| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Accelerated discovery of Al-Zn-Mg-Cu alloys with high-strength and high-plasticity by machine learning
|
Yang, Xiaorong
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|
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258 |
C |
p.
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artikel
|
| 2 |
Accelerated hardness optimization of ultra-high temperature ceramics via Generative Adversarial Network − enhanced active learning
|
Wang, Lingyu
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258 |
C |
p.
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artikel
|
| 3 |
A controllable crack path and low stress concentration in bionic graphene structure with “leaf-branch-root” under various strain fields
|
Fan, Lei
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|
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258 |
C |
p.
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artikel
|
| 4 |
Adsorption properties of N containing N2O, NH3, NO and NO2 gas molecules on the novel TiO2 doped MoSe2 heterostructure system: A systematic DFT study
|
Al-Hasnaawei, Shaker
|
|
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258 |
C |
p.
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artikel
|
| 5 |
A first-principles study of the electronic, magnetic, vibrational, and optical properties of the Half-Heusler alloys Mn2Z (Z = Si, Ge, Sn, Pb)
|
Rodrigues, Rubia E.C.R.
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258 |
C |
p.
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artikel
|
| 6 |
Aggregation of functional groups leads to unexpected lowering of PNIPAM LCST
|
Joshi, Soumil Y.
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|
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258 |
C |
p.
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artikel
|
| 7 |
Ai-driven superconductor prediction: An attention-based deep learning approach
|
Javdani Gandomani, Mehrpouya
|
|
|
258 |
C |
p.
|
artikel
|
| 8 |
A machine learning ensemble model for conductive durability prediction of flexible transparent electrodes
|
Li, Haibin
|
|
|
258 |
C |
p.
|
artikel
|
| 9 |
A new generation of functional desalted carbon and nitrogen membrane with photocatalytic and adsorption properties
|
Xu, Ting
|
|
|
258 |
C |
p.
|
artikel
|
| 10 |
A novel genetic algorithm-based calibration framework for crystal plasticity parameters in DP780 steels using multiscale mechanical testing
|
Kong, Linghao
|
|
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258 |
C |
p.
|
artikel
|
| 11 |
A phase-field study of martensite formation in Fe–Mn–Al–Ni shape memory alloys as caused by nanoscale B 2 -ordered precipitate and matrix phase interplay
|
von Oertzen, V.
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|
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258 |
C |
p.
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artikel
|
| 12 |
Application of improved watershed algorithm based on multiple corrosion optimization in equiaxed alpha phase adhesion segmentation of titanium alloy microstructure
|
Xiao, Ning
|
|
|
258 |
C |
p.
|
artikel
|
| 13 |
Assessment of the factors limiting the accuracy of kinetic modeling for determining the Hydrogen flux across a palladium membrane
|
Rosen, Benjamin
|
|
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258 |
C |
p.
|
artikel
|
| 14 |
A systematic study on the phase diagram and superconductivity of ternary clathrate Y–Mg–H under high pressures
|
Yang, Boyuan
|
|
|
258 |
C |
p.
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artikel
|
| 15 |
Atomic-scale insights into spallation of monocrystalline tantalum: pulse duration and peak stress effects via molecular dynamics
|
Huang, Jin
|
|
|
258 |
C |
p.
|
artikel
|
| 16 |
Atomic-Scale mechanisms of Lithium-Induced grain boundary embrittlement in aluminum alloys: A First-Principles study
|
Feng, Guo-Zheng
|
|
|
258 |
C |
p.
|
artikel
|
| 17 |
Atomistic investigation of energy density-dependent laser-induced graphitization of nanocrystalline diamond
|
Yuan, Huixin
|
|
|
258 |
C |
p.
|
artikel
|
| 18 |
Atomistic simulations and stochastic model of twinning and pyramidal slip nucleation at grain boundaries in Mg alloys
|
Menon, Vaidehi
|
|
|
258 |
C |
p.
|
artikel
|
| 19 |
Band gap modulation and type transition in all-carbon Dirac material α-graphyne by heterostructure engineering
|
Di, Maoyun
|
|
|
258 |
C |
p.
|
artikel
|
| 20 |
Band gap transition characteristics for emission on (GeSn)n/Si superlattice
|
Li, Yin-Lian
|
|
|
258 |
C |
p.
|
artikel
|
| 21 |
Calculation of the critical nucleus size and minimum energy path of T3 phase in Fe-Mn-Ni-Si alloys: An integrated phase-field and constrained string method
|
Guo, Zhaomin
|
|
|
258 |
C |
p.
|
artikel
|
| 22 |
Chemical and oxidation level dependence of mechanical response to uniaxial tensile stress in mono-layered GO nano-flakes
|
Fashtali, Sara Shahbazi
|
|
|
258 |
C |
p.
|
artikel
|
| 23 |
Chemical removal and physical damage in the dry etching process of diamond: A case study of Ar and F etching through reactive molecular dynamics simulations
|
Xu, Jingxiang
|
|
|
258 |
C |
p.
|
artikel
|
| 24 |
Comment on Chouhan et al.; “First principles study on structural, electronic and elastic properties of AgX and AuX (X = Mg, Sc, Zn, and Cd) intermetallic compounds” [Computat. Mater. Sci. vol. 65 (2012) pp. 58–65, http://dx.doi.org/10.1016/j.commatsci.2012.06.026]
|
Yadav, Dheerendra Singh
|
|
|
258 |
C |
p.
|
artikel
|
| 25 |
Computational investigation of Sb-doping of CsSnI 3 : Insights into structural, electronic, optical, and photovoltaic performance analysis
|
Alemu, Mekuria Tsegaye
|
|
|
258 |
C |
p.
|
artikel
|
| 26 |
Corrigendum to ReaxFF molecular dynamics of chemical reaction mechanism of SiC crystal with alcoholic additives in CMP [Comput. Mater. Sci. 258 (2025) 114026]
|
He, Lei
|
|
|
258 |
C |
p.
|
artikel
|
| 27 |
Coupling mechanism of hydrogen corrosion and oxide film fracture: A multiphase multiphysics simulation
|
Sheng, Jie
|
|
|
258 |
C |
p.
|
artikel
|
| 28 |
Coupling of multi-phase-field and phonon transport simulations for analyzing thermal conduction properties in polycrystalline structures
|
Yasuda, Naoki
|
|
|
258 |
C |
p.
|
artikel
|
| 29 |
Critical parameters in controlling dislocation nucleation at twisted semicoherent interfaces
|
Zhang, Y.
|
|
|
258 |
C |
p.
|
artikel
|
| 30 |
Data-driven prediction of ultimate tensile strength in low alloy steel: A machine learning approach
|
Shabani, Ali
|
|
|
258 |
C |
p.
|
artikel
|
| 31 |
Deep learning framework for accurate prediction of phase transformation in multicomponent shape memory alloys
|
Huynh, Truong Nhut
|
|
|
258 |
C |
p.
|
artikel
|
| 32 |
Density Functional Theory ToolKit (DFTTK) to automate first-principles thermodynamics via the quasiharmonic approximation
|
Hew, Nigel Lee En
|
|
|
258 |
C |
p.
|
artikel
|
| 33 |
Developing a robust strength model using physically-informed genetic programming
|
Aragon, Nicole K.
|
|
|
258 |
C |
p.
|
artikel
|
| 34 |
Diffusion behavior of lanthanide fission products in bcc Fe cladding: A first-principles study
|
Ke, Jia-Hong
|
|
|
258 |
C |
p.
|
artikel
|
| 35 |
Discovering novel halide perovskites using generative adversarial networks and random forest regression
|
Agrawal, Ishaanvi
|
|
|
258 |
C |
p.
|
artikel
|
| 36 |
Dislocation stress-field and solute-strengthening predictions based on minimal ab-initio input
|
Fioravanti, D.
|
|
|
258 |
C |
p.
|
artikel
|
| 37 |
Editorial Board
|
|
|
|
258 |
C |
p.
|
artikel
|
| 38 |
Effect of layer charge on the structural and dynamic properties of Cs+ in montmorillonite: A molecular dynamics study
|
Chen, Zhongcun
|
|
|
258 |
C |
p.
|
artikel
|
| 39 |
Effect of periodic potential on transmission in phosphorene
|
Seffadi, Jilali
|
|
|
258 |
C |
p.
|
artikel
|
| 40 |
Exploration of the microstructures and crystal field characters of Pr3+ doped KGd(WO4)2: A theoretical study
|
Ji, Wenhao
|
|
|
258 |
C |
p.
|
artikel
|
| 41 |
Exploring mechanical properties of Net Y: A molecular dynamics examination on the impact of defect density and temperature gradients under uniaxial tension
|
Eghbalian, Mohsen
|
|
|
258 |
C |
p.
|
artikel
|
| 42 |
Exploring the potential of 2D Sc2NX2 MXene as an anode material for metal-ion (Li+, Na+, Mg2+, and Ca2+) batteries: A DFT study
|
Lv, Cheng-Wei
|
|
|
258 |
C |
p.
|
artikel
|
| 43 |
Extracting critical stress surfaces of pristine materials using deformation paths in MD simulations
|
Dubois, E.T.
|
|
|
258 |
C |
p.
|
artikel
|
| 44 |
Finite element modeling of piezoresistivity in graphene coated glass fiber reinforced polymer composites
|
Ahmad, Shahid
|
|
|
258 |
C |
p.
|
artikel
|
| 45 |
First-principles calculation of AlN and GaN with quadrupole corrections
|
Wei, Hongxuan
|
|
|
258 |
C |
p.
|
artikel
|
| 46 |
First-principles calculations explain the enhanced corrosion resistance of aluminized steel to molten Al-Si alloy for thermal energy storage
|
Li, Wei
|
|
|
258 |
C |
p.
|
artikel
|
| 47 |
First-principles DFT + U study on the role of dopants in tuning magneto-structural and electronic properties of Ni-Mn-In alloys
|
Shanza, Mubashir
|
|
|
258 |
C |
p.
|
artikel
|
| 48 |
First principles exploration of tunable electronic properties in MoSi2N4/AlSb heterostructures via interlayer spacing, external electric fields, and biaxial strain
|
Ye, Shengyun
|
|
|
258 |
C |
p.
|
artikel
|
| 49 |
First-principles study of electronic structures and ionic conductivities in new battery cathode materials A 2 Fe 2 P 3 O 9 N (A = Li, Na)
|
Wang, Shuangxi
|
|
|
258 |
C |
p.
|
artikel
|
| 50 |
First-principles study of point defects in AlGaN: Insights into defect properties and growth optimization
|
Ge, Liangbing
|
|
|
258 |
C |
p.
|
artikel
|
| 51 |
First-principles study of the hydrogen-divacancy complexes in tetragonal Be12Ti
|
Zhu, Xiaolu
|
|
|
258 |
C |
p.
|
artikel
|
| 52 |
Formation behavior of single-walled carbon nanotube end-caps at high temperatures: A combined ReaxFF MD with DFT study
|
Hou, Fang-Chao
|
|
|
258 |
C |
p.
|
artikel
|
| 53 |
From Ih -Lu@Ge20 − monomers to 2D planar assemblies: DFT-unveiled bonding evolution via 5d-4p hybridization and electron redistribution
|
Zhang, Jia-Ming
|
|
|
258 |
C |
p.
|
artikel
|
| 54 |
Fully coupled crystal plasticity and hydrogen diffusion modeling of X52 pipeline steel and weld microstructures
|
Muth, Adrienne
|
|
|
258 |
C |
p.
|
artikel
|
| 55 |
Giant tunneling magnetoresistance in CrBr3-based van der Waals magnetic tunnel junctions
|
Feng, Jindi
|
|
|
258 |
C |
p.
|
artikel
|
| 56 |
Grain growth in thin films – When the third dimension matters
|
Zöllner, Dana
|
|
|
258 |
C |
p.
|
artikel
|
| 57 |
Graph neural network-driven surrogate modeling for accelerated parameter identification in semicrystalline polymers
|
Kassab, Ali
|
|
|
258 |
C |
p.
|
artikel
|
| 58 |
Heterogeneous molecular packing and water effects on the mechanical behaviour of silk-inspired β-sheet crystallites: A steered molecular dynamics study
|
Uguz, Cem
|
|
|
258 |
C |
p.
|
artikel
|
| 59 |
High ZT value for PCdNa/SbCdNa superlattice induced by rattling Cd atoms
|
Yang, Xuewen
|
|
|
258 |
C |
p.
|
artikel
|
| 60 |
Hubbard U parameters for transition metals: Correction of the Bloch state and atomic values
|
Eone II, Jacques R.
|
|
|
258 |
C |
p.
|
artikel
|
| 61 |
Hydrogen charging and desorption from microstructural viewpoint: A method for deconvoluting hydrogen desorption spectra and unveiling the hydrogen-microstructure interaction
|
Cheng, Jiahao
|
|
|
258 |
C |
p.
|
artikel
|
| 62 |
Influence of alloying elements on the stability and magnetic properties of Nd2Fe14B
|
Zhang, Anqi
|
|
|
258 |
C |
p.
|
artikel
|
| 63 |
Influence of element doping on Cl− adsorption and pitting corrosion of NiTi alloy: A density functional theory study
|
Wu, Chenyu
|
|
|
258 |
C |
p.
|
artikel
|
| 64 |
Irradiation effects on additively manufactured porous 316H stainless steel: A molecular dynamics study
|
Mahrous, Mahmoud A.
|
|
|
258 |
C |
p.
|
artikel
|
| 65 |
Lattice thermal conductivity of monolayer III–V subgroup of nitrides: From BN to TlN
|
Duan, Xiao-Fei
|
|
|
258 |
C |
p.
|
artikel
|
| 66 |
Leveraging LLMs to identify patent-free glass materials
|
Urata, Shingo
|
|
|
258 |
C |
p.
|
artikel
|
| 67 |
Machine learning-driven property prediction for materials in data-scarcity scenarios: Ensemble of experts approach
|
Miccio, L.A.
|
|
|
258 |
C |
p.
|
artikel
|
| 68 |
Many-body exchange–correlation effects on the lowest energy states of MoS 2 monolayers at finite temperatures
|
Van Tan, Le
|
|
|
258 |
C |
p.
|
artikel
|
| 69 |
Mechanical strength and strain-induced optical shifts in monolayer azugraphene
|
Bessa, Mizraim
|
|
|
258 |
C |
p.
|
artikel
|
| 70 |
Mechanism analysis for highly efficient photocatalytic water splitting of Penta-MX2/Penta-graphene (M=Pd, Pt; X=S, Se) heterostructure
|
Li, Yuanzi
|
|
|
258 |
C |
p.
|
artikel
|
| 71 |
Mechanistic investigation of alloying elements Cr, Ni, Ti doping effects on TiC/Fe interfacial properties
|
Shi, Yaochen
|
|
|
258 |
C |
p.
|
artikel
|
| 72 |
Mesoscale modeling of restructuring in high burnup UO 2 fuel
|
Biswas, Sudipta
|
|
|
258 |
C |
p.
|
artikel
|
| 73 |
Molecular dynamics study on the bubble nucleation characteristics of Cu-Ar nanofluids on groove surfaces with different wettability
|
Cui, Xiaosong
|
|
|
258 |
C |
p.
|
artikel
|
| 74 |
Molecular level dependencies of water permeability in di-block copolymer assemblies
|
Hasheminejad, Kourosh
|
|
|
258 |
C |
p.
|
artikel
|
| 75 |
Multiscale modelling of corrosion-induced intergranular strain in iron under alkaline conditions
|
Jamebozorgi, Vahid
|
|
|
258 |
C |
p.
|
artikel
|
| 76 |
Myna: Connecting powder bed fusion build data to simulation tools for digital twin applications
|
Knapp, Gerald L.
|
|
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258 |
C |
p.
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artikel
|
| 77 |
Particle trajectory prediction in discrete element simulations using a graph-based interaction-aware model
|
Setty, Abhishek
|
|
|
258 |
C |
p.
|
artikel
|
| 78 |
Phase diagram and thermoelectric performance of lead-free perovskite using machine learning potentials and density functional theory
|
Chen, Yuanyuan
|
|
|
258 |
C |
p.
|
artikel
|
| 79 |
Phase relations in calcium silicates, Ca 2 SiO4 and CaSi 2 O 5 , investigated by first-principle quasi-harmonic theory
|
Sagatova, Dinara N.
|
|
|
258 |
C |
p.
|
artikel
|
| 80 |
POAT: Material property prediction from limited data via Pointwise Distance Distribution and Offset Attention
|
Yang, Zexi
|
|
|
258 |
C |
p.
|
artikel
|
| 81 |
Pressure-driven semiconductor-metal transition in two-dimensional InSiTe3: a DFT study of thermoelectric and optoelectronic properties
|
Singh, Appu Kumar
|
|
|
258 |
C |
p.
|
artikel
|
| 82 |
Probing the structural evolution, electronic and spectral properties of bimetallic K2Mg n clusters: A DFT study
|
Gao, Yu Bo
|
|
|
258 |
C |
p.
|
artikel
|
| 83 |
Rational regulation strategies of interstitial localized electrons in electride: A density functional theory study
|
Zhang, Leilei
|
|
|
258 |
C |
p.
|
artikel
|
| 84 |
ReaxFF molecular dynamics of chemical reaction mechanism of SiC crystal with alcoholic additives in CMP
|
He, Lei
|
|
|
258 |
C |
p.
|
artikel
|
| 85 |
Review of molecular dynamics simulation in extraction metallurgy
|
Yang, Weichen
|
|
|
258 |
C |
p.
|
artikel
|
| 86 |
Simulation and analysis of small angle scattering (SAS) patterns of Ni-based superalloy microstructures generated by a phase-field model
|
Berbenni, Stéphane
|
|
|
258 |
C |
p.
|
artikel
|
| 87 |
Simulation of structure and dynamics of phosphate glasses with fluoride additives: A hybrid approach combining universal and specialized neural network potentials
|
Balyakin, I.A.
|
|
|
258 |
C |
p.
|
artikel
|
| 88 |
Smoothed boundary method modified phase-field modeling of growth dynamics of thin films on the surface of the planar substrate and the etch pit during physical vapor deposition
|
Du, Xinlei
|
|
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258 |
C |
p.
|
artikel
|
| 89 |
Solution and segregation behaviors of impurity atoms in beryllium by experimental and theoretical investigations
|
Zhu, Yan
|
|
|
258 |
C |
p.
|
artikel
|
| 90 |
Sr T M O2.5 with chirally-ordered oxygen vacancies: A first-principles study
|
Cao, Yu
|
|
|
258 |
C |
p.
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artikel
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| 91 |
Stochastic deep learning surrogate models for uncertainty propagation in microstructure–properties of ceramic aerogels
|
Islam, Md Azharul
|
|
|
258 |
C |
p.
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artikel
|
| 92 |
Strain-Engineered electronic and optical properties of 2D InxGa1-xN: A first-principles study
|
Li, Kun
|
|
|
258 |
C |
p.
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artikel
|
| 93 |
Strengths and Pitfalls of classical interatomic potentials for the modelling of hydrogen embrittlement in BCC-Fe: A benchmarking analysis
|
Vallinayagam, Ram M.T.
|
|
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258 |
C |
p.
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artikel
|
| 94 |
Structural and energetic effects of oxygen vacancies at grain boundaries on the electrical properties of HfO2-based resistive random-access memory
|
Qu, Dehao
|
|
|
258 |
C |
p.
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artikel
|
| 95 |
Structural study of B-N Co-doped carbon dots: Comparison of spectroscopic analysis using DFT
|
Navarro-Ibarra, D.C.
|
|
|
258 |
C |
p.
|
artikel
|
| 96 |
Superconductivity in monolayer YCI and its strain modulation: A first-principles prediction
|
Xu, Ke-Xin
|
|
|
258 |
C |
p.
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artikel
|
| 97 |
Surface reaction mechanism of Ni, Pt, and Cu modified ZrSe2 on fault gas in oil-immersed transformers
|
Jiang, Tianyan
|
|
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258 |
C |
p.
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artikel
|
| 98 |
Tailoring silicone rubber properties through silica nanoparticle reinforcement: A molecular dynamics Perspective
|
Liu, Yu-Xiao
|
|
|
258 |
C |
p.
|
artikel
|
| 99 |
Temperature effect on the AuNP-PE interfacial confinement and the underlying physics
|
Zhang, Faling
|
|
|
258 |
C |
p.
|
artikel
|
| 100 |
The BSe/GeNGaS van der Waals heterostructures for enhanced optoelectronic and thermoelectric applications: A first-principles perspective
|
Ahmad, Iqtidar
|
|
|
258 |
C |
p.
|
artikel
|
| 101 |
The influence of microscopic geometric parameters on the uniaxial compression response of closed-cell polymer foam and parameter optimization strategy
|
Chen, Junzhen
|
|
|
258 |
C |
p.
|
artikel
|
| 102 |
Theoretical computational study of the effect of point defects and equivalent elemental doping on the photoelectrocatalytic properties of ZnO monolayers (0 0 1)
|
Li, Hailan
|
|
|
258 |
C |
p.
|
artikel
|
| 103 |
Theoretical investigation on crystal structures and mechanical properties of V2B5 from first-principles
|
Zhang, Gangtai
|
|
|
258 |
C |
p.
|
artikel
|
| 104 |
Theoretical study on strain engineering for improving the performance of TiS2 monolayer as cathode material for lithium-sulfur batteries
|
Gao, Chao
|
|
|
258 |
C |
p.
|
artikel
|
| 105 |
The role of anodic hydrogen evolution in magnesium alloy corrosion: A multiphase phase-field model approach
|
Wang, Jin-Xiang
|
|
|
258 |
C |
p.
|
artikel
|
| 106 |
The synergy of machine learning and CALPHAD: Revitalizing traditional approaches
|
Shen, Chen
|
|
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258 |
C |
p.
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artikel
|
| 107 |
Transition metal atom catalysts suppress the shuttle effect: a first-principles study
|
Zhao, Zihan
|
|
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258 |
C |
p.
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artikel
|
| 108 |
Twinning and amorphization as plasticity mechanisms in ultra small tungsten nanoparticles
|
Pizzagalli, L.
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|
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258 |
C |
p.
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artikel
|
| 109 |
Unveiling the interfacial stability and combustion mechanism of the Al/Co3O4 nanothermite: A DFT and AIMD study
|
Xue, Chuang
|
|
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258 |
C |
p.
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artikel
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