| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A coupled theory for soft materials at finite strain with heat conduction, diffusion and chemical reactions
|
Zhong, Zheng
|
|
|
188 |
C |
p.
|
artikel
|
| 2 |
A first-principles investigation of interfacial properties and electronic structure of SiO2/Al interface
|
Zhang, Wenlong
|
|
|
188 |
C |
p.
|
artikel
|
| 3 |
AiiDAlab – an ecosystem for developing, executing, and sharing scientific workflows
|
Yakutovich, Aliaksandr V.
|
|
|
188 |
C |
p.
|
artikel
|
| 4 |
A machine learning framework for the temporal evolution of microstructure during static recrystallization of polycrystalline materials simulated by cellular automaton
|
Hashemi, Sepideh
|
|
|
188 |
C |
p.
|
artikel
|
| 5 |
A molecular dynamics study of dislocation-interphase boundary interactions in FCC/BCC phase transformation system
|
Sun, Zhipeng
|
|
|
188 |
C |
p.
|
artikel
|
| 6 |
An efficient method of calculating composition-dependent inter-diffusion coefficients based on compressed sensing method
|
Qin, Yi
|
|
|
188 |
C |
p.
|
artikel
|
| 7 |
An integrated microporosity model of 3D X-ray micro-tomography and directional solidification simulations for Ni-based single crystal superalloys
|
Liu, Keli
|
|
|
188 |
C |
p.
|
artikel
|
| 8 |
Application of a large-scale molecular dynamics approach to modelling the deposition of TiO2 thin films
|
Grigoriev, F.V.
|
|
|
188 |
C |
p.
|
artikel
|
| 9 |
Application of self-consistent rate equations approach for SiC (0001) surface epitaxial growth
|
Ai, Wensen
|
|
|
188 |
C |
p.
|
artikel
|
| 10 |
Artificial neural network potential for pure zinc
|
Nitol, Mashroor S.
|
|
|
188 |
C |
p.
|
artikel
|
| 11 |
A systematic study of interatomic potentials for mechanical behaviours of Ti-Al alloys
|
Pei, Qing-Xiang
|
|
|
188 |
C |
p.
|
artikel
|
| 12 |
Atomistic-scale modeling of nano-clay-filled shape memory polymers
|
Salman, M.
|
|
|
188 |
C |
p.
|
artikel
|
| 13 |
Characterization of metakaolinite micro-mechanical behaviors using MD simulation
|
Yang, Wei
|
|
|
188 |
C |
p.
|
artikel
|
| 14 |
CINEMAS: Comprehensively INtegrated Environment for advanced MAterials Simulations
|
Gupta, Kapil
|
|
|
188 |
C |
p.
|
artikel
|
| 15 |
Classification of atomic environments via the Gromov–Wasserstein distance
|
Kawano, Sakura
|
|
|
188 |
C |
p.
|
artikel
|
| 16 |
ClasSOMfier: A neural network for cluster analysis and detection of lattice defects
|
F. Troncoso, Javier
|
|
|
188 |
C |
p.
|
artikel
|
| 17 |
Comparative computational study of antiferromagnetic and mixed-valent diamagnetic phase of AgF2: Crystal, electronic and phonon structure and p-T phase diagram
|
Tokár, Kamil
|
|
|
188 |
C |
p.
|
artikel
|
| 18 |
Copper-graphene composites; developing the MEAM potential and investigating their mechanical properties
|
Agrawal, Arpit
|
|
|
188 |
C |
p.
|
artikel
|
| 19 |
Correlation between surface topological defects and fracture mechanism of γ-graphyne-like boron nitride nanosheets
|
Bagheri, Babak
|
|
|
188 |
C |
p.
|
artikel
|
| 20 |
Corrigendum to “First principles calculations of pressure dependent yielding in solute strengthened aluminium alloys” [Comput. Mater. Sci. 184 (2020) 109902]
|
Frafjord, Jonas
|
|
|
188 |
C |
p.
|
artikel
|
| 21 |
Creating graphene geometry diodes through fluorination: First-principles studies
|
Berdiyorov, G.R.
|
|
|
188 |
C |
p.
|
artikel
|
| 22 |
Crystal structure classification in ABO3 perovskites via machine learning
|
Behara, Santosh
|
|
|
188 |
C |
p.
|
artikel
|
| 23 |
Cu nanoprecipitate morphologies and interfacial energy densities in bcc Fe from density functional theory (DFT)
|
Garrett, A.M.
|
|
|
188 |
C |
p.
|
artikel
|
| 24 |
Deep learning model for predicting phase diagrams of block copolymers
|
Aoyagi, Takeshi
|
|
|
188 |
C |
p.
|
artikel
|
| 25 |
Designing new tetragonal Heusler materials using V, Cr, Fe and Ni doped Ti2CoGa: A first-principles study
|
Zhang, Qiangqiang
|
|
|
188 |
C |
p.
|
artikel
|
| 26 |
Design of Fe-based bulk metallic glasses for maximum amorphous diameter (D max) using machine learning models
|
Mastropietro, Daniel G.
|
|
|
188 |
C |
p.
|
artikel
|
| 27 |
Difference in the electron energy loss spectra between the spinel-type Na3LiTi5O12 and Li4Ti5O12 clarified by density functional theory calculations
|
Tada, Kohei
|
|
|
188 |
C |
p.
|
artikel
|
| 28 |
Dislocation-induced Y segregation at basal-prismatic interfaces in Mg
|
Huang, Zhifeng
|
|
|
188 |
C |
p.
|
artikel
|
| 29 |
Editorial Board
|
|
|
|
188 |
C |
p.
|
artikel
|
| 30 |
Effect of alloying elements on hydrogen enhanced decohesion in bcc iron
|
Kholtobina, Anastasiia S.
|
|
|
188 |
C |
p.
|
artikel
|
| 31 |
Effect of interatomic potential on the sputtering of Pd surfaces
|
Granberg, F.
|
|
|
188 |
C |
p.
|
artikel
|
| 32 |
Effect of strain on gas adsorption in tight gas carbonates: A DFT study
|
Elbashier, Elkhansa
|
|
|
188 |
C |
p.
|
artikel
|
| 33 |
Effects of active elements on adhesion of the Al2O3/Fe interface: A first principles calculation
|
Xie, Haonan
|
|
|
188 |
C |
p.
|
artikel
|
| 34 |
Effects of Amide-Based modifiers on surface activation and devulcanization of rubber
|
Faisal Kabirb, Sk
|
|
|
188 |
C |
p.
|
artikel
|
| 35 |
Effects of magnesium dopants on grain boundary migration in aluminum-magnesium alloys
|
Kazemi, Amirreza
|
|
|
188 |
C |
p.
|
artikel
|
| 36 |
Effects of substrate bias voltage on structure and internal stress of amorphous carbon films on γ-Fe substrate: Molecular dynamics simulation
|
Zhang, Silong
|
|
|
188 |
C |
p.
|
artikel
|
| 37 |
Effects of temperature and grain size on the mechanical properties of polycrystalline quartz
|
Ma, Zhaoyang
|
|
|
188 |
C |
p.
|
artikel
|
| 38 |
Efficient magnetic superstructure optimization with Θ Φ
|
Plekhanov, Evgeny A.
|
|
|
188 |
C |
p.
|
artikel
|
| 39 |
Electronic, optical, vibrational and thermodynamic properties of phaBN structure: A first principles study
|
Pontes, J.M.
|
|
|
188 |
C |
p.
|
artikel
|
| 40 |
Exploration of new phase structure of FePd crystalline alloy with a stoichiometric of 1:1
|
Yu, Guo-liang
|
|
|
188 |
C |
p.
|
artikel
|
| 41 |
Exploring thermoelectric properties and stability of half-Heusler PtXSn (X = Zr, Hf) semiconductors: A first principle investigation
|
Ahmad Khandy, Shakeel
|
|
|
188 |
C |
p.
|
artikel
|
| 42 |
Extraction of material properties through multi-fidelity deep learning from molecular dynamics simulation
|
Islam, Mahmudul
|
|
|
188 |
C |
p.
|
artikel
|
| 43 |
First principles calculations of 3d-4d transition metal based LiMgPdSn–type FeCrRuZ (Z = Al, Ga, In, Si) equiatomic quaternary Heusler alloys
|
Chinnadurai, Kanagaraj
|
|
|
188 |
C |
p.
|
artikel
|
| 44 |
First-Principles Study of the Effect of Doped Metal Atoms Pd, Mg and Ti on Tritium Release from Li2O (111) Surface
|
Zhu, Jun
|
|
|
188 |
C |
p.
|
artikel
|
| 45 |
Hardening Ni3Al via complex stacking faults and twinning boundary
|
Zhang, Zhiwei
|
|
|
188 |
C |
p.
|
artikel
|
| 46 |
High-throughput calculations based on the small set of ordered structures method for non-equimolar high entropy alloys
|
Sorkin, V.
|
|
|
188 |
C |
p.
|
artikel
|
| 47 |
Hydrogen solubility and diffusivity near surface of nickel single crystals: Some implications of elastic energy
|
Traisnel, C.
|
|
|
188 |
C |
p.
|
artikel
|
| 48 |
Influence mechanisms of the surface morphologies on the elementary diffusion kinetics on the Cu (110) surface
|
Lian, Xin
|
|
|
188 |
C |
p.
|
artikel
|
| 49 |
Influence of different exchange–correlation potentials on twisted structures of bilayer XS2 (X = Mo, Cr)
|
Sun, Feng
|
|
|
188 |
C |
p.
|
artikel
|
| 50 |
Influence of surface-modified glass fibers on interfacial properties of GF/PEEK composites using molecular dynamics
|
Pan, Lei
|
|
|
188 |
C |
p.
|
artikel
|
| 51 |
Inverse design of composite metal oxide optical materials based on deep transfer learning and global optimization
|
Dong, Rongzhi
|
|
|
188 |
C |
p.
|
artikel
|
| 52 |
Investigation of native defects and impurities in X-N (X = Al, Ga, In)
|
Chen, Yingjie
|
|
|
188 |
C |
p.
|
artikel
|
| 53 |
Investigation of the mechanical properties and fracture mechanisms of graphene/WSe2 vertical heterostructure: A molecular dynamics study
|
Chowdhury, Emdadul Haque
|
|
|
188 |
C |
p.
|
artikel
|
| 54 |
Low thermal conductivity and good thermoelectric performance in mercury chalcogenides
|
Liu, Jianye
|
|
|
188 |
C |
p.
|
artikel
|
| 55 |
Machine learning-based prediction of phases in high-entropy alloys
|
Machaka, Ronald
|
|
|
188 |
C |
p.
|
artikel
|
| 56 |
Machine learning potentials for tobermorite minerals
|
Kobayashi, Keita
|
|
|
188 |
C |
p.
|
artikel
|
| 57 |
Manipulation of band alignment in InSe/GaTe and InSe/InS van der Waals heterostructures
|
Li, Tongwei
|
|
|
188 |
C |
p.
|
artikel
|
| 58 |
Mechanistic pathway of water adsorption to impact on the nonlinear elasticity of single-crystalline ZnO NWs
|
Wang, R.J.
|
|
|
188 |
C |
p.
|
artikel
|
| 59 |
Microstructural evolution in ZrCu metallic glass under neutron irradiation
|
Dong, Yi-fu
|
|
|
188 |
C |
p.
|
artikel
|
| 60 |
Modulating the properties of multifunctional semiconductors by means of morphology: Theory meets experiments
|
Gouveia, Amanda F.
|
|
|
188 |
C |
p.
|
artikel
|
| 61 |
Molecular dynamic simulation for studying transport characteristics of confined water between sandwiched albite-quartz systems under cyclic thermal–mechanical couplings
|
Wang, Junxia
|
|
|
188 |
C |
p.
|
artikel
|
| 62 |
Molecular dynamics simulation and DFT calculation of “green” scale and corrosion inhibitor
|
Chen, Xuesong
|
|
|
188 |
C |
p.
|
artikel
|
| 63 |
Monte Carlo study combined with Blume-Capel model of ferroelectric phase transitions of a naphthalene-like structure with defects
|
Sahdane, T.
|
|
|
188 |
C |
p.
|
artikel
|
| 64 |
Nanofriction behaviors between silicon-doped diamond-like carbon films under different testing conditions
|
Yin, Zhiyuan
|
|
|
188 |
C |
p.
|
artikel
|
| 65 |
Nano mechanical property analysis of single crystal copper using Berkovich nano indenter and molecular dynamic simulation
|
Huang, Jiankang
|
|
|
188 |
C |
p.
|
artikel
|
| 66 |
New insights into the band gaps and nonlinear optical properties of borate crystals
|
Li, Rukang
|
|
|
188 |
C |
p.
|
artikel
|
| 67 |
Novel structural phase and superconductivity of W-Te compounds under high pressures
|
Pu, Chunying
|
|
|
188 |
C |
p.
|
artikel
|
| 68 |
On the significance of model design in atomistic calculations of the Peierls stress in Nb
|
Jian, Wu-Rong
|
|
|
188 |
C |
p.
|
artikel
|
| 69 |
Optimal allocation of computational resources based on Gaussian process: Application to molecular dynamics simulations
|
Chilleri, John
|
|
|
188 |
C |
p.
|
artikel
|
| 70 |
Origin of ultra-wide IR transmission and ultra-large birefringence of mercurous halide series with one dimensional chain-like structure: An ab initio study
|
Li, Rongzhen
|
|
|
188 |
C |
p.
|
artikel
|
| 71 |
Phase-field model with relaxation of the partition coefficient
|
Kim, Seong Gyoon
|
|
|
188 |
C |
p.
|
artikel
|
| 72 |
Phase-field simulation of the interaction between intergranular voids and grain boundaries during radiation in UO2
|
Jiang, Yanbo
|
|
|
188 |
C |
p.
|
artikel
|
| 73 |
Phononic mechanism determining threshold speed of wearless sliding nanofriction clarified based on molecular dynamics simulations
|
Hayashi, Keiji
|
|
|
188 |
C |
p.
|
artikel
|
| 74 |
Piezoelectric properties of ferroelectric perovskite superlattices with polar discontinuity
|
Lebedev, Alexander I.
|
|
|
188 |
C |
p.
|
artikel
|
| 75 |
Piezoresistive detection of simulated hotspots and the effects of low velocity impact at the mesoscale in nanocomposite bonded energetic materials via multiphysics peridynamics modeling
|
Talamadupula, Krishna Kiran
|
|
|
188 |
C |
p.
|
artikel
|
| 76 |
Plane wave study on the localized-extended transition in the one-dimensional incommensurate systems
|
Chen, Huajie
|
|
|
188 |
C |
p.
|
artikel
|
| 77 |
Potential thermoelectric candidate monolayer silicon diphosphide (SiP2) from a first-principles calculation
|
Zhang, Pei
|
|
|
188 |
C |
p.
|
artikel
|
| 78 |
Pseudoelasticity in twinned α-Fe nanowires under bending
|
Yang, Yang
|
|
|
188 |
C |
p.
|
artikel
|
| 79 |
Quantum capacitance of supercapacitor electrodes based on germanene influenced by vacancy and co-doping: A first-principles study
|
Zhou, Qingxiao
|
|
|
188 |
C |
p.
|
artikel
|
| 80 |
Second-nearest-neighbor modified embedded-atom method interatomic potential for V-M (M = Cu, Mo, Ti) binary systems
|
Wang, Jaemin
|
|
|
188 |
C |
p.
|
artikel
|
| 81 |
Shock responses of nanoporous copper with helium doping by molecular dynamics simulations
|
Wang, Xin-Xin
|
|
|
188 |
C |
p.
|
artikel
|
| 82 |
Size-selective, rapid dynamics of large, hetero-epitaxial islands on fcc(001) surfaces
|
Uche, Obioma U.
|
|
|
188 |
C |
p.
|
artikel
|
| 83 |
Spherical Gaussians: An intuitive method for creating complex anisotropies in interface energies for the phase field method
|
Bair, Jacob L.
|
|
|
188 |
C |
p.
|
artikel
|
| 84 |
Stability of CH4, CO2, and H2S in two-dimensional clathrate hydrates
|
Zhang, Yingnan
|
|
|
188 |
C |
p.
|
artikel
|
| 85 |
Stabilizing the hexagonal diamond metastable phase in silicon nanowires
|
Béjaud, R.
|
|
|
188 |
C |
p.
|
artikel
|
| 86 |
Strain dependent electronic transport of pristine Si and Ge nanowires
|
Jariwala, P.H.
|
|
|
188 |
C |
p.
|
artikel
|
| 87 |
Strain-tunable giant anisotropic conductivity in the polar metal of KNbO3/BaTiO3 ferroelectric superlattice
|
Li, Gang
|
|
|
188 |
C |
p.
|
artikel
|
| 88 |
Strengthening effect of graphene-edge dislocation interaction in graphene reinforced copper matrix composites
|
Zhu, Jiandie
|
|
|
188 |
C |
p.
|
artikel
|
| 89 |
Structure effect on intrinsic piezoelectricity in septuple-atomic-layer MSi 2 N 4 (M=Mo and W)
|
Guo, San-Dong
|
|
|
188 |
C |
p.
|
artikel
|
| 90 |
Superhard B28N32 with three-dimensional metallicity: First-principles prediction
|
Xiong, Mei
|
|
|
188 |
C |
p.
|
artikel
|
| 91 |
The buckling behavior of single-layer MoS2 sheets with kirigami-inspired structures under compression
|
Han, Yekun
|
|
|
188 |
C |
p.
|
artikel
|
| 92 |
The deformation mechanism in cold-welded gold nanowires due to dislocation emission
|
Cui, Yi
|
|
|
188 |
C |
p.
|
artikel
|
| 93 |
The influence of alloying on the stacking fault energy of gold from density functional theory calculations
|
Goyal, Anuj
|
|
|
188 |
C |
p.
|
artikel
|
| 94 |
The influence of grain size on the hydrogen diffusion in bcc Fe
|
Ramunni, Viviana P.
|
|
|
188 |
C |
p.
|
artikel
|
| 95 |
The interface properties of defective graphene on aluminium: A first-principles calculation
|
Chen, Yichuan
|
|
|
188 |
C |
p.
|
artikel
|
| 96 |
The mechanical and thermal properties of (Th,U)Si compounds: A systematic density functional theory research
|
Shi, Diwei
|
|
|
188 |
C |
p.
|
artikel
|
| 97 |
Theoretical investigation on the effects of electric field on the electronic structure and spectroscopic properties of Zn6−xCdxS6 clusters as model systems of semiconductor quantum dots
|
de Jesus, João Paulo Almirão
|
|
|
188 |
C |
p.
|
artikel
|
| 98 |
Theoretical prediction of large anisotropic magnetocaloric effect in MnP
|
Tran, Hung Ba
|
|
|
188 |
C |
p.
|
artikel
|
| 99 |
Tight-binding study of beryllium
|
McGrady, Joseph W.
|
|
|
188 |
C |
p.
|
artikel
|
| 100 |
Tunable and sizeable band gaps in strained SiC3/hBN vdW heterostructures: A potential replacement for graphene in future nanoelectronics
|
Ullah, Saif
|
|
|
188 |
C |
p.
|
artikel
|
| 101 |
Utilizing Gaussian processes to fit high dimension thermodynamic data that includes estimated variability
|
Couperthwaite, Richard
|
|
|
188 |
C |
p.
|
artikel
|
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