nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
1 |
A decision transformer approach to grain boundary network optimization
|
Adair, Christopher W. |
|
|
253 |
C |
p. |
artikel |
2 |
A generic grid-based algorithm for computing the free volume in model macromolecules of complex architecture: Star polymers of different chemistry
|
Gkolfi, Eirini |
|
|
253 |
C |
p. |
artikel |
3 |
A Machine learning approach for predicting orientation-dependent elastic properties of 2D materials
|
Yalameha, Shahram |
|
|
253 |
C |
p. |
artikel |
4 |
An advanced deep learning approach for energy absorption prediction in porous metals across diverse strain rate scenarios
|
Tang, Minghai |
|
|
253 |
C |
p. |
artikel |
5 |
Antiferroelectric–ferroelectric phase transition of HfO2 and its influencing factors
|
Tan, Yingjun |
|
|
253 |
C |
p. |
artikel |
6 |
A review on all-atom force fields capabilities to predict polymer properties: Case of poly(methyl methacrylate) and polyisobutylene polymer systems
|
Nkepsu Mbitou, R.L. |
|
|
253 |
C |
p. |
artikel |
7 |
atomes: Analysis, visualization, edition and post-processing of 3D atomic scale models
|
Le Roux, Sébastien |
|
|
253 |
C |
p. |
artikel |
8 |
Atomistic molecular dynamics simulations of the tensile strength properties of polymer-calcite systems
|
Hue, Keat Yung |
|
|
253 |
C |
p. |
artikel |
9 |
Atomistic simulations of short-range ordering with light interstitials in Inconel superalloys
|
Doležal, Tyler D. |
|
|
253 |
C |
p. |
artikel |
10 |
A universal ML model for segregation in W
|
Dösinger, Christoph |
|
|
253 |
C |
p. |
artikel |
11 |
Band edge engineering of CsPbI3 by surface decoration of halogen and alkaline atoms
|
Alsubaie, Fahhad |
|
|
253 |
C |
p. |
artikel |
12 |
BN/PSZ composite polymer: A molecular dynamics study and experimental characterization
|
Tang, Qin |
|
|
253 |
C |
p. |
artikel |
13 |
Computational design of two-dimensional MX/MY (M = In, Ga, Al; X = S, Te; Y = P, Sb, As) heterojunctions with promising optoelectronic properties
|
Chen, Hui |
|
|
253 |
C |
p. |
artikel |
14 |
Controlling grain boundary mobility in phase-field-crystal model
|
Xiao, Zhanxin |
|
|
253 |
C |
p. |
artikel |
15 |
Density functional theory examination of surface defects, substitution, and passivation on HgTe (111) surface for applications in colloidal quantum dots
|
Eisensmith, Jacob D. |
|
|
253 |
C |
p. |
artikel |
16 |
Design of novel interpretable deep learning framework for microstructure–property relationships in nickel and cobalt based superalloys
|
Gollapalli, Aditya |
|
|
253 |
C |
p. |
artikel |
17 |
Dislocation properties in BCC refractory compositionally complex alloys from atomistic simulations
|
Li, Juntan |
|
|
253 |
C |
p. |
artikel |
18 |
Double lone pair electrons driving polar semiconductors and metals
|
Zhao, Lulu |
|
|
253 |
C |
p. |
artikel |
19 |
Editorial Board
|
|
|
|
253 |
C |
p. |
artikel |
20 |
Effect of Nb element on onset of deformation-induced martensitic transformation in iron: Insight from molecular dynamics simulations
|
Sun, Hao |
|
|
253 |
C |
p. |
artikel |
21 |
Effects of abrasive scratching depth on chemical reaction of SiC substrate
|
Li, Xue |
|
|
253 |
C |
p. |
artikel |
22 |
Effects of surface termination and tensile strain on the thermal conductivity of the Ti3C2Tx MXene
|
Jiang, Jun |
|
|
253 |
C |
p. |
artikel |
23 |
Efficient material model parameter optimization in finite element analysis with differentiable physics
|
Al Hassanieh, Sultan |
|
|
253 |
C |
p. |
artikel |
24 |
Electron-dislocation interactions in electroplastic effects of pure aluminum: Thermal fluctuation-assisted electron wind mechanism
|
Ren, Xiuwen |
|
|
253 |
C |
p. |
artikel |
25 |
Electronic and magnetic phase transitions, optimized MAE/ T C , and high thermoelectric response in Y 2 NiIrO 6 : Strain effects
|
Saeed, Usman |
|
|
253 |
C |
p. |
artikel |
26 |
Electron-phonon scattering in Janus 1T-SnSSe monolayer with an asymmetric structure
|
DaLai, WuYun |
|
|
253 |
C |
p. |
artikel |
27 |
Enhanced thermoelectric properties and high carrier mobility of two-dimensional SbBiSY2 (Y = Se, Te) and their Janus monolayers
|
Sujata, KM |
|
|
253 |
C |
p. |
artikel |
28 |
Enhanced tunnel electroresistance in BAs/In2S3 ferroelectric tunnel junction through ferroelectric control of band alignments
|
Li, Ruixue |
|
|
253 |
C |
p. |
artikel |
29 |
First principles: Influence different parameters on the coefficient of thermal expansion
|
Zhao, Yiman |
|
|
253 |
C |
p. |
artikel |
30 |
First-principles insights into the site occupancy of Ta–Fe–Al C14 Laves phases
|
Ulumuddin, Nisa |
|
|
253 |
C |
p. |
artikel |
31 |
First-principles study of Mg-Ge co-doping to realize p-type β-Ga2O3 containing divacancy-interstitial complex defects
|
Dong, Yanbo |
|
|
253 |
C |
p. |
artikel |
32 |
First-principles study on local site preference of interstitial oxygen in Ti3Zr1.5NbVAl0.25 high-entropy alloy
|
Liu, Ruili |
|
|
253 |
C |
p. |
artikel |
33 |
Formation of three-dimensional dislocation networks in α -iron twist grain boundaries: Insights from first-principles neural network interatomic potentials
|
Meng, Fan-Shun |
|
|
253 |
C |
p. |
artikel |
34 |
Geometries, electronic, and bonding properties of AgMg n (n = 2–11) clusters: A PSO prediction and DFT investigation
|
Kuang, Fang Guang |
|
|
253 |
C |
p. |
artikel |
35 |
Hybrid density functional studies of intrinsic defects in Zn2SbN3 for potential solar cell application
|
Zhao, Rumeng |
|
|
253 |
C |
p. |
artikel |
36 |
I212121 carbon: An orthorhombic carbon allotrope with superhard properties
|
Cheng, Jiao |
|
|
253 |
C |
p. |
artikel |
37 |
Impacts of alkali and alkaline earth defects on the Electronic, magnetic properties and work function of 2H-CrS2
|
Wang, Xuejiao |
|
|
253 |
C |
p. |
artikel |
38 |
Introducing long-range particle interactions into phase-field models of sintering using continuum mechanics principles
|
Ivannikov, Vladimir |
|
|
253 |
C |
p. |
artikel |
39 |
IPFLSTM: Enhancing physics-informed neural networks with LSTM and Informer for efficient long-term prediction of dynamic multiphysics fields
|
Bai, Chen |
|
|
253 |
C |
p. |
artikel |
40 |
Large exciton binding energy in atomically thin Cs 3 Bi 2 I 9 − x Cl x halide perovskite
|
Kastuar, Srihari M. |
|
|
253 |
C |
p. |
artikel |
41 |
Large language model-driven database for thermoelectric materials
|
Itani, Suman |
|
|
253 |
C |
p. |
artikel |
42 |
Magnetic phase transitions in ( 1 − x ) BiFeO 3 – x PbFe 1 / 2 Sb 1 / 2 O 3 solid solutions studied by the Monte Carlo method
|
Motseyko, A.V. |
|
|
253 |
C |
p. |
artikel |
43 |
Mapping knowledge structure and themes trends of corrosion detection of steel: A bibliometric analysis
|
Chen, Wei |
|
|
253 |
C |
p. |
artikel |
44 |
Modeling of nanoporous phenolic resins and investigating their CO2 adsorption behavior via molecular dynamics simulation
|
Izumi, Atsushi |
|
|
253 |
C |
p. |
artikel |
45 |
Molecular dynamics and first-principles investigation of tribological behaviors of black phosphorus-coated substrates
|
Pu, Mingjie |
|
|
253 |
C |
p. |
artikel |
46 |
Molecular dynamics simulation of interfacial thermal conductance in RDX/PVDF mixture explosives
|
Lu, Meilin |
|
|
253 |
C |
p. |
artikel |
47 |
Molecular dynamics study of nano-iron H2O reaction properties and the effect of ether encapsulation in high temperature environment
|
Wang, Lei |
|
|
253 |
C |
p. |
artikel |
48 |
Multi-task learning of solute segregation energy across multiple alloy systems
|
Yuan, Liang |
|
|
253 |
C |
p. |
artikel |
49 |
Novel two-dimensional Dirac-Mott materials: Hexagonal M 2S2 (M = Hf and Re) monolayers
|
Song, Yuxuan |
|
|
253 |
C |
p. |
artikel |
50 |
Optical image analysis of WSe2 − thresholding for layer detection
|
Sahriar, Miah Abdullah |
|
|
253 |
C |
p. |
artikel |
51 |
Performance of exchange-correlation approximations to density functional theory for rare-earth oxides
|
Caucci, Mary Kathleen |
|
|
253 |
C |
p. |
artikel |
52 |
Predicting lattice constant in ABX3 perovskite via quantum machine learning
|
Akrom, Muhamad |
|
|
253 |
C |
p. |
artikel |
53 |
Predicting nucleation textures in interstitial-free steel: Combined effect of oriented nucleation theory and strain-induced boundary migration
|
Ochoa-Avendaño, J. |
|
|
253 |
C |
p. |
artikel |
54 |
Predicting the heat of formation and energy above convex hull of 2D MXenes using machine-learning methods
|
Haider, Umair |
|
|
253 |
C |
p. |
artikel |
55 |
Quasiperiodic [ 110 ] symmetric tilt FCC grain boundaries
|
Zou, Wenwen |
|
|
253 |
C |
p. |
artikel |
56 |
Reinforcement of topological gels through physical crosslinking: A coarse-grained molecular dynamics study
|
Tang, Yan |
|
|
253 |
C |
p. |
artikel |
57 |
Research on the influence of uniaxial stress on the properties of PbTiO 3 using first-principles
|
Cheng, Yangyang |
|
|
253 |
C |
p. |
artikel |
58 |
Revealing Photo-electrochemical, Piezoelectric, and Ferroelectric Properties of γ-SnTe Monolayer via Density Functional Theory
|
Linh, Nguyen Hoang |
|
|
253 |
C |
p. |
artikel |
59 |
Scaling law-informed machine learning for predicting thermal and electrical properties of polymers: A physics-based approach
|
Xu, Han |
|
|
253 |
C |
p. |
artikel |
60 |
Short-range order based ultra fast large-scale modeling of high-entropy alloys
|
Niu, Caimei |
|
|
253 |
C |
p. |
artikel |
61 |
Simulated design of Cu2N/BiOCl for selective synthesis of C2 alcohol products in photocatalytic reduction of CO2 via nitrogen vacancy on modified square copper sites
|
Wang, Zigeng |
|
|
253 |
C |
p. |
artikel |
62 |
Spin filtering and rectifying behaviors in the super narrow borophene nanoribbon heterojunctions
|
Song, Yang |
|
|
253 |
C |
p. |
artikel |
63 |
Structural and mechanical properties of W-Cu compounds characterized by a neural-network-based potential
|
Liu, Jianchuan |
|
|
253 |
C |
p. |
artikel |
64 |
Structural and transport properties of lithium alumino-phosphate glass solid electrolytes: A molecular dynamics study
|
El Kssiri, Othman |
|
|
253 |
C |
p. |
artikel |
65 |
Structural, electronic, and magnetic properties of M12C80 clusters (M = Mo, W): A new class of magnetic fullerene-like materials
|
Wang, Lu |
|
|
253 |
C |
p. |
artikel |
66 |
Tensor equation of state for copper and aluminum
|
Panchenko, Boris A. |
|
|
253 |
C |
p. |
artikel |
67 |
The effects of the W on the phase segregation and shear strength of CrNiCo: A molecular dynamics study
|
Sharifi, Hamid |
|
|
253 |
C |
p. |
artikel |
68 |
Two-dimensional ScTe2 monolayer: An efficient anode material for sodium-ion battery and cathode material for lithium-ion and potassium-ion battery
|
Dey, Tuya |
|
|
253 |
C |
p. |
artikel |
69 |
Wave propagation in single-layer graphene under projectile impact: A comparative study of MD, AFEM, and FEM
|
Sardar, Bhuwan |
|
|
253 |
C |
p. |
artikel |
70 |
Wetting and spreading of NiCrFeSiB on iron-based alloy substrate at different temperatures: A molecular dynamics study
|
Yang, Liu |
|
|
253 |
C |
p. |
artikel |