| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio investigation on intrinsic Ga vacancies in β-Ga2O3 utilizing hybrid functional combined with the shell DFT-1/2 approach
|
Hao, L.Y.
|
|
|
249 |
C |
p.
|
artikel
|
| 2 |
Accelerated design of age-hardened Mg-Ca-Zn alloys with enhanced mechanical properties via machine learning
|
Zhang, Chenhui
|
|
|
249 |
C |
p.
|
artikel
|
| 3 |
Accelerating active learning materials discovery with FAIR data and workflows: A case study for alloy melting temperatures
|
Harwani, Mohnish
|
|
|
249 |
C |
p.
|
artikel
|
| 4 |
Accurate prediction of crystal structures and electronic structures of transition metal compounds using SCAN+U in a linear response approach
|
Ao, Kin Pong
|
|
|
249 |
C |
p.
|
artikel
|
| 5 |
Accurate prediction of structural and mechanical properties on amorphous materials enabled through machine-learning potentials: A case study of silicon nitride
|
Nayak, Ganesh Kumar
|
|
|
249 |
C |
p.
|
artikel
|
| 6 |
A hybrid knowledge-guided and data-driven method for predicting low-alloy steels performance
|
Qi, Chuanjiang
|
|
|
249 |
C |
p.
|
artikel
|
| 7 |
A surrogate multiscale model for the design of high entropy alloys
|
Gonzalez, David
|
|
|
249 |
C |
p.
|
artikel
|
| 8 |
Cluster transport induced by a thermal gradient on a crystalline surface
|
Roux, A.
|
|
|
249 |
C |
p.
|
artikel
|
| 9 |
Co-adsorption of O and Cl on Ti(0001) surface: A microscopic study by DFT and AIMD
|
Feng, B.Y.
|
|
|
249 |
C |
p.
|
artikel
|
| 10 |
Coarse-grained modeling and multi-properties simulation of amorphous polyethylene
|
Yang, Xueming
|
|
|
249 |
C |
p.
|
artikel
|
| 11 |
Concept for databased material property description along the process chain press hardening: Implementing the Digital Material Twin and the Digital Material Shadow
|
Wang, Jing
|
|
|
249 |
C |
p.
|
artikel
|
| 12 |
Confidence-Aware Mean Teacher for semi-supervised metallographic image semantic segmentation
|
Cao, Yuying
|
|
|
249 |
C |
p.
|
artikel
|
| 13 |
Crystallization of h-BN by molecular dynamics simulation using a machine learning interatomic potential
|
Liu, Yu-Qi
|
|
|
249 |
C |
p.
|
artikel
|
| 14 |
Deep-neural-network molecular dynamics investigation of phonon thermal transport in polyether ether ketone
|
Cui, Haoran
|
|
|
249 |
C |
p.
|
artikel
|
| 15 |
Determining the formation enthalpies and phase diagram of high-density uranium fuels by mixing GGA and GGA + U calculations.
|
Zou, Mengqian
|
|
|
249 |
C |
p.
|
artikel
|
| 16 |
Editorial Board
|
|
|
|
249 |
C |
p.
|
artikel
|
| 17 |
Effect of surface polarity on the structure and dynamics of liquids at the alumina solid–liquid interface
|
Shen, Housheng
|
|
|
249 |
C |
p.
|
artikel
|
| 18 |
Electronic properties of two-dimensional nanocarbons formed by truxene-like building blocks
|
Bastos, Davi Bezerra
|
|
|
249 |
C |
p.
|
artikel
|
| 19 |
Enhancing MXene-Based anodes with two-dimensional VO2/V2CO2 heterostructures: A first-principles calculations study
|
Ji, Wenjing
|
|
|
249 |
C |
p.
|
artikel
|
| 20 |
First-principles design of high speed nanoscale interconnects based on GaN nanoribbons
|
Nemu, Ankita
|
|
|
249 |
C |
p.
|
artikel
|
| 21 |
First-principles prediction of high-performance thermoelectric nitrides
|
Yan, Xinxin
|
|
|
249 |
C |
p.
|
artikel
|
| 22 |
First-principles simulations of liquid lead, bismuth and lead–bismuth eutectic structures: Evaluation of isobaric specific heats
|
Siberchicot, Bruno
|
|
|
249 |
C |
p.
|
artikel
|
| 23 |
First-principle study of hydrogen solubility in bcc iron
|
Ngiam, Y.
|
|
|
249 |
C |
p.
|
artikel
|
| 24 |
High-throughput screening of ternary and quaternary chalcogenide semiconductors for photovoltaics
|
Rahman, Md Habibur
|
|
|
249 |
C |
p.
|
artikel
|
| 25 |
Impact of the helicoidal geometry on the magnetic properties of permalloy nanowires for spintronic applications
|
Terruzzi, Piero
|
|
|
249 |
C |
p.
|
artikel
|
| 26 |
Improving microstructures segmentation via pretraining with synthetic data
|
Ly, Cuong
|
|
|
249 |
C |
p.
|
artikel
|
| 27 |
Insight into phase stability and mechanical behavior of HfB2 and HfB12 under high pressures and high temperatures: A first − principles investigation
|
Jampaiboon, N.
|
|
|
249 |
C |
p.
|
artikel
|
| 28 |
Investigation on damage mechanism and optimization strategy of the LiCoO2 composite cathode in All-Solid-State Lithium Battery
|
Chen, Zhipeng
|
|
|
249 |
C |
p.
|
artikel
|
| 29 |
Lorenz number and electronic thermoelectric figure of Merit: Thermodynamics and direct DFT calculations
|
Wang, Yi
|
|
|
249 |
C |
p.
|
artikel
|
| 30 |
Machine learning-accelerated molecular dynamics calculations for investigating the thermal modulation by ferroelectric domain wall in KTN single crystals
|
Li, Shun
|
|
|
249 |
C |
p.
|
artikel
|
| 31 |
Machine learning research advances in energy storage polymer-based dielectrics
|
Yuan, Qixin
|
|
|
249 |
C |
p.
|
artikel
|
| 32 |
Manipulating electronic, magnetic and optical properties of C3N monolayer through doping a 4d series transition metal atom
|
Wang, Su-Fang
|
|
|
249 |
C |
p.
|
artikel
|
| 33 |
Mechanical behavior of planar β-borophene under different loadings: Insights from molecular dynamics simulations
|
Yang, Yantao
|
|
|
249 |
C |
p.
|
artikel
|
| 34 |
Mechanism of highly selective adsorption behavior of gas molecules on CuO (110) surface
|
Liu, Yu
|
|
|
249 |
C |
p.
|
artikel
|
| 35 |
Mixing the transition metals in transition metal diborides
|
Tang, Xiaochuan
|
|
|
249 |
C |
p.
|
artikel
|
| 36 |
On the effect of elastic anisotropy and polarizability on solute segregation at low-angle grain boundaries
|
Petrazoller, Joé
|
|
|
249 |
C |
p.
|
artikel
|
| 37 |
On the numerical sensitivity of cellular automata grain structure predictions to large thermal gradients and cooling rates
|
Rolchigo, Matt
|
|
|
249 |
C |
p.
|
artikel
|
| 38 |
Orientation selection in alloy dendritic evolution during melt-pool solidification
|
Tiwari, Saurabh
|
|
|
249 |
C |
p.
|
artikel
|
| 39 |
Quantitative analysis of the prediction performance of a Convolutional Neural Network evaluating the surface elastic energy of a strained film
|
Martín-Encinar, Luis
|
|
|
249 |
C |
p.
|
artikel
|
| 40 |
Simulating trapping sites with accelerated random diffusion methods
|
Zhou, X.W.
|
|
|
249 |
C |
p.
|
artikel
|
| 41 |
Solidification of a quaternary X5CrNi18-10 alloy during laser beam welding using CALPHAD data in a phase-field approach
|
Umar, Muhammad
|
|
|
249 |
C |
p.
|
artikel
|
| 42 |
Specific surface area (SSA) of perovskites with uncertainty estimation approach
|
Hosni, Zied
|
|
|
249 |
C |
p.
|
artikel
|
| 43 |
Stochastic scaling of the time step length in a full-scale Monte Carlo Potts model
|
Oh, Sang-Ho
|
|
|
249 |
C |
p.
|
artikel
|
| 44 |
The influence of Al concentration on the structural stability, electronic and optical properties of InN semiconductor from first-principles study
|
Pan, Yong
|
|
|
249 |
C |
p.
|
artikel
|
| 45 |
The magnetism of two-dimensional non-magnetic borides Mo2B2 induced by doping and adsorption
|
Zhang, Honghai
|
|
|
249 |
C |
p.
|
artikel
|
| 46 |
Thermally induced evolution in non-hydrogenated and hydrogenated amorphous carbon films: A molecular dynamics research
|
Guo, Shusen
|
|
|
249 |
C |
p.
|
artikel
|
| 47 |
Thermodynamic properties of fcc lead: A scalar and fully relativistic first principle study
|
Thakur, Balaram
|
|
|
249 |
C |
p.
|
artikel
|
| 48 |
Unraveling the role of temperature on the onset of ejecta formation at atomic scales
|
Echeverria, Marco J.
|
|
|
249 |
C |
p.
|
artikel
|
| 49 |
Unveiling electronic constraints on basal planes of 2D transition metal chalcogenides for optimizing hydrogen evolution catalysis: A theoretical analysis
|
Ling, Faling
|
|
|
249 |
C |
p.
|
artikel
|
| 50 |
Virtual texture analysis to understand microstructure effects on deformation twinning and detwinning behavior in BCC metals
|
Kannan, Aadhithyan
|
|
|
249 |
C |
p.
|
artikel
|
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