sp 2 + sp 3 hybridized network
|
Ghorbanali, Saeed
|
|
|
229 |
C |
p.
|
artikel
|
| 39 |
Micelle conformation of sodium alkyl sulfate surfactants with different hydrophobic chain length: A molecular dynamics study
|
Zhao, Hongxia
|
|
|
229 |
C |
p.
|
artikel
|
| 40 |
Modeling solute-grain boundary interactions in a bcc Ti-Mo alloy using density functional theory
|
Umashankar, Hariharan
|
|
|
229 |
C |
p.
|
artikel
|
| 41 |
Molecular dynamics study on the thermal conductivity and ballistic resistance of twisted graphene
|
Sun, Weifu
|
|
|
229 |
C |
p.
|
artikel
|
| 42 |
Polymeric nitrogen in alkaline earth metal N-rich nitrides (MN2, M = Be, Mg, Ca, Sr, and Ba): A first-principles study
|
Lin, Jiani
|
|
|
229 |
C |
p.
|
artikel
|
| 43 |
Prediction of grain size distribution in microstructure of polycrystalline materials using one dimensional convolutional neural network (1D-CNN)
|
Padhan, Manas Kumar
|
|
|
229 |
C |
p.
|
artikel
|
| 44 |
Prediction of potential energy profiles of molecular dynamic simulation by graph convolutional networks
|
Noda, Kota
|
|
|
229 |
C |
p.
|
artikel
|
| 45 |
Simulation of dendritic grain structures with Cellular Automaton–Parabolic Thick Needle model
|
Wu, Y.
|
|
|
229 |
C |
p.
|
artikel
|
| 46 |
Simulation studies of the stability and growth kinetics of Pt-Sn phases using a machine learning interatomic potential
|
Shi, Guo-Yong
|
|
|
229 |
C |
p.
|
artikel
|
| 47 |
Structural and elastic properties of perovskite HoMnO3 crystal structures from ab-initio calculations
|
Balkoulga, Joël Martial
|
|
|
229 |
C |
p.
|
artikel
|
| 48 |
Systemic approach in the study of the properties and pressure-induced structural transformations in TaN: First-principles molecular dynamics simulations
|
Ivashchenko, V.I.
|
|
|
229 |
C |
p.
|
artikel
|
| 49 |
The basic physical properties of Li2MnO3 and LiMn2O4 cathode materials
|
Xu, Jialiang
|
|
|
229 |
C |
p.
|
artikel
|
| 50 |
Theoretical investigations of hardness in hexaborides ReB6 (Re = La, Ce, Nd) compounds and their solid solutions, La1− x CexB6 and Nd1− x CexB6: A DFT + U + SO study
|
Bellahcene, Nafissa
|
|
|
229 |
C |
p.
|
artikel
|
| 51 |
Understanding and control of Zener pinning via phase field and ensemble learning
|
Manna, Sukriti
|
|
|
229 |
C |
p.
|
artikel
|
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