| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A computational investigation of electron transport in defected Cu thin films
|
Batzinger, Kevin
|
|
|
233 |
C |
p.
|
artikel
|
| 2 |
Adaptive meshfree method for fourth-order phase-field model of fracture using consistent integration schemes
|
Shao, Yulong
|
|
|
233 |
C |
p.
|
artikel
|
| 3 |
A DFT study on nitrogen enhancing mechanism of SRF niobium cavity performance
|
Chen, Yuqi
|
|
|
233 |
C |
p.
|
artikel
|
| 4 |
A first-principles study of the lithium insertion behaviors in graphene/Si composites anodes
|
Si, Lina
|
|
|
233 |
C |
p.
|
artikel
|
| 5 |
A first-principles study of TiA2P4 (A = Si and Ge) monolayers as excellent electrode materials for Na-ion batteries
|
Dai, Zheng
|
|
|
233 |
C |
p.
|
artikel
|
| 6 |
A high improvement of tensile properties and interfacial interaction of calcium silicate hydrate/hexagonal boron nitride layered nanostructures via defect field
|
Fan, Lei
|
|
|
233 |
C |
p.
|
artikel
|
| 7 |
An ab initio study of vertical heterostructures formed by CdO and SnC monolayers
|
Seyedmohammadzadeh, Mahsa
|
|
|
233 |
C |
p.
|
artikel
|
| 8 |
Analysis of phase stability and chemical segregation in the Mo-V alloys using a generalized embedded atom method potential
|
Shi, Haoyuan
|
|
|
233 |
C |
p.
|
artikel
|
| 9 |
Angular-dependent interatomic potential for large-scale atomistic simulation of W-Mo-Nb ternary alloys
|
Starikov, Sergei
|
|
|
233 |
C |
p.
|
artikel
|
| 10 |
An insulating and easy magnetization-plane magnet: The DFT + U and constrained electron population study of 1 T-FeCl2
|
Yang, Ya
|
|
|
233 |
C |
p.
|
artikel
|
| 11 |
Automatic detection of carbon steel corrosion degree based on image identification
|
Wang, Qiuji
|
|
|
233 |
C |
p.
|
artikel
|
| 12 |
BenPt (n = 6–8) cluster adsorb water molecule splitting to produce H2 based on density functional theory
|
Duan, Zhanjiang
|
|
|
233 |
C |
p.
|
artikel
|
| 13 |
CO2 activation and dissociation on the Fe2O3/Cu(111) inverse catalyst: A dispersion-corrected DFT study
|
Hurtado-Aular, Oscar
|
|
|
233 |
C |
p.
|
artikel
|
| 14 |
Controllable toughness enhancement in graphene hybrid materials via planar twist-angle of carbon nanotubes
|
Fan, Lei
|
|
|
233 |
C |
p.
|
artikel
|
| 15 |
Corrigendum: Phase stability and mechanical properties of carbide solid solutions with 2–5 principal metals
|
Vorotilo, Stepan
|
|
|
233 |
C |
p.
|
artikel
|
| 16 |
Coupled mechano-electro-thermal model to predict phase transition in phase change materials
|
Javanbakht, Mahdi
|
|
|
233 |
C |
p.
|
artikel
|
| 17 |
Coupling density phase field models with atomistic potentials
|
Jacobson, David
|
|
|
233 |
C |
p.
|
artikel
|
| 18 |
Deep learning inter-atomic potential for irradiation damage in 3C-SiC
|
Liu, Yong
|
|
|
233 |
C |
p.
|
artikel
|
| 19 |
Development of machine learning interatomic potential for zinc
|
Mei, Haojie
|
|
|
233 |
C |
p.
|
artikel
|
| 20 |
Discovery Precision: An effective metric for evaluating performance of machine learning model for explorative materials discovery
|
Lian, Zhengheng
|
|
|
233 |
C |
p.
|
artikel
|
| 21 |
Editorial Board
|
|
|
|
233 |
C |
p.
|
artikel
|
| 22 |
Effect of Σ5(210)[001] symmetric tilt grain boundary on the compatibility between iron and liquid lithium: Atomistic simulations
|
Xu, Chao
|
|
|
233 |
C |
p.
|
artikel
|
| 23 |
Effect of temperature on the emission properties of quasi 2D glass-like carbon placed on silicon and silicon dioxide substrates
|
Petrunin, Alexander A.
|
|
|
233 |
C |
p.
|
artikel
|
| 24 |
Effects of polishing media on the surface chemical and micromechanical properties of SiC
|
Li, Xue
|
|
|
233 |
C |
p.
|
artikel
|
| 25 |
Effects of substitutional doping CsSn0.75A0.25I3 (A=B, Sb) in the thermoelectric properties of the B-γ phase from first principles
|
Almodóvar, Jesús
|
|
|
233 |
C |
p.
|
artikel
|
| 26 |
Element-configuration dependent first-principles machine learning studies of multiple alloying effects on the structure stability of Co3(Al, W)
|
Guo, Jing
|
|
|
233 |
C |
p.
|
artikel
|
| 27 |
Exploring the impact of van der Waals-corrected exchange-correlation functional on the physical properties of layered GeSe compound
|
Kutluca, Abdullah
|
|
|
233 |
C |
p.
|
artikel
|
| 28 |
First-principles calculation of Si–C–N structures with metallicity and high hardness
|
Chen, Shuai
|
|
|
233 |
C |
p.
|
artikel
|
| 29 |
First-principles investigation of photovoltaic material based on lanthanide metals
|
Omirzak, Aigerim
|
|
|
233 |
C |
p.
|
artikel
|
| 30 |
First principles study of the structure and properties of Nb-Sn alloys under high pressure
|
Liang, Min
|
|
|
233 |
C |
p.
|
artikel
|
| 31 |
First-principles study on the properties of Ta doped P2-Na2/3Fe1/3Mn2/3O2 for Na-ion batteries
|
Xu, Weile
|
|
|
233 |
C |
p.
|
artikel
|
| 32 |
Grain and grain boundary segmentation using machine learning with real and generated datasets
|
Warren, Peter
|
|
|
233 |
C |
p.
|
artikel
|
| 33 |
Graph isomorphism network for materials property prediction along with explainability analysis
|
Xiao, Jianping
|
|
|
233 |
C |
p.
|
artikel
|
| 34 |
Impact of lanthanum doping on the electronic structure of oxygen vacancies in hafnium oxide
|
Perevalov, Timofey V.
|
|
|
233 |
C |
p.
|
artikel
|
| 35 |
Implication of site-specific segregation on grain boundary structural transition and deformation response in nanocrystalline Ni-Nb alloy
|
Jha, Roshan Kumar
|
|
|
233 |
C |
p.
|
artikel
|
| 36 |
Improving uranium oxide pathway discernment and generalizability using contrastive self-supervised learning
|
Johnson, Jakob
|
|
|
233 |
C |
p.
|
artikel
|
| 37 |
Indexing high-noise electron backscatter diffraction patterns using convolutional neural network and transfer learning
|
Xiong, Guoqing
|
|
|
233 |
C |
p.
|
artikel
|
| 38 |
Interatomic force fields for zirconium based on the embedded atom method and the tabulated Gaussian Approximation Potential
|
Luo, Yu
|
|
|
233 |
C |
p.
|
artikel
|
| 39 |
Interatomic potentials for cubic zirconia and yttria-stabilized zirconia optimized by genetic algorithm
|
Fujii, Susumu
|
|
|
233 |
C |
p.
|
artikel
|
| 40 |
Investigating the effect of C3N membrane geometry on the separation and selectivity of gases
|
Jafari, Maryam
|
|
|
233 |
C |
p.
|
artikel
|
| 41 |
Isotropic discretization methods of Laplacian and generalized divergence operators in phase field models
|
Tang, C.
|
|
|
233 |
C |
p.
|
artikel
|
| 42 |
Junction dynamics in phase-field simulations vis-à-vis asymptotics predictions : A beginning study
|
Nani, E.S.
|
|
|
233 |
C |
p.
|
artikel
|
| 43 |
Lamellar decomposition far from thermodynamic equilibrium
|
Yang, Haiying
|
|
|
233 |
C |
p.
|
artikel
|
| 44 |
Lenaite (AgFeS2): A dynamically stable mineral with excellent thermoelectric performance
|
Govindaraj, Prakash
|
|
|
233 |
C |
p.
|
artikel
|
| 45 |
Machine learning aided design of Bi2WO6/MIL-53(Al) nanocomposites
|
Zhai, Xiuyun
|
|
|
233 |
C |
p.
|
artikel
|
| 46 |
Machine learning-based prediction and generation model for creep rupture time of Nickel-based alloys
|
Ma, Chang
|
|
|
233 |
C |
p.
|
artikel
|
| 47 |
Machine learning informed tetragonal ratio c/a of martensite
|
Liu, Hao-Xuan
|
|
|
233 |
C |
p.
|
artikel
|
| 48 |
Machine learning is funny but physics makes the money: How machine-learning potentials can advance computer-aided materials design in metallurgy
|
Hodapp, M.
|
|
|
233 |
C |
p.
|
artikel
|
| 49 |
Magnetic field effect on tunneling through triple barrier in AB bilayer graphene
|
Saley, Mouhamadou Hassane
|
|
|
233 |
C |
p.
|
artikel
|
| 50 |
Mapping material-property space of cellular metamaterials under uncertainty
|
Liu, Sheng
|
|
|
233 |
C |
p.
|
artikel
|
| 51 |
Mass uptake during oxidation of metallic alloys: Literature data collection, analysis, and FAIR sharing
|
Mishra, Saswat
|
|
|
233 |
C |
p.
|
artikel
|
| 52 |
MatSciRE: Leveraging pointer networks to automate entity and relation extraction for material science knowledge-base construction
|
Mullick, Ankan
|
|
|
233 |
C |
p.
|
artikel
|
| 53 |
Mechanical and fracture behaviour of pristine and defective single/bi-crystal graphene/Ti nanocomposites using molecular dynamics simulations
|
Singh, Jashveer
|
|
|
233 |
C |
p.
|
artikel
|
| 54 |
Molecular dynamics and first-principles calculations on the wetting behavior and mechanism of molten Al on nickel-infiltrated steel: A cross-scale simulation
|
Qu, Jiawei
|
|
|
233 |
C |
p.
|
artikel
|
| 55 |
Molecular dynamics simulation study to evaluate mechanical properties of plumbene using bending, oscillation and equilibrium MD approaches
|
Das, D.K.
|
|
|
233 |
C |
p.
|
artikel
|
| 56 |
Molecular insights into the microstructure, dynamics, wettability and mechanical properties of sodium aluminum silicate hydrate with saturated nanopores
|
Kang, Xin
|
|
|
233 |
C |
p.
|
artikel
|
| 57 |
New monoclinic ground state of FeSi
|
Galkin, Nikolay G.
|
|
|
233 |
C |
p.
|
artikel
|
| 58 |
Numerical analysis on the direction to improve thermal conductivity of polymer composites filled with spherical particles
|
Sun, Yingying
|
|
|
233 |
C |
p.
|
artikel
|
| 59 |
On two-dimensional metal borides (MBenes) as anode materials for metal-ion batteries: A first-principles study
|
Wang, Yusheng
|
|
|
233 |
C |
p.
|
artikel
|
| 60 |
Origin of gamma surface asymmetries in body-centered cubic refractory high entropy alloys
|
Anand, Abu
|
|
|
233 |
C |
p.
|
artikel
|
| 61 |
Orowan strengthening with consideration of thermal activation
|
Sun, Guangpeng
|
|
|
233 |
C |
p.
|
artikel
|
| 62 |
Phase-field model of char oxidation in ablative thermal protection system materials
|
Sessim, Marina
|
|
|
233 |
C |
p.
|
artikel
|
| 63 |
Polar NaTaO3/LaAlO3 (001) superlattices: A comparison of PBEsol and PBEsol+ U first-principles calculations
|
Portugal, Guilherme Ribeiro
|
|
|
233 |
C |
p.
|
artikel
|
| 64 |
Predicting grain boundary dislocation structures through multidimensional neural networks and high-throughput phase-field calculations
|
Qiu, Di
|
|
|
233 |
C |
p.
|
artikel
|
| 65 |
Prediction of mechanical properties of phagraphene nanosheets and nanotubes: A molecular dynamics study
|
Sharma, Aditya
|
|
|
233 |
C |
p.
|
artikel
|
| 66 |
Prediction of Ni-based alloy microstructure in wire arc additive manufacturing from cellular automata model
|
Staroselsky, Alexander
|
|
|
233 |
C |
p.
|
artikel
|
| 67 |
Quasiparticle energies and significant exciton effects of hydrogen and halogen passivated ultraflat stanene
|
Dong, Chao
|
|
|
233 |
C |
p.
|
artikel
|
| 68 |
ReaxFF molecular dynamics simulation of single-crystalline silicon plasma polishing and subsurface damage removal
|
Sun, Hao
|
|
|
233 |
C |
p.
|
artikel
|
| 69 |
RETRACTED: Influence of At%Ce on the electronic structure and mechanical properties of Al–Ce compounds from first-principles calculations
|
Wang, Haitao
|
|
|
233 |
C |
p.
|
artikel
|
| 70 |
Revisiting the diffusion coefficient calculation of Mg in face centred cubic aluminium
|
Ríos-Ramírez, J.J.
|
|
|
233 |
C |
p.
|
artikel
|
| 71 |
Ring-shaped nanomotors of heterojuncted carbon boron-nitride nanotubes
|
Sun, Qigang
|
|
|
233 |
C |
p.
|
artikel
|
| 72 |
Small-angle X-ray scattering simulations on a single Pt nanoparticle system: An analysis of structural characteristics
|
Chen, Jianyu
|
|
|
233 |
C |
p.
|
artikel
|
| 73 |
Strain-tuned full spin polarization and ndoping of phosphorene via the phosphorene/Co 3 Sn 3 S 2 heterojunction
|
Yang, Yao
|
|
|
233 |
C |
p.
|
artikel
|
| 74 |
Structures and energies of twist grain boundaries in Mg 2 SiO4 forsterite
|
Furstoss, Jean
|
|
|
233 |
C |
p.
|
artikel
|
| 75 |
Study of permeability and permittivity of α -Fe 2 O 3 using computer simulation method
|
Sun, Wang
|
|
|
233 |
C |
p.
|
artikel
|
| 76 |
Superconductivity in (Sr, Ba)B3Si3 clathrate compounds
|
Zhang, Xinyue
|
|
|
233 |
C |
p.
|
artikel
|
| 77 |
The Mott transition in the 5d 1 compound Ba 2 NaOsO 6 : A DFT+DMFT study with PAW spinor projectors
|
Fiore Mosca, Dario
|
|
|
233 |
C |
p.
|
artikel
|
| 78 |
Theoretical exploration and design of low-dimensional ferroelectrics
|
Zhang, Lei
|
|
|
233 |
C |
p.
|
artikel
|
| 79 |
Thermodynamic calculations using reverse Monte Carlo: A computational workflow for accelerated construction of phase diagrams for metal hydrides
|
Rana, Swati
|
|
|
233 |
C |
p.
|
artikel
|
| 80 |
Thermodynamic properties for metal oxides from first-principles
|
Brorsson, Joakim
|
|
|
233 |
C |
p.
|
artikel
|
| 81 |
The structure of deformation twins in BCC transition metals during nucleation and growth
|
Faisal, Anik H.M.
|
|
|
233 |
C |
p.
|
artikel
|
| 82 |
Topology of icosahedral network responsible for yielding in CuZr metallic glasses
|
Fan, B.B.
|
|
|
233 |
C |
p.
|
artikel
|
| 83 |
Towards physics-informed explainable machine learning and causal models for materials research
|
Ghosh, Ayana
|
|
|
233 |
C |
p.
|
artikel
|
| 84 |
Two-dimensional γ-PC3: A novel direct band gap semiconductor with ultrahigh carrier mobility for photovoltaics
|
Zhang, Wei
|
|
|
233 |
C |
p.
|
artikel
|
| 85 |
Unravelling the extra-hardening in chemically architectured high entropy alloys
|
Ammar, Kais
|
|
|
233 |
C |
p.
|
artikel
|
| 86 |
VASPMATE: An integrated user-interface program for high-throughput first principles computations through VASP code
|
Pan, Z.C.
|
|
|
233 |
C |
p.
|
artikel
|
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