| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A b i n i t i o morphology prediction of Zr hydride precipitates using atomistically informed Eshelby’s ellipsoidal inclusion
|
Ishii, Akio
|
|
|
211 |
C |
p.
|
artikel
|
| 2 |
Accelerated computation of lattice thermal conductivity using neural network interatomic potentials
|
Choi, Jeong Min
|
|
|
211 |
C |
p.
|
artikel
|
| 3 |
A fast atomistic approach to finite-temperature surface elasticity of crystalline solids
|
Saxena, Shashank
|
|
|
211 |
C |
p.
|
artikel
|
| 4 |
Atomic structure of amorphous SiN: Combining Car–Parrinello and Born–Oppenheimer first-principles molecular dynamics
|
Lambrecht, Achille
|
|
|
211 |
C |
p.
|
artikel
|
| 5 |
Atomistic insights on the deformation mechanisms of Cox(CrNi)100-x multicomponent alloys: The effect of Co content
|
Zhang, Nan
|
|
|
211 |
C |
p.
|
artikel
|
| 6 |
Atomistic investigation of elementary dislocation properties influencing mechanical behaviour of Cr15Fe46Mn17Ni22 alloy and Cr20Fe70Ni10 alloy
|
Daramola, Ayobami
|
|
|
211 |
C |
p.
|
artikel
|
| 7 |
A unified model for yield strength and plastic behavior of nanovoid evolution in tungsten based on molecular dynamics simulations
|
Liu, Wensheng
|
|
|
211 |
C |
p.
|
artikel
|
| 8 |
A virtual sample generation algorithm supporting machine learning with a small-sample dataset: A case study for rubber materials
|
Shen, Lijun
|
|
|
211 |
C |
p.
|
artikel
|
| 9 |
Charge-dependent Fermi level of graphene oxide nanoflakes from machine learning
|
Motevalli, Benyamin
|
|
|
211 |
C |
p.
|
artikel
|
| 10 |
Chemical weathering mechanism of Albite-rich rocks in Grottoes under an acidic environment: An atomistic view from ReaxFF simulation
|
Wang, Junxia
|
|
|
211 |
C |
p.
|
artikel
|
| 11 |
Comparison of all atom and united atom models for thermal transport calculations of amorphous polyethylene
|
Wu, James
|
|
|
211 |
C |
p.
|
artikel
|
| 12 |
Creep rupture life prediction of nickel-based superalloys based on data fusion
|
Zhu, Yaliang
|
|
|
211 |
C |
p.
|
artikel
|
| 13 |
Crystal structure prediction with machine learning-based element substitution
|
Kusaba, Minoru
|
|
|
211 |
C |
p.
|
artikel
|
| 14 |
Deep learning object detection in materials science: Current state and future directions
|
Jacobs, Ryan
|
|
|
211 |
C |
p.
|
artikel
|
| 15 |
Designing active layer of organic solar cells using multi-fidelity molecular simulations and spectral density function
|
Ghumman, Umar Farooq
|
|
|
211 |
C |
p.
|
artikel
|
| 16 |
2D lead free Ruddlesden-Popper phase perovskites as efficient photovoltaic materials: A first-principles investigation
|
Mandal, Sampad
|
|
|
211 |
C |
p.
|
artikel
|
| 17 |
EAPOTc: An integrated empirical interatomic potential optimization platform for compound solids
|
Yao, B.N.
|
|
|
211 |
C |
p.
|
artikel
|
| 18 |
Editorial Board
|
|
|
|
211 |
C |
p.
|
artikel
|
| 19 |
Effect of Symmetric Tilt and Twist Grain Boundaries on the Void Nucleation, Growth and Spall in polycrystalline Al : Multiscale modelling
|
Madhavan, S.
|
|
|
211 |
C |
p.
|
artikel
|
| 20 |
Efficiency of the vacancy pipe diffusion along an edge dislocation in MgO
|
Landeiro Dos Reis, Marie
|
|
|
211 |
C |
p.
|
artikel
|
| 21 |
Electronic properties of carbon sheets and nanoribbons based on acepentalene-like building blocks
|
Macêdo, Luís Eduardo Leite
|
|
|
211 |
C |
p.
|
artikel
|
| 22 |
Enhanced thermoelectric performance from bulk to monolayer BiSbS3 from first principle study
|
Xu, Bin
|
|
|
211 |
C |
p.
|
artikel
|
| 23 |
Exploring the oxidation mechanism of Ni3Al based alloy by ReaxFF molecular dynamics simulation
|
Fu, Weidong
|
|
|
211 |
C |
p.
|
artikel
|
| 24 |
First principle calculation of thermal conversion properties of W-Al2O3 based solar selective absorbing coating
|
Zhou, Junjie
|
|
|
211 |
C |
p.
|
artikel
|
| 25 |
First-principles study on the effect of biaxial strain on the carrier lifetime and absorption spectrum redshift of (S, Se, Te) double-doped ZnO
|
Hou, Qingyu
|
|
|
211 |
C |
p.
|
artikel
|
| 26 |
Graphene and graphene oxide energetic interactions with polymers through molecular dynamics simulations
|
Reil, Matt
|
|
|
211 |
C |
p.
|
artikel
|
| 27 |
High-dimensional Bayesian optimization of 23 hyperparameters over 100 iterations for an attention-based network to predict materials property: A case study on CrabNet using Ax platform and SAASBO
|
Baird, Sterling G.
|
|
|
211 |
C |
p.
|
artikel
|
| 28 |
Influence of nitrogen interstitials in α-titanium and nitrogen vacancies in δ-titanium nitride on lattice parameters and bulk modulus - computational study
|
Lebeda, Miroslav
|
|
|
211 |
C |
p.
|
artikel
|
| 29 |
Interfacial characterization in defective graphene/PET substrate structure through traction separation models: A molecular dynamics study
|
Di, Jianyu
|
|
|
211 |
C |
p.
|
artikel
|
| 30 |
Layered iron dichalcogenides with high ion mobility and capacity as promising anode materials for alkali metal-ion batteries: A first-principles study
|
Wang, Yao
|
|
|
211 |
C |
p.
|
artikel
|
| 31 |
mechanoChemML: A software library for machine learning in computational materials physics
|
Zhang, X.
|
|
|
211 |
C |
p.
|
artikel
|
| 32 |
Molecular dynamics investigation of xenon, uranium, and oxygen diffusion in UO2 nuclear fuel
|
Zamzamian, Seyed Mehrdad
|
|
|
211 |
C |
p.
|
artikel
|
| 33 |
Molecular dynamics studies on mechanical properties and deformation mechanism of graphene/aluminum composites
|
Li, Mengying
|
|
|
211 |
C |
p.
|
artikel
|
| 34 |
Monte-Carlo modeling of phonon thermal transport using DFT-based anisotropic dispersion relations over the full Brillouin zone
|
Peng, Jie
|
|
|
211 |
C |
p.
|
artikel
|
| 35 |
Optoelectronic and photocatalytic properties of stable pentagonal B2S and B2Se monolayers
|
Katoch, Neha
|
|
|
211 |
C |
p.
|
artikel
|
| 36 |
Oscillation of a graphene flake on an undulated substrate with amplitude gradient
|
Bian, Jianjun
|
|
|
211 |
C |
p.
|
artikel
|
| 37 |
Parallel GPU-accelerated adaptive mesh refinement on two-dimensional phase-field lattice Boltzmann simulation of dendrite growth
|
Sakane, Shinji
|
|
|
211 |
C |
p.
|
artikel
|
| 38 |
Parallel-GPU AMR implementation for phase-field lattice Boltzmann simulation of a settling dendrite
|
Sakane, Shinji
|
|
|
211 |
C |
p.
|
artikel
|
| 39 |
Predicting the formation and stability of oxide perovskites by extracting underlying mechanisms using machine learning
|
Thoppil, George Stephen
|
|
|
211 |
C |
p.
|
artikel
|
| 40 |
PSO-SVR predicting for the Ehull of ABO3-type compounds to screen the thermodynamic stable perovskite candidates based on multi-scale descriptors
|
Chen, Lanping
|
|
|
211 |
C |
p.
|
artikel
|
| 41 |
Quantitative dislocation multiplication law for Ge single crystals based on discrete dislocation dynamics simulations
|
Gradwohl, Kevin-P.
|
|
|
211 |
C |
p.
|
artikel
|
| 42 |
Recent progress on the mesoscale modeling of architected thin-films via phase-field formulations of physical vapor deposition
|
Stewart, James A.
|
|
|
211 |
C |
p.
|
artikel
|
| 43 |
Screening for shape memory alloys with narrow thermal hysteresis using combined XGBoost and DFT calculation
|
Tian, Xiaohua
|
|
|
211 |
C |
p.
|
artikel
|
| 44 |
Speeding up tight binding calculations using zone-folding methods
|
Liu, Tian-Xiang
|
|
|
211 |
C |
p.
|
artikel
|
| 45 |
Sr2+ and Ba2+ salts induced conformational structure of sodium polyacrylate PAA investigated by molecular dynamics simulations
|
Gupta, Abhishek Kumar
|
|
|
211 |
C |
p.
|
artikel
|
| 46 |
Structural diversity and unusual valence states in compressed Na-Hg system
|
Cao, Xuyan
|
|
|
211 |
C |
p.
|
artikel
|
| 47 |
Temperature-dependent magnetism in Fe foams via spin-lattice dynamics
|
Meyer, Robert
|
|
|
211 |
C |
p.
|
artikel
|
| 48 |
The combined effect of carbon and chromium enrichment on 〈100〉 loop absorption in iron
|
Bonny, G.
|
|
|
211 |
C |
p.
|
artikel
|
| 49 |
The effects of solutes on precipitated phase/matrix interface stability and their distribution tendencies between the two phases in Co-based superalloys
|
Jin, Huixin
|
|
|
211 |
C |
p.
|
artikel
|
| 50 |
Theoretical insights into the behaviors of sodium and aluminum on the cathode titanium diboride surfaces
|
Guan, Chaohong
|
|
|
211 |
C |
p.
|
artikel
|
| 51 |
Thermal behavior of Bi-Ni core-shell nanoparticles with different Ni shell thicknesses: A molecular dynamics study
|
Wang, Yuanjun
|
|
|
211 |
C |
p.
|
artikel
|
| 52 |
The role of carbon allotropes on the radiation resistance of Cu-based nanocomposites: An atomistic, energetic, and thermodynamic perspective
|
Amini, Maryam
|
|
|
211 |
C |
p.
|
artikel
|
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