| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio thermochemistry study of polymorphism in the Si2N2(NH) analog of Si2N2O
|
Masoumi, N.
|
|
|
200 |
C |
p.
|
artikel
|
| 2 |
A comparative study and development of a novel deep learning architecture for accelerated identification of microstructure in materials science
|
Mishra, Surya Prakash
|
|
|
200 |
C |
p.
|
artikel
|
| 3 |
Adsorption scaling theory for investigation of distance between clay-layers with adsorbed polymer and adsorption-isotherm versus polymer-concentration: Comparison to experiment
|
Ghyati, Souad
|
|
|
200 |
C |
p.
|
artikel
|
| 4 |
Advanced hybrid-structured anodes for lithium-ion batteries
|
Galashev, Alexander Y.
|
|
|
200 |
C |
p.
|
artikel
|
| 5 |
Advanced modeling of materials with PAOFLOW 2.0: New features and software design
|
Cerasoli, Frank T.
|
|
|
200 |
C |
p.
|
artikel
|
| 6 |
All-atom molecular dynamics simulation of acrylamide-based triblock copolymers with thermal responsive end blocks in a mixed salt solution containing divalent cations
|
Rasouli, Sajad
|
|
|
200 |
C |
p.
|
artikel
|
| 7 |
A molecular dynamics study of displacement cascades and radiation induced amorphization in Li2TiO3
|
Sahoo, Deepak Ranjan
|
|
|
200 |
C |
p.
|
artikel
|
| 8 |
A novel two-stage martensitic transformation induced by nanoscale concentration modulation in a TiNb-based shape memory alloy
|
Zhu, Jiaming
|
|
|
200 |
C |
p.
|
artikel
|
| 9 |
An unconditionally energy-stable second-order time-accurate numerical scheme for the coupled Cahn–Hilliard system in copolymer/homopolymer mixtures
|
Li, Yibao
|
|
|
200 |
C |
p.
|
artikel
|
| 10 |
Applying molecular dynamics simulation to take the fracture fingerprint of polycrystalline SiC nanosheets
|
Molaei, Fatemeh
|
|
|
200 |
C |
p.
|
artikel
|
| 11 |
A reactive molecular dynamics study of the hydrogenation of diamond surfaces
|
Oliveira, Eliezer F.
|
|
|
200 |
C |
p.
|
artikel
|
| 12 |
A tight-binding atomistic approach for point defects and surfaces applied to the o-Al 13 Co 4 quasicrystalline approximant
|
Bindech, O.
|
|
|
200 |
C |
p.
|
artikel
|
| 13 |
Atomtransmachine: An atomic feature representation model for machine learning
|
Hu, Mengxian
|
|
|
200 |
C |
p.
|
artikel
|
| 14 |
Binary collisions of equal-sized water nanodroplets: Molecular dynamics simulations
|
Yin, Zongjun
|
|
|
200 |
C |
p.
|
artikel
|
| 15 |
Chirality, temperature, and vacancy effects on mechanical behavior of monolayer zinc-sulfide
|
Islam, A.S.M. Jannatul
|
|
|
200 |
C |
p.
|
artikel
|
| 16 |
Crystal plasticity simulation of the macroscale and microscale stress–strain relations of additively manufactured AlSi10Mg alloy
|
Zhang, X.X.
|
|
|
200 |
C |
p.
|
artikel
|
| 17 |
Directed graph attention neural network utilizing 3D coordinates for molecular property prediction
|
Qian, Chen
|
|
|
200 |
C |
p.
|
artikel
|
| 18 |
Dissolution kinetics of irregular second phase in as-cast Cu-Ti alloys via a multi-particle dissolution model
|
Xiao, Xingyu
|
|
|
200 |
C |
p.
|
artikel
|
| 19 |
Editorial Board
|
|
|
|
200 |
C |
p.
|
artikel
|
| 20 |
Effect of grain boundaries on elastic shock wave in graphene
|
Long, Xiaojiang
|
|
|
200 |
C |
p.
|
artikel
|
| 21 |
Effect of heterostructure engineering on electronic structure and transport properties of two-dimensional halide perovskites
|
Singh, Rahul
|
|
|
200 |
C |
p.
|
artikel
|
| 22 |
Electronic and magnetic properties of LaRuO3 and LaFeO3: Orbital order and canted antiferromagnetism
|
Yang, Ya
|
|
|
200 |
C |
p.
|
artikel
|
| 23 |
Electronic conductivity of two-dimensional VS2 monolayers: A first principles study
|
Cui, Yuanyuan
|
|
|
200 |
C |
p.
|
artikel
|
| 24 |
Electrostatic doping determined by band alignment in graphene on ferroelectric LiNbO3(0001) polar surfaces
|
Yuan, Jin
|
|
|
200 |
C |
p.
|
artikel
|
| 25 |
Elucidation of thermo-mechanical properties of silicon nanowires from a molecular dynamics perspective
|
Hasheminia, Farzane
|
|
|
200 |
C |
p.
|
artikel
|
| 26 |
Exploring the necessary complexity of interatomic potentials
|
Vita, Joshua A.
|
|
|
200 |
C |
p.
|
artikel
|
| 27 |
First-principles study of vacancy interaction with grain boundaries of tungsten under tensile strains
|
Han, Quan-Fu
|
|
|
200 |
C |
p.
|
artikel
|
| 28 |
Five degree-of-freedom property interpolation of arbitrary grain boundaries via Voronoi fundamental zone framework
|
Baird, Sterling G.
|
|
|
200 |
C |
p.
|
artikel
|
| 29 |
Formation of a very high-density amorphous phase of carbon and its crystallization into a simple cubic structure at high pressure
|
Durandurdu, Murat
|
|
|
200 |
C |
p.
|
artikel
|
| 30 |
Fully-coupled continuum damage model for simulation of plasticity dominated hydrogen embrittlement mechanisms
|
Depraetere, Robin
|
|
|
200 |
C |
p.
|
artikel
|
| 31 |
Harnessing shape optimization techniques to develop novel methods to determine shear properties in PMCs
|
Geise, Luke
|
|
|
200 |
C |
p.
|
artikel
|
| 32 |
Investigation of mechanical properties and dispersion in silica/Styrene Butadiene Rubber (SBR) nanocomposites: A ReaxFF molecular dynamics study
|
Joseph, Edwin
|
|
|
200 |
C |
p.
|
artikel
|
| 33 |
Investigation of the microstructure and electronic features for Ce 3 + -doped YAG crystal: A first-principle study
|
Hu, Shihao
|
|
|
200 |
C |
p.
|
artikel
|
| 34 |
LaN structural and topological transitions driven by temperature and pressure
|
Chen, Wei-Chih
|
|
|
200 |
C |
p.
|
artikel
|
| 35 |
Learning hidden chemistry with deep neural networks
|
Nguyen, Tien-Cuong
|
|
|
200 |
C |
p.
|
artikel
|
| 36 |
Machine learned interatomic potentials for modeling interfacial heat transport in Ge/GaAs
|
Wyant, Spencer
|
|
|
200 |
C |
p.
|
artikel
|
| 37 |
Machine learning aided first-principles studies of structure stability of Co3(Al, X) doped with transition metal elements
|
Guo, Jing
|
|
|
200 |
C |
p.
|
artikel
|
| 38 |
Machine learning-enabled prediction of chemical durability of A2B2O7 pyrochlore and fluorite
|
Gong, Bowen
|
|
|
200 |
C |
p.
|
artikel
|
| 39 |
Microscopic stresses of discontinuous fiber reinforced composites under thermal and mechanical loadings – Finite element simulations and statistical analyses
|
Wu, Qi
|
|
|
200 |
C |
p.
|
artikel
|
| 40 |
Modeling discontinuous dynamic recrystallization containing second phase particles in magnesium alloys utilizing phase field method
|
Zhu, N.Y.
|
|
|
200 |
C |
p.
|
artikel
|
| 41 |
Modeling optical energy gap of strontium titanate multifunctional semiconductor using stepwise regression and genetic algorithm based support vector regression
|
Olatunji, Sunday O.
|
|
|
200 |
C |
p.
|
artikel
|
| 42 |
Molecular dynamics simulation of polyamide-based materials – A review
|
Krishna, Sanjay
|
|
|
200 |
C |
p.
|
artikel
|
| 43 |
Nano material removal mechanism of 4H-SiC in ion implantation-assisted machining
|
Fan, Yexin
|
|
|
200 |
C |
p.
|
artikel
|
| 44 |
Nature of electronic topological transition and superconductivity in bismuth under high pressure from ab initio random structure searching
|
Chaimayo, Wanaruk
|
|
|
200 |
C |
p.
|
artikel
|
| 45 |
Neural network potential for studying the thermal conductivity of Sn
|
Han, Lihong
|
|
|
200 |
C |
p.
|
artikel
|
| 46 |
Non-orthogonal computational grids for studying dislocation motion in phase field approaches
|
Peng, Xiaoyao
|
|
|
200 |
C |
p.
|
artikel
|
| 47 |
Novel method for automatic search for stable ordered phases in multicomponent systems
|
Varenikov, G.G.
|
|
|
200 |
C |
p.
|
artikel
|
| 48 |
Numerical investigation of microstructure and failure of lithiated silicon under biaxial tension
|
Chen, Su
|
|
|
200 |
C |
p.
|
artikel
|
| 49 |
Numerical simulation of the primary displacement damage in GaAs1− x N x with low nitrogen atomic content
|
Jia, Tongxuan
|
|
|
200 |
C |
p.
|
artikel
|
| 50 |
Optimal experimental design with fast neural network surrogate models
|
Stuckner, Joshua
|
|
|
200 |
C |
p.
|
artikel
|
| 51 |
Phase-field modeling of magnetic field-induced grain growth in polycrystalline metals
|
Rezaei, Y.
|
|
|
200 |
C |
p.
|
artikel
|
| 52 |
Prediction of two-dimensional M2As (M = Mn, Fe) with high Curie temperature and large perpendicular magnetic anisotropy
|
Li, Zheng-Hui
|
|
|
200 |
C |
p.
|
artikel
|
| 53 |
Quantification of domain reorientation in polycrystalline distorted perovskites
|
Gupta, Shashaank
|
|
|
200 |
C |
p.
|
artikel
|
| 54 |
Quantitative assessment of the role of spin fluctuations in 2D Ising superconductor NbSe2
|
Das, Suvadip
|
|
|
200 |
C |
p.
|
artikel
|
| 55 |
Saddle point sampling using scaled normal coordinates
|
Hayakawa, Sho
|
|
|
200 |
C |
p.
|
artikel
|
| 56 |
Strain-engineering of anisotropic behavior in the electrical and optical properties of graphene-like borophene hydride, a DFT calculation
|
Ghaffari, Vahid
|
|
|
200 |
C |
p.
|
artikel
|
| 57 |
Structural and electronic properties of double-walled α -graphyne nanotubes
|
Silva, Paloma Vieira
|
|
|
200 |
C |
p.
|
artikel
|
| 58 |
Structural predictions of superconducting phase in tungsten ditellurides WTe2 from first-principles evolutionary techniques under high pressure
|
Tsuppayakorn-aek, Prutthipong
|
|
|
200 |
C |
p.
|
artikel
|
| 59 |
Systematic investigation of geometric structures and electronic properties of lithium doped magnesium clusters
|
Li, Chenggang
|
|
|
200 |
C |
p.
|
artikel
|
| 60 |
Temperature effect on nanoporous gold under uniaxial tension and compression
|
Saffarini, Mohammed H.
|
|
|
200 |
C |
p.
|
artikel
|
| 61 |
Theoretical study on thermal properties of molybdenum disulfide/silicon heterostructures
|
Wang, Jifen
|
|
|
200 |
C |
p.
|
artikel
|
| 62 |
Thermally-activated dislocation mobility in bcc metals: An accelerated molecular dynamics study
|
Grabowski, Blazej
|
|
|
200 |
C |
p.
|
artikel
|
| 63 |
The role of polarization effect on the hydrophobicity of graphene and graphene-based devices: Theoretical and computational studies
|
Sohrabi, Beheshteh
|
|
|
200 |
C |
p.
|
artikel
|
| 64 |
The unconventionally stoichiometric compounds in the Na–K system at high pressures
|
Yang, LiHua
|
|
|
200 |
C |
p.
|
artikel
|
| 65 |
Topological evolution of thin films during grain growth
|
Zöllner, D.
|
|
|
200 |
C |
p.
|
artikel
|
| 66 |
Tuning force field parameters of ionic liquids using machine learning techniques
|
Islam, Rafikul
|
|
|
200 |
C |
p.
|
artikel
|
| 67 |
Tuning the electronic properties of two dimensional InSe/In2Se3 heterostructure via ferroelectric polarization and strain
|
Duan, Xunkai
|
|
|
200 |
C |
p.
|
artikel
|
| 68 |
Two-dimensional Al2O3 with ultrawide bandgap and large exciton binding energy for solar-blind ultraviolet photodetectors
|
Meng, Bo
|
|
|
200 |
C |
p.
|
artikel
|
| 69 |
Two dimension transition metal boride Y2B2 as a promising anode in Li-ion and Na-ion batteries
|
Gao, Shuli
|
|
|
200 |
C |
p.
|
artikel
|
| 70 |
Ultrahigh thermal conductivity in hexagonal BC6N- An efficient material for nanoscale thermal management- A first principles study
|
Muthaiah, Rajmohan
|
|
|
200 |
C |
p.
|
artikel
|
| 71 |
Understanding defect structures in nanoscale metal additive manufacturing via molecular dynamics
|
Singh, Gurmeet
|
|
|
200 |
C |
p.
|
artikel
|
| 72 |
Web-based methods for X-ray and photoelectron spectroscopies
|
Devereaux, Thomas P.
|
|
|
200 |
C |
p.
|
artikel
|
| 73 |
Yielding transition in stable glasses periodically deformed at finite temperature
|
Priezjev, Nikolai V.
|
|
|
200 |
C |
p.
|
artikel
|
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