| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Active learning for SNAP interatomic potentials via Bayesian predictive uncertainty
|
Williams, Logan
|
|
|
242 |
C |
p.
|
artikel
|
| 2 |
Adhesion strength and electronic properties of the interface between CeO2 and SiO2: First-principles calculations
|
Guo, Yao
|
|
|
242 |
C |
p.
|
artikel
|
| 3 |
Adsorption of L-proline nitrate modified graphene oxide on iron surface: Density functional theory and Monte Carlo simulation study
|
Murmu, Manilal
|
|
|
242 |
C |
p.
|
artikel
|
| 4 |
AGT: Enhancing many-body interactions in material property prediction
|
Geng, Lei
|
|
|
242 |
C |
p.
|
artikel
|
| 5 |
A many-body dissipative particle dynamics simulation of flow performance in capillary channel
|
Xing, Liang
|
|
|
242 |
C |
p.
|
artikel
|
| 6 |
Atomistic modeling of nucleation kinetics of Guinier–Preston zones in Al–Cu alloys: Two formation scenarios and prediction of the time-temperature-transformation diagram
|
Liao, Heting
|
|
|
242 |
C |
p.
|
artikel
|
| 7 |
Cluster expansion by transfer learning for phase stability predictions
|
Dana, A.
|
|
|
242 |
C |
p.
|
artikel
|
| 8 |
Coalescence-enhanced melting in the incipient stage of surface melting
|
Nguyen, Cao Thang
|
|
|
242 |
C |
p.
|
artikel
|
| 9 |
Computing elastic tensors of amorphous materials from first-principles
|
Pashartis, C.
|
|
|
242 |
C |
p.
|
artikel
|
| 10 |
Construction of a neural network potential for SiC and its application in uniaxial tension simulations
|
Du, Yunzhen
|
|
|
242 |
C |
p.
|
artikel
|
| 11 |
Deep-learning potential molecular dynamics simulations of the structural and physical properties of rare-earth metal scandium
|
Xue, Hong-Tao
|
|
|
242 |
C |
p.
|
artikel
|
| 12 |
Editorial Board
|
|
|
|
242 |
C |
p.
|
artikel
|
| 13 |
Effect of alloying elements on zinc-induced liquid metal embrittlement in steels: A first-principles study
|
Mei, Haojie
|
|
|
242 |
C |
p.
|
artikel
|
| 14 |
Effects of liquefied gas temperature and negative pressure on the microstructural characteristics of oxide Mg2SiO4 using molecular dynamics simulation method
|
Tran Quoc, Tuan
|
|
|
242 |
C |
p.
|
artikel
|
| 15 |
Elastic stress field solution of helical dislocation lines in BCC Iron: A three-dimensional anisotropic linear elasticity study
|
Ghaffarian, Hadi
|
|
|
242 |
C |
p.
|
artikel
|
| 16 |
Electrolyte transport in lithium-ion battery systems with nanoporous polyethylene separators: Insights from molecular dynamics simulations
|
Zheng, Ting
|
|
|
242 |
C |
p.
|
artikel
|
| 17 |
Electronic and optical properties of Yb-based 1-2-20 materials
|
Berdecia, B.H.
|
|
|
242 |
C |
p.
|
artikel
|
| 18 |
Emerging topological states in EuMn2Bi2: A first principles prediction
|
Choudhury, Amarjyoti
|
|
|
242 |
C |
p.
|
artikel
|
| 19 |
Expediting structure–property analyses using variational autoencoders with regression
|
Frieden Templeton, William
|
|
|
242 |
C |
p.
|
artikel
|
| 20 |
Formation and growth of transition metal carbides in ferrite
|
Slooter, R.J.
|
|
|
242 |
C |
p.
|
artikel
|
| 21 |
Generating amorphous SiOC:H Structure: A novel Unit-Cell algorithm and its application in low-k porous material simulations
|
Yang, Hui
|
|
|
242 |
C |
p.
|
artikel
|
| 22 |
Inversely optimized design of Al-Mg-Si alloys using machine learning methods
|
Shen, Qiqi
|
|
|
242 |
C |
p.
|
artikel
|
| 23 |
Investigation of the magnetic properties of a Borophyne superlattice using the Monte Carlo method
|
Elhnaki, I.
|
|
|
242 |
C |
p.
|
artikel
|
| 24 |
Machine-Learning driven STM images prediction of doped/defective graphene: Towards optimized tools for 2D nanomaterials characterization
|
Guerrero-Rivera, Rubén
|
|
|
242 |
C |
p.
|
artikel
|
| 25 |
Machine-learning enhanced thermal stability investigation of single Shockley stacking faults in 4H-SiC
|
Chen, Haonan
|
|
|
242 |
C |
p.
|
artikel
|
| 26 |
Machine learning method to determine concentrations of structural defects in irradiated materials
|
Johnson, Landon
|
|
|
242 |
C |
p.
|
artikel
|
| 27 |
Machine learning regression model for predicting the band gap of multi-elements nonlinear optical crystals
|
Yin, Yaohui
|
|
|
242 |
C |
p.
|
artikel
|
| 28 |
Multi-phase material microscopic image segmentation for microstructure analysis of superalloys via modified U-Net and rectify strategies
|
Zhou, Peng
|
|
|
242 |
C |
p.
|
artikel
|
| 29 |
New stable inorganic BX (X= P, As, Sb) biphenylene and graphenylene monolayers: A first-principles investigation
|
Abdullahi, Yusuf Zuntu
|
|
|
242 |
C |
p.
|
artikel
|
| 30 |
Phase-field model of silicon carbide growth during isothermal condition
|
Munoz, Elias J.
|
|
|
242 |
C |
p.
|
artikel
|
| 31 |
Prediction of grain refinement using multiscale crystal plasticity-integrated dislocation density-based model in multiphase steel alloys
|
Parmar, Akanksha
|
|
|
242 |
C |
p.
|
artikel
|
| 32 |
Prediction of the microstructure of cold-compacted Astaloy 85Mo with deep generative models
|
Schenk, Oliver
|
|
|
242 |
C |
p.
|
artikel
|
| 33 |
Role of Mg, Ca, and Mo in NaBH4 systems for hydrogen storage applications: Ab initio study
|
Belkoufa, I.
|
|
|
242 |
C |
p.
|
artikel
|
| 34 |
Singular stress field induced two-dimensional topological polar structures in SrTiO3: Topological number manipulation via loading modes
|
Kasai, Kohta
|
|
|
242 |
C |
p.
|
artikel
|
| 35 |
The N-body interatomic potential for carbon: Influence of the precision of three-body interactions’ contribution on the accuracy of molecular dynamics simulations
|
Kartamyshev, A.I.
|
|
|
242 |
C |
p.
|
artikel
|
| 36 |
The origin of the spontaneous polarization of CaBi2Nb2O9: The polarization of the two layers and their coupling mechanisms
|
Lu, Hong-Ting
|
|
|
242 |
C |
p.
|
artikel
|
| 37 |
Transition of the electronic structure in the BAs/CrS2 van der Waals heterostructure
|
Wu, Meichen
|
|
|
242 |
C |
p.
|
artikel
|
| 38 |
Understanding the impact of ash metal components for the characteristics of CaSO4 (010) surface during chemical looping hydrogen production: A first-principles study and thermodynamics analysis
|
Hou, Fengxiao
|
|
|
242 |
C |
p.
|
artikel
|
| 39 |
Virtual reassembling of 3D fragments for the data-driven analysis of fracture mechanisms in multi-component materials
|
Wilhelm, Thomas
|
|
|
242 |
C |
p.
|
artikel
|
| 40 |
Wetting behavior of Cu droplets on Fe Surfaces: Insights from molecular dynamics simulations
|
Cheng, Luyao
|
|
|
242 |
C |
p.
|
artikel
|
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