| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab-initio investigation of Er3+ defects in tungsten disulfide
|
López-Morales, Gabriel I.
|
|
|
210 |
C |
p.
|
artikel
|
| 2 |
Accelerated materials design using batch Bayesian optimization: A case study for solving the inverse problem from materials microstructure to process specification
|
Honarmandi, P.
|
|
|
210 |
C |
p.
|
artikel
|
| 3 |
A machine learning approach to predict thermal expansion of complex oxides
|
Peng, Jian
|
|
|
210 |
C |
p.
|
artikel
|
| 4 |
An atomistic study of self-accommodation martensite morphologies and microstructure evolution during forward and reverse martensitic transformations in single crystal and bicrystal NiTi alloys
|
Liu, S.
|
|
|
210 |
C |
p.
|
artikel
|
| 5 |
A new method for computing the anisotropic free energy of the crystal-melt interface
|
Wu, Lingkang
|
|
|
210 |
C |
p.
|
artikel
|
| 6 |
Are metal dopant and ligands efficient to optimize the adsorption rate of CH4, H2 and H2S on IRMOFs? Insights from factorial design
|
Rodrigues, Nailton M.
|
|
|
210 |
C |
p.
|
artikel
|
| 7 |
Atomistic characterisation of graphite oxidation and thermal decomposition mechanism under isothermal and Non-Isothermal heating scheme
|
De Cachinho Cordeiro, Ivan Miguel
|
|
|
210 |
C |
p.
|
artikel
|
| 8 |
Atomistic simulations of mechanical properties and fracture of graphene: A review
|
Torkaman-Asadi, M.A.
|
|
|
210 |
C |
p.
|
artikel
|
| 9 |
Automated semantic segmentation of NiCrBSi-WC optical microscopy images using convolutional neural networks
|
Rose, Dylan
|
|
|
210 |
C |
p.
|
artikel
|
| 10 |
Band topology resisted spin-state evolution of perovskite ACoO 3 (A = Ca, Sr) under pressure
|
Sukserm, Akkarach
|
|
|
210 |
C |
p.
|
artikel
|
| 11 |
Bayesian calibration of strength model parameters from Taylor impact data
|
Rivera, David
|
|
|
210 |
C |
p.
|
artikel
|
| 12 |
Calculating the Raman signal beyond perturbation theory for a diatomic molecular crystal
|
Cooke, Peter I.C.
|
|
|
210 |
C |
p.
|
artikel
|
| 13 |
Calculation of thermomagnetic properties using first-principles density functional theory
|
Rezaei, S. Emad
|
|
|
210 |
C |
p.
|
artikel
|
| 14 |
Changing your tune on catalytic efficiency: Tuning Cr concentration in La0.3Sr0.7Fe1-xCrxO3-δ perovskite as a cathode in solid oxide electrolysis cell
|
Fidelsky Kozokaro, Vicky
|
|
|
210 |
C |
p.
|
artikel
|
| 15 |
Comparison of three state-of-the-art crystal plasticity based deformation twinning models for magnesium alloys
|
Cheng, Jiahao
|
|
|
210 |
C |
p.
|
artikel
|
| 16 |
Competitive growth of diverging columnar grains during directional solidification: A three-dimensional phase-field study
|
Guo, Chunwen
|
|
|
210 |
C |
p.
|
artikel
|
| 17 |
Concurrent model for sharp and progressive columnar to equiaxed transitions validated by directional solidification experiments processed in microgravity conditions
|
Mooney, Robin P.
|
|
|
210 |
C |
p.
|
artikel
|
| 18 |
Conversion of stacking fault tetrahedra to bubbles in dual (Kr, He)-beam irradiated copper
|
Annadanam, Rayaprolu Goutham Sreekar
|
|
|
210 |
C |
p.
|
artikel
|
| 19 |
DefAP: A Python code for the analysis of point defects in crystalline solids
|
Neilson, William D.
|
|
|
210 |
C |
p.
|
artikel
|
| 20 |
Density functional theory and molecular dynamics simulation of the corrosive particle diffusion in pyrimidine and its derivatives films
|
Obot, I.B.
|
|
|
210 |
C |
p.
|
artikel
|
| 21 |
Direct space approach in action: Challenging structure solution of microcrystalline materials using the EXPO software
|
Cuocci, Corrado
|
|
|
210 |
C |
p.
|
artikel
|
| 22 |
Discovery of direct band gap perovskites for light harvesting by using machine learning
|
Rath, Smarak
|
|
|
210 |
C |
p.
|
artikel
|
| 23 |
3D pattern formation from coupled Cahn-Hilliard and Swift-Hohenberg equations: Morphological phases transitions of polymers, bock and diblock copolymers
|
Martínez-Agustín, F.
|
|
|
210 |
C |
p.
|
artikel
|
| 24 |
Dynamic stability of CNTs-reinforced non-uniform composite beams under axial excitation loading
|
Yuan, Wei-bin
|
|
|
210 |
C |
p.
|
artikel
|
| 25 |
Editorial Board
|
|
|
|
210 |
C |
p.
|
artikel
|
| 26 |
Electronic and magnetic properties of sub-unit cell α-Fe2O3 films on the α-Al2O3 (0001) substrate
|
Niu, Jiajia
|
|
|
210 |
C |
p.
|
artikel
|
| 27 |
Elucidating the influence of native defects on electrical and optical properties in semiconducting oxides: An experimental and theoretical investigation
|
Pandey, Shashi
|
|
|
210 |
C |
p.
|
artikel
|
| 28 |
Ensemble-based machine learning models for phase prediction in high entropy alloys
|
Mishra, Aayesha
|
|
|
210 |
C |
p.
|
artikel
|
| 29 |
First-principles analysis of the grain boundary segregation of transition metal alloying elements in γFe
|
Ito, Kazuma
|
|
|
210 |
C |
p.
|
artikel
|
| 30 |
First-principles calculations of (001) α -Al//(001) θ' interface in Al-Cu alloys: Atomic structure, bonding strength, stability and electronic properties
|
Chen, Xiangkai
|
|
|
210 |
C |
p.
|
artikel
|
| 31 |
First-principles investigations of Zr-based quaternary Heusler alloys for spintronic and thermoelectric applications
|
Alqurashi, Hind
|
|
|
210 |
C |
p.
|
artikel
|
| 32 |
First principles study of the lattice thermal conductivity of alkaline earth oxides
|
Ma, Yangyang
|
|
|
210 |
C |
p.
|
artikel
|
| 33 |
First-principles study on the surface oxidation behavior of ternary M6C6 (M6 = Zr5Ti, Zr5Ta, Hf5Ti, Hf5Ta) carbides
|
Zhang, Zhen
|
|
|
210 |
C |
p.
|
artikel
|
| 34 |
Gilbert damping, electronic and magnetic properties for quaternary Heusler alloys CrYCoZ: First-principles and Monte Carlo studies
|
Wei, Xiao-Ping
|
|
|
210 |
C |
p.
|
artikel
|
| 35 |
Grain boundary kinetics in magnesium alloys from first principles
|
Mahjoub, Reza
|
|
|
210 |
C |
p.
|
artikel
|
| 36 |
Graphdiyne@MoS2/WS2 heterostructures for infrared and visible photodetectors: A first-principles study
|
Li, Chuyu
|
|
|
210 |
C |
p.
|
artikel
|
| 37 |
Graph neural network predictions of metal organic framework CO 2 adsorption properties
|
Choudhary, Kamal
|
|
|
210 |
C |
p.
|
artikel
|
| 38 |
Hydriding pathway for Ni nanoparticles: Computational characterization provides insights into the nanoparticle size and facet effect on layer-by-layer subsurface hydride formation
|
Rana, Swati
|
|
|
210 |
C |
p.
|
artikel
|
| 39 |
Hydrogenation, width and strain effect in Me-graphene devices
|
Sampaio-Silva, A.
|
|
|
210 |
C |
p.
|
artikel
|
| 40 |
Interfacial contact and electronic properties in the heterojunction based on black phosphorus and borophene
|
Jing, Sicheng
|
|
|
210 |
C |
p.
|
artikel
|
| 41 |
Interfacial layer thickness is a key parameter in determining the gas separation properties of spherical nanoparticles-mixed matrix membranes: A modeling perspective
|
Chehrazi, Ehsan
|
|
|
210 |
C |
p.
|
artikel
|
| 42 |
Investigation of structural, magnetic and electronic properties of CoMnSb superstructure: A DFT study
|
Baral, Madhusmita
|
|
|
210 |
C |
p.
|
artikel
|
| 43 |
Low temperature co-sintering simulation and properties analysis of 3D printed SiO2 B2O3 nanoparticles based on molecular dynamics simulation
|
Liang, Chaoyu
|
|
|
210 |
C |
p.
|
artikel
|
| 44 |
Machine learning reinforced microstructure-sensitive prediction of material property closures
|
Hasan, Mahmudul
|
|
|
210 |
C |
p.
|
artikel
|
| 45 |
Modeling of the tension-compression asymmetry reduction of ECAPed Mg-3Al-1Zn through grain fragmentation
|
Al-Hadi I. Kobaissy, Ali
|
|
|
210 |
C |
p.
|
artikel
|
| 46 |
Molecular dynamics simulation of grain size effect on mechanism of twin martensite transformation of nanocrystalline NiTi shape memory alloys
|
Liu, Bingfei
|
|
|
210 |
C |
p.
|
artikel
|
| 47 |
Molecular dynamics simulations of lanthanum chloride by deep learning potential
|
Feng, Taixi
|
|
|
210 |
C |
p.
|
artikel
|
| 48 |
Molecular dynamics simulations on AlCl3-LiCl molten salt with deep learning potential
|
Bu, Min
|
|
|
210 |
C |
p.
|
artikel
|
| 49 |
Molecular dynamics simulations on the intergranular crack propagation of magnesium bicrystals
|
Xing, Zheyuan
|
|
|
210 |
C |
p.
|
artikel
|
| 50 |
Molecular dynamics simulations to quantify the interaction of a rigid and impenetrable precipitate with an edge dislocation in Cu
|
Tsugawa, K.
|
|
|
210 |
C |
p.
|
artikel
|
| 51 |
Optimization of SiO2 with GHA and basin hopping
|
Lahti, Antti
|
|
|
210 |
C |
p.
|
artikel
|
| 52 |
Phase field-finite element analysis of magnetic-induced deformation in ferromagnetic shape memory alloy
|
Xie, Xi
|
|
|
210 |
C |
p.
|
artikel
|
| 53 |
Phase-field simulation of dislocation interaction with damage loops created by irradiation in tungsten
|
Sun, Dan
|
|
|
210 |
C |
p.
|
artikel
|
| 54 |
Physical property and interface binding energy calculation of polyimide/boron nitride nanosheets thermally conductive composite insulating materials
|
Wang, Xiaosong
|
|
|
210 |
C |
p.
|
artikel
|
| 55 |
Prediction of amorphous forming ability based on artificial neural network and convolutional neural network
|
Lu, Fei
|
|
|
210 |
C |
p.
|
artikel
|
| 56 |
Prediction of flatness defects and of the stable configuration of thin multilayer assemblies due to chemical shrinkage
|
Mathieu, N.
|
|
|
210 |
C |
p.
|
artikel
|
| 57 |
Prediction of structural and phase transitions of Th 2 CN from ambient pressure to 100 GPa: A first-principles study
|
Qiu, Qian
|
|
|
210 |
C |
p.
|
artikel
|
| 58 |
Probing the structural evolution, electronic and vibrational properties of magnesium clusters doped with two lithium atoms
|
Liu, Su Hong
|
|
|
210 |
C |
p.
|
artikel
|
| 59 |
Quantifying proton diffusion in acid-functionalized chitosan membranes
|
Bazargan, Gloria
|
|
|
210 |
C |
p.
|
artikel
|
| 60 |
Recent progress in the phase-field dislocation dynamics method
|
Xu, Shuozhi
|
|
|
210 |
C |
p.
|
artikel
|
| 61 |
Screening of the mechanical stability of M 2 AX phases for nuclear applications
|
Bonny, Giovanni
|
|
|
210 |
C |
p.
|
artikel
|
| 62 |
Spallation fracture dependence on shock intensity and loading duration in single-crystal aluminum
|
Yang, Xin
|
|
|
210 |
C |
p.
|
artikel
|
| 63 |
SPaMD studio: An integrated platform for atomistic modeling, simulation, analysis, and visualization
|
Liu, Z.R.
|
|
|
210 |
C |
p.
|
artikel
|
| 64 |
Superconductivity induced by Ag intercalation in Dirac semimetal Bi2Se3
|
Koley, S.
|
|
|
210 |
C |
p.
|
artikel
|
| 65 |
The influence of atomic delocalization on dynamic behavior in Ce-Ni metallic melts
|
Lei, Yawei
|
|
|
210 |
C |
p.
|
artikel
|
| 66 |
Theoretical investigation on the structure of mixed-metal zeolitic imidazolate framework and its interaction with CO2
|
Pambudi, Fajar Inggit
|
|
|
210 |
C |
p.
|
artikel
|
| 67 |
The role of entropy and enthalpy in high entropy carbides
|
Tang, Xiaochuan
|
|
|
210 |
C |
p.
|
artikel
|
| 68 |
The trapping effects of silicon and phosphorus on point defects in γ-Fe
|
Cao, Jinli
|
|
|
210 |
C |
p.
|
artikel
|
| 69 |
Twin interaction with Σ 11 tilt grain boundaries in BCC Fe : Formation of new grain boundaries
|
Sainath, G.
|
|
|
210 |
C |
p.
|
artikel
|
| 70 |
Understanding the geometric structure, electronic and stability properties of anionic germanium-doped magnesium clusters: Gas-phase GeMgn − (n = 2–12) DFT study
|
Li, Yu-Jin
|
|
|
210 |
C |
p.
|
artikel
|
| 71 |
Unraveling the adsorption behaviors of uranium and thorium on the hydroxylated titanium carbide MXene
|
Meng, Cheng
|
|
|
210 |
C |
p.
|
artikel
|
| 72 |
Validation of moment tensor potentials for fcc and bcc metals using EXAFS spectra
|
Shapeev, Alexander V.
|
|
|
210 |
C |
p.
|
artikel
|
| 73 |
VX (X = S, Se) as anchoring materials for lithium-sulfur batteries – A theoretical study
|
Song, Lihong
|
|
|
210 |
C |
p.
|
artikel
|
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