| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Accurate and reproducible mobility estimation enables high-throughput analysis of organic field-effect transistors
|
Verma, Vishash
|
|
|
214 |
C |
p.
|
artikel
|
| 2 |
Adaptive moving environment for efficient molecular dynamics simulations of high-fluence ion irradiation
|
Fridlund, C.
|
|
|
214 |
C |
p.
|
artikel
|
| 3 |
A DFT+U approach to doped SrTiO3 for solar harvesting applications
|
Ahmed, Shahran
|
|
|
214 |
C |
p.
|
artikel
|
| 4 |
Adsorption/dissociation process of H2S on different FeS2(100) surfaces
|
Wen, Xiangli
|
|
|
214 |
C |
p.
|
artikel
|
| 5 |
A high-throughput ab-initio study of diverse glasses: Accuracy of the atomic structure and refractive index
|
Hoon Lee, Sung
|
|
|
214 |
C |
p.
|
artikel
|
| 6 |
An accurate computational model to study the Ag-doping effect on SrTiO3
|
Azevedo, Sérgio A.
|
|
|
214 |
C |
p.
|
artikel
|
| 7 |
An adaptive local algorithm for solving the phase-field evolution equation in the phase-field model for fracture
|
Wang, Qiao
|
|
|
214 |
C |
p.
|
artikel
|
| 8 |
An analytical method to quantify the statistics of energy landscapes in random solid solutions
|
Jagatramka, Ritesh
|
|
|
214 |
C |
p.
|
artikel
|
| 9 |
An atomistic study of the thermal and anti-thermal behavior of incoherent twin step migration under an elastic energy driving force
|
He, Tingting
|
|
|
214 |
C |
p.
|
artikel
|
| 10 |
A theoretical insight into the mechanical properties and phonon thermal conductivity of biphenylene network structure
|
Hamed Mashhadzadeh, Amin
|
|
|
214 |
C |
p.
|
artikel
|
| 11 |
Atomic-scale study on particle movement mechanism during silicon substrate cleaning using ReaxFF MD
|
Zeng, Qinyang
|
|
|
214 |
C |
p.
|
artikel
|
| 12 |
A two-step optimization approach for structures investigation of Pd-Ir bimetallic nanoclusters
|
Fan, Tian-E
|
|
|
214 |
C |
p.
|
artikel
|
| 13 |
Bayesian calibration of interatomic potentials for binary alloys
|
Hegde, Arun
|
|
|
214 |
C |
p.
|
artikel
|
| 14 |
B/C-doped MoS2 as promising materials for nitrogen removal from natural gas: A first-principles computational study
|
Wu, Shuang
|
|
|
214 |
C |
p.
|
artikel
|
| 15 |
Boron carbide nanopillars under impact loading: Mechanical response and amorphous bands formation mechanism
|
Li, Xianming
|
|
|
214 |
C |
p.
|
artikel
|
| 16 |
Chemical ordering effect on the radiation resistance of a CoNiCrFeMn high-entropy alloy
|
Li, Yangen
|
|
|
214 |
C |
p.
|
artikel
|
| 17 |
Corrigendum to “A simple formula for calculating the carrier relaxation time” [Comput. Mater. Sci. 213 (2022) 111678]
|
Mili, I.
|
|
|
214 |
C |
p.
|
artikel
|
| 18 |
Data-driven modeling of an elastomer bushing system under various visco-hyperelastic deformations
|
Daareyni, Amirmohammad
|
|
|
214 |
C |
p.
|
artikel
|
| 19 |
De-densifying metallic nanowire networks using betweenness centrality
|
Trebach, Adam
|
|
|
214 |
C |
p.
|
artikel
|
| 20 |
DFT modeling of electronic and mechanical properties of polytwistane using line symmetry group theory
|
Domnin, Anton V.
|
|
|
214 |
C |
p.
|
artikel
|
| 21 |
Diffuse-interface modelling of multicomponent diffusion and phase separation in the U-O-Zr ternary system
|
Rasolofomanana, M.A.
|
|
|
214 |
C |
p.
|
artikel
|
| 22 |
Editorial Board
|
|
|
|
214 |
C |
p.
|
artikel
|
| 23 |
Effect of alloying elements on the interface of fcc-Fe/Ni3Al by first principle calculations
|
Guo, Xin
|
|
|
214 |
C |
p.
|
artikel
|
| 24 |
Effect of irradiation defects on the plastic slip of {112} grain boundary: Atomic scale study
|
Kvashin, N.
|
|
|
214 |
C |
p.
|
artikel
|
| 25 |
Effect of single and mixed Bi, Ga doping on the magnetic properties of Y3Fe5O12
|
Martínez-Aguilar, E.
|
|
|
214 |
C |
p.
|
artikel
|
| 26 |
Electronic structure and effective mass analysis of doped TiO 2 (anatase) systems using DFT+ U
|
Raghav, Abhishek
|
|
|
214 |
C |
p.
|
artikel
|
| 27 |
Establishing reduced-order process-structure linkages from phase field simulations of dendritic grain growth during solidification
|
Zhao, Jiajun
|
|
|
214 |
C |
p.
|
artikel
|
| 28 |
ExaCA: A performance portable exascale cellular automata application for alloy solidification modeling
|
Rolchigo, Matt
|
|
|
214 |
C |
p.
|
artikel
|
| 29 |
First-principles prediction of electrochemical polarization and mechanical behavior in Mg based intermetallics
|
Mishra, Pragyandipta
|
|
|
214 |
C |
p.
|
artikel
|
| 30 |
First-principles study of 3sp impurity (S, P, Si, Al) effects on vacancy-mediated diffusion in Ni and Ni-33Cr alloys
|
Ke, Jia-Hong
|
|
|
214 |
C |
p.
|
artikel
|
| 31 |
First principle study of benzoquinone based microporous conjugated polymers as cathode materials for high-performance magnesium ion batteries
|
Khan, Adnan Ali
|
|
|
214 |
C |
p.
|
artikel
|
| 32 |
Graph-component approach to defect identification in large atomistic simulations
|
Bilbrey, Jenna A.
|
|
|
214 |
C |
p.
|
artikel
|
| 33 |
Hybrid exchange–correlation functionals for van der Waals TiSe2 material: Parametrization versus a posteriori D3 dispersion corrections
|
de Lazaro, Sergio Ricardo
|
|
|
214 |
C |
p.
|
artikel
|
| 34 |
Influence of impurity configuration on electronic and optical properties of Ce-doped YVO4: Semi-local & hybrid functionals
|
Mirzai, Amin
|
|
|
214 |
C |
p.
|
artikel
|
| 35 |
Interaction between collision cascades and nanocrack in hcp zirconium by molecular dynamics simulations
|
Wang, Hailian
|
|
|
214 |
C |
p.
|
artikel
|
| 36 |
Interval prediction machine learning models for predicting experimental thermal conductivity of high entropy alloys
|
Yadav, Navya
|
|
|
214 |
C |
p.
|
artikel
|
| 37 |
Investigation of the atomistic behavior in nanofinishing single-crystal aluminium nitride with hydroxyl radical ∙OH environment
|
He, Yan
|
|
|
214 |
C |
p.
|
artikel
|
| 38 |
Knowledge database creation for design of polymer matrix composite
|
Huang, Hannah
|
|
|
214 |
C |
p.
|
artikel
|
| 39 |
Machine-learning-based surrogate modeling of microstructure evolution using phase-field
|
Peivaste, Iman
|
|
|
214 |
C |
p.
|
artikel
|
| 40 |
Machine learning force field for Fe-H system and investigation on role of hydrogen on the crack propagation in α -Fe
|
Zhang, Buyu
|
|
|
214 |
C |
p.
|
artikel
|
| 41 |
MEAM interatomic potential for thermodynamic and mechanical properties of lithium allotropes
|
Qin, Zheng
|
|
|
214 |
C |
p.
|
artikel
|
| 42 |
Melting temperature prediction via first principles and deep learning
|
Hong, Qi-Jun
|
|
|
214 |
C |
p.
|
artikel
|
| 43 |
Molecular dynamics simulations for mechanical properties of the monolayer PtS2 with line defect
|
Chang, Xu
|
|
|
214 |
C |
p.
|
artikel
|
| 44 |
Molecular dynamics study of the penetration resistance of graphene woven fabrics membrane impacted by nanoparticles
|
Mousavi, Neda
|
|
|
214 |
C |
p.
|
artikel
|
| 45 |
Multilayer perceptron neural network-based QSAR models for the assessment and prediction of corrosion inhibition performances of ionic liquids
|
Quadri, Taiwo W.
|
|
|
214 |
C |
p.
|
artikel
|
| 46 |
Ordered double transition metal MBene: the hexagonal ScTiB2 monolayer as a superior anode material for lithium-ion batteries
|
Wang, Jiahui
|
|
|
214 |
C |
p.
|
artikel
|
| 47 |
Retraction notice to “Modeling ductile to brittle transition temperature of functionally graded steels by artificial neural networks” [Comput. Mater. Sci. 50(7) (2011) 2028–2037]
|
Nazari, Ali
|
|
|
214 |
C |
p.
|
artikel
|
| 48 |
Retraction notice to “Modeling tensile strength of austenitic graded steel based on the strain gradient plasticity theory” [Comput. Mater. Sci. 50(5) (2011) 1791–1794]
|
Nazari, Ali
|
|
|
214 |
C |
p.
|
artikel
|
| 49 |
Retraction notice to “Modeling tensile strength of oblique layer functionally graded austenitic steel” [Comput. Mater. Sci. 50(4) (2011) 1425–1431]
|
Nazari, Ali
|
|
|
214 |
C |
p.
|
artikel
|
| 50 |
Retraction notice to “Simulation of impact energy in functionally graded steels by mechanism-based strain gradient plasticity theory” [Comput. Mater. Sci. 51(1) (2011) 13–19]
|
Nazari, Ali
|
|
|
214 |
C |
p.
|
artikel
|
| 51 |
Retraction notice to “Simulation of impact energy in functionally graded steels” [Comput. Mater. Sci. 50(3) (2011) 1187–1196]
|
Nazari, Ali
|
|
|
214 |
C |
p.
|
artikel
|
| 52 |
Size and temperature effects on surface energy of Au and Fe nanoparticles from atomistic simulations
|
Haouas, H.
|
|
|
214 |
C |
p.
|
artikel
|
| 53 |
Skeletal-based microstructure representation and featurization through descriptors
|
Jivani, Devyani
|
|
|
214 |
C |
p.
|
artikel
|
| 54 |
Solving inorganic crystal structures from X-ray powder diffraction using a generative first-principles framework
|
Ling, Handong
|
|
|
214 |
C |
p.
|
artikel
|
| 55 |
Stability and electronic properties of five new ternary tantalum carbonitrides
|
Yan, Yaqiong
|
|
|
214 |
C |
p.
|
artikel
|
| 56 |
Stable single layer structures of aluminum oxide: Vibrational and electronic characterization of magnetic phases
|
Ozyurt, A. Kutay
|
|
|
214 |
C |
p.
|
artikel
|
| 57 |
Swarm intelligence for new materials
|
Liu, Zhiwei
|
|
|
214 |
C |
p.
|
artikel
|
| 58 |
Temporal evolution of the behavior of absorbed moisture in a damaged polymer-quartz composite: A molecular dynamics study
|
Guha, Rishabh D.
|
|
|
214 |
C |
p.
|
artikel
|
| 59 |
The influences of internal interactions and functional groups on the adsorption of graphene and graphene oxide with alumina substrate
|
Dou, Yuhao
|
|
|
214 |
C |
p.
|
artikel
|
| 60 |
Theoretical study on the cluster–surface interaction: The case of subnanometer Pt–Re clusters supported on MgO(100)
|
Álvarez-García, Andrés
|
|
|
214 |
C |
p.
|
artikel
|
| 61 |
Transmitting multiple high-frequency phonons across length scales using the concurrent atomistic–continuum method
|
Davis, Alexander S.
|
|
|
214 |
C |
p.
|
artikel
|
| 62 |
Ultrafast processes simulation under femtosecond laser irradiation of Gallium Nitride thin films
|
Cai, Xintian
|
|
|
214 |
C |
p.
|
artikel
|
| 63 |
Vacancy-based diffusion mechanisms in B2-FeAl: DFT study
|
Sözen, Halil İbrahim
|
|
|
214 |
C |
p.
|
artikel
|
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