| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio prediction of half-metallicity, stability and reconstruction in Cu3TaTe4 (100) surface
|
Lalroliana, Bernard
|
|
|
230 |
C |
p.
|
artikel
|
| 2 |
Accelerated feasible screening of flame-retardant polymeric composites using data-driven multi-objective optimization
|
Chen, Fengqing
|
|
|
230 |
C |
p.
|
artikel
|
| 3 |
A combined kinetic Monte Carlo and phase field approach to model thermally activated dislocation motion
|
Peng, Xiaoyao
|
|
|
230 |
C |
p.
|
artikel
|
| 4 |
A consistent phase field model for brittle fracture with new crack driving force
|
Yu, Yuanfeng
|
|
|
230 |
C |
p.
|
artikel
|
| 5 |
A deep adversarial approach for the generation of synthetic titanium alloy microstructures with limited training data
|
Haribabu, Gowtham Nimmal
|
|
|
230 |
C |
p.
|
artikel
|
| 6 |
A deep insight into the mechanical properties of Mg-Sc alloys through DFT
|
Zhao, Wenbin
|
|
|
230 |
C |
p.
|
artikel
|
| 7 |
A first-principles study of ternary metal chalcogenides Ba 2 MnX 3 ( X = Te,Se,S ) for efficient thermoelectric applications empowered by machine-learning interatomic potential
|
Rakshit, Medha
|
|
|
230 |
C |
p.
|
artikel
|
| 8 |
A literature-mining method of integrating text and table extraction for materials science publications
|
Zhang, Rui
|
|
|
230 |
C |
p.
|
artikel
|
| 9 |
Angular dependent potential for Al-Zr binary system to study the initial heterogeneous nucleation behavior of liquid Al on L12-Al3Zr
|
Yang, Tianxing
|
|
|
230 |
C |
p.
|
artikel
|
| 10 |
A phase-field model for ferroelectric materials—Based on the multiphase-field method
|
Fan, Ling
|
|
|
230 |
C |
p.
|
artikel
|
| 11 |
A phase-field study of the peritectic reaction mechanisms in Fe-Ni alloys
|
Wang, Jiahao
|
|
|
230 |
C |
p.
|
artikel
|
| 12 |
A refined numerical simulation approach to assess the neutron irradiation effect on the mechanical behavior of wurtzite GaN
|
Li, Tiankun
|
|
|
230 |
C |
p.
|
artikel
|
| 13 |
A scalable crystal representation for reverse engineering of novel inorganic materials using deep generative models
|
Bajpai, Rochan
|
|
|
230 |
C |
p.
|
artikel
|
| 14 |
A second nearest-neighbor modified embedded-atom method combined with a charge equilibration interatomic potential for the Al-O binary system
|
Lee, Ji-Su
|
|
|
230 |
C |
p.
|
artikel
|
| 15 |
A sensitivity analysis of twinning crystal plasticity finite element model using single crystal and poly crystal Zircaloy
|
Kulkarni, Shank S.
|
|
|
230 |
C |
p.
|
artikel
|
| 16 |
A theoretical exploration of catechol sensitization of C-doped bronze TiO2 surfaces for photochemical systems
|
Heffner, Herman
|
|
|
230 |
C |
p.
|
artikel
|
| 17 |
Atomistic simulation of carbide formation in ferrite
|
Slooter, R.J.
|
|
|
230 |
C |
p.
|
artikel
|
| 18 |
Atomistic study of hydrogen diffusion in presence of defects in bcc and fcc iron
|
Smirnova, D.
|
|
|
230 |
C |
p.
|
artikel
|
| 19 |
Binding of uranyl cations to a Zr-based metal-organic framework by density functional theory
|
Liu, Yuan
|
|
|
230 |
C |
p.
|
artikel
|
| 20 |
Boltzmann transport equation simulation of phonon transport across GaN/AlN interface
|
Hu, Baoyi
|
|
|
230 |
C |
p.
|
artikel
|
| 21 |
Characteristics and influencing factors of interaction between hydrophobic surface and drag-reducing polymer: A MC and MD simulation study
|
Meng, Junqing
|
|
|
230 |
C |
p.
|
artikel
|
| 22 |
Chiral phonon in the cubic system based on the Laves phase of A Bi2 ( A = K, Rb, Cs)
|
Basak, Surajit
|
|
|
230 |
C |
p.
|
artikel
|
| 23 |
Coarse-grained molecular simulation of the role of curing rates on the structure and strength of polyurea
|
Liu, Minghao
|
|
|
230 |
C |
p.
|
artikel
|
| 24 |
Computational approach to the Ag-Ti system
|
Gierlotka, Wojciech
|
|
|
230 |
C |
p.
|
artikel
|
| 25 |
Conflicting primary and secondary properties of thermoelectric devices – A case study on the thermomechanical behavior of ZrNiSn
|
Music, Denis
|
|
|
230 |
C |
p.
|
artikel
|
| 26 |
Construction of a new n-body potential and multi-scale investigations of the direct alloying behaviors for immiscible W/Cu system
|
Chen, Xin
|
|
|
230 |
C |
p.
|
artikel
|
| 27 |
Cr diffusion at the FeCr/Cr2O3 interface: A first-principles study
|
Zhang, Yong-Shuai
|
|
|
230 |
C |
p.
|
artikel
|
| 28 |
Data driven design of compositionally complex energy materials
|
Wang, Lin
|
|
|
230 |
C |
p.
|
artikel
|
| 29 |
Data-driven methods for diffusivity prediction in nuclear fuels
|
Craven, Galen T.
|
|
|
230 |
C |
p.
|
artikel
|
| 30 |
Density functional study of atomic arrangements in CrMnFeCoNi high-entropy alloy and their impact on vacancy formation energy and segregation
|
Kang, ShinYoung
|
|
|
230 |
C |
p.
|
artikel
|
| 31 |
Development of an interatomic potential for the W–Ta system
|
Sharma, Bajrang
|
|
|
230 |
C |
p.
|
artikel
|
| 32 |
Distance-based graphical indices for predicting thermodynamic properties of benzenoid hydrocarbons with applications
|
Hayat, Sakander
|
|
|
230 |
C |
p.
|
artikel
|
| 33 |
Editorial Board
|
|
|
|
230 |
C |
p.
|
artikel
|
| 34 |
Effect of a micro-scale dislocation pileup on the atomic-scale multi-variant phase transformation and twinning
|
Peng, Yipeng
|
|
|
230 |
C |
p.
|
artikel
|
| 35 |
Effect of rare-earth elements on the interface of WC/α-Fe cemented carbide: A first-principles calculation
|
Zhang, Xueqing
|
|
|
230 |
C |
p.
|
artikel
|
| 36 |
Effect of stereo-chemistry and hydrophilic nature of synthetic carboxylic acid polymers on conformation, intermolecular structure and hydration at air-water interface
|
Kurapati, Raviteja
|
|
|
230 |
C |
p.
|
artikel
|
| 37 |
Effects of lattice structure on the electronic properties of helically symmetric nanotubes
|
Carvalho, Ana Claudia Monteiro
|
|
|
230 |
C |
p.
|
artikel
|
| 38 |
Effects of structure parameters on kink states of two-dimensional valley photonic crystals
|
Zhang, Yu
|
|
|
230 |
C |
p.
|
artikel
|
| 39 |
Elucidating precipitation in FeCrAl alloys through explainable AI: A case study
|
Ravi, Sandipp Krishnan
|
|
|
230 |
C |
p.
|
artikel
|
| 40 |
Energy and morphology of martensite–twinned martensite interface in CuAlNi shape memory alloy: A phase-field study
|
Amini, Seyedshoja
|
|
|
230 |
C |
p.
|
artikel
|
| 41 |
Establishing stability of the novel layered ternary tri-chalogenide materials: Emergence of a new generation of earth abundant HER catalysts
|
Alam, Khorsed
|
|
|
230 |
C |
p.
|
artikel
|
| 42 |
Evaluating the influence of non-glide strain on prismatic dislocation in Mg using density functional theory calculations and the Peierls–Nabarro model
|
Singhaneka, Suraj
|
|
|
230 |
C |
p.
|
artikel
|
| 43 |
Exploring structural transitions at grain boundaries in Nb using a generalized embedded atom interatomic potential
|
Sun, Hong
|
|
|
230 |
C |
p.
|
artikel
|
| 44 |
Exploring the impact of backbone architecture on the thermal decomposition of silicon-containing arylacetylene resins
|
Hu, Yaxi
|
|
|
230 |
C |
p.
|
artikel
|
| 45 |
First-principles study on interfacial structure and strength of SiC/VC nano-layered hard coatings
|
Jiang, Liwu
|
|
|
230 |
C |
p.
|
artikel
|
| 46 |
Formation of degraded LDPE surfaces using mechanical cleavage and shock compression analyzed by means of molecular dynamics simulations
|
Panczyk, Tomasz
|
|
|
230 |
C |
p.
|
artikel
|
| 47 |
Frontal cellular automata for modelling microstructure evolution: Computational complexity analysis
|
Svyetlichnyy, Dmytro
|
|
|
230 |
C |
p.
|
artikel
|
| 48 |
Graph neural network for predicting the effective properties of polycrystalline materials: A comprehensive analysis
|
Dai, Minyi
|
|
|
230 |
C |
p.
|
artikel
|
| 49 |
High carrier mobility and broad spectrum GaSe/SnSe van der Waals heterostructure optoelectronic devices: First-principles study
|
Wu, Ziqiao
|
|
|
230 |
C |
p.
|
artikel
|
| 50 |
Incorporation of indium into GaN layers in the context of MOVPE thermodynamics and growth – Ab initio studies
|
Kempisty, Pawel
|
|
|
230 |
C |
p.
|
artikel
|
| 51 |
Interaction between components of polymeric light emitting electrochemical cells: A DFT case study for MDMO-PPV/KCF3SO3/PEO system
|
Galindo, Levy A.
|
|
|
230 |
C |
p.
|
artikel
|
| 52 |
Interplay of magnetism and band topology in Eu 1 − x Ca x Mg 2 Bi 2 (x=0, 0.5, 0.67) from first principles study
|
Choudhury, Amarjyoti
|
|
|
230 |
C |
p.
|
artikel
|
| 53 |
Introduction to elastically isotropic β -Ti alloys
|
Sobczak, C.
|
|
|
230 |
C |
p.
|
artikel
|
| 54 |
Investigating elastic constants across diverse strain-matrix sets
|
Liu, Zhong-Li
|
|
|
230 |
C |
p.
|
artikel
|
| 55 |
Investigating representation schemes for surrogate modeling of High Entropy Alloys
|
Debnath, Arindam
|
|
|
230 |
C |
p.
|
artikel
|
| 56 |
Low-cost thermal/environmental barrier coatings: A first-principles study
|
Hao, Shiqiang
|
|
|
230 |
C |
p.
|
artikel
|
| 57 |
Machine learning based inverse framework for predicting the transverse and shear modulus of carbon fiber
|
Divakarraju, P V
|
|
|
230 |
C |
p.
|
artikel
|
| 58 |
Machine learning for interpreting coherent X-ray speckle patterns
|
Shen, Mingren
|
|
|
230 |
C |
p.
|
artikel
|
| 59 |
Magnetic ground state of holmium nitride
|
Matas, Martin
|
|
|
230 |
C |
p.
|
artikel
|
| 60 |
Microstructure and mechanical properties of novel medium-entropy carbide ceramics
|
Liu, Lichen
|
|
|
230 |
C |
p.
|
artikel
|
| 61 |
Microstructure modeling of nuclear structural materials: Recent progress and future directions
|
Ke, Jia-Hong
|
|
|
230 |
C |
p.
|
artikel
|
| 62 |
mkite: A distributed computing platform for high-throughput materials simulations
|
Schwalbe-Koda, Daniel
|
|
|
230 |
C |
p.
|
artikel
|
| 63 |
Modified embedded atom method interatomic potential for FCC γ-cerium
|
Kizzire, Dayton G.
|
|
|
230 |
C |
p.
|
artikel
|
| 64 |
Modified embedded atom method interatomic potentials for the Fe-Al, Fe-Cu, Fe-Nb, Fe-W, and Co-Nb binary alloys
|
Muralles, Mario
|
|
|
230 |
C |
p.
|
artikel
|
| 65 |
Molecular dynamics simulations of droplet coalescence and impact dynamics on the modified surfaces: A review
|
Li, Tao
|
|
|
230 |
C |
p.
|
artikel
|
| 66 |
Molecular dynamics study on the uniaxial tensile behavior of mono-layer MoTe2 film defected by mirror twin boundary
|
Shao, Yu-Fei
|
|
|
230 |
C |
p.
|
artikel
|
| 67 |
Multi-phase-field simulation of D019-χ transformation in Co-Al-W superalloy with L12-γ′ + fcc-γ phases
|
Li, Yongsheng
|
|
|
230 |
C |
p.
|
artikel
|
| 68 |
Nanoscale phenomena during wetting of copper on nickel-based superalloy: A molecular dynamics study
|
Chen, Jiayi
|
|
|
230 |
C |
p.
|
artikel
|
| 69 |
Nonlinear probabilistic virtual sample generation using Gaussian process latent variable model and fitting for rubber material
|
Chen, Wenlong
|
|
|
230 |
C |
p.
|
artikel
|
| 70 |
Optical absorption enhancement of TiO2 via plasmonic effect of gold nanoparticles in volatile organic compounds medium
|
Afriani, Fitri
|
|
|
230 |
C |
p.
|
artikel
|
| 71 |
Persistence of abnormal grain growth in the presence of grain boundary complexion transitions: Thermodynamic analysis and phase field modeling
|
De, Partha Sarathi
|
|
|
230 |
C |
p.
|
artikel
|
| 72 |
Quantum confinement effect on the electronic and optical properties of two-dimensional halide perovskites
|
Wang, Sanjun
|
|
|
230 |
C |
p.
|
artikel
|
| 73 |
Rational design of Two-Dimensional Buckled-Hexagonal Nb2S2 monolayer as an efficient anode material for Ca-ion Batteries: A First-Principles study
|
Chowdhury, Somnath
|
|
|
230 |
C |
p.
|
artikel
|
| 74 |
Reactive molecular dynamics simulations on the mechanism of the different protection methods of KAPTON during atomic oxygen impact
|
Wei, Dahai
|
|
|
230 |
C |
p.
|
artikel
|
| 75 |
Revealing the real structure of M7C3 by high-throughput DFT calculations
|
He, Yuenian
|
|
|
230 |
C |
p.
|
artikel
|
| 76 |
Robust crystal structure identification at extreme conditions using a density-independent spectral descriptor and supervised learning
|
Lafourcade, Paul
|
|
|
230 |
C |
p.
|
artikel
|
| 77 |
Simulated surface diffusion in nanoporous gold and its dependence on surface curvature
|
Winkeljohn, Conner Marie
|
|
|
230 |
C |
p.
|
artikel
|
| 78 |
Strain-induced grain boundary migration and grain rotation in polycrystalline metals: Atomic-and meso-scale phase field simulations
|
Mao, Hong
|
|
|
230 |
C |
p.
|
artikel
|
| 79 |
Structural and electronic properties of Ta2O5 with one formula unit
|
Tong, Yangwu
|
|
|
230 |
C |
p.
|
artikel
|
| 80 |
Synthesis of hollow bimetallic nanoparticles from Ultrafast Laser Irradiation: An atomistic simulation study
|
Prada, Alejandro
|
|
|
230 |
C |
p.
|
artikel
|
| 81 |
System identification and artificial intelligent (AI) modelling of the molten salt electrolysis process for prediction of the anode effect
|
Kaya, Ozan
|
|
|
230 |
C |
p.
|
artikel
|
| 82 |
The effect of screw dislocation on Helium Bubble growth in Tungsten: molecular dynamic simulation study
|
Wang, Zexuan
|
|
|
230 |
C |
p.
|
artikel
|
| 83 |
Theoretical analysis of the charge carrier transport in thin layers of disordered materials with exponential band tail states
|
Nikerov, Dmitrii V.
|
|
|
230 |
C |
p.
|
artikel
|
| 84 |
The role of atomistic processes in growth of Cu–Ni metallic/bimetallic nanoparticles
|
Ilker, Efe
|
|
|
230 |
C |
p.
|
artikel
|
| 85 |
The structural exploration of thermodynamics and dynamics in Ti-Ni liquid by ab initio molecular dynamics simulation
|
Li, Jiayin
|
|
|
230 |
C |
p.
|
artikel
|
| 86 |
Ultra-hard hexagonal C12 with C3 cyclopropane-like moiety from first principles
|
Matar, Samir F.
|
|
|
230 |
C |
p.
|
artikel
|
| 87 |
Unraveling the relationships between heat-shielding properties and crystal structure using first-principles calculations
|
Yoshida, Tomohiro
|
|
|
230 |
C |
p.
|
artikel
|
| 88 |
Unsupervised learning for structure detection in plastically deformed crystals
|
Barbot, Armand
|
|
|
230 |
C |
p.
|
artikel
|
| 89 |
Validation and application of cellular automaton model for microstructure evolution in IN718 during directed energy deposition
|
Yuan, Lang
|
|
|
230 |
C |
p.
|
artikel
|
| 90 |
Vibrational contributions to the electro-optic effect of BBO, KTP and RTP crystals
|
Li, Rukang
|
|
|
230 |
C |
p.
|
artikel
|
| 91 |
Voxelized atomic structure framework for materials design and discovery
|
Barry, Matthew C.
|
|
|
230 |
C |
p.
|
artikel
|
| 92 |
Weak segregation and accelerated diffusion of Li at twin boundaries in Cu from DFT: Implications for current collectors in Li-ion batteries
|
Kartamyshev, A.I.
|
|
|
230 |
C |
p.
|
artikel
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