| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
ACAT: A GPU-accelerated parallel code for constructing ultralarge Atomic Configurations with Arbitrary Texture
|
Huang, J.W.
|
|
|
186 |
C |
p.
|
artikel
|
| 2 |
Accelerating high-strain continuum-scale brittle fracture simulations with machine learning
|
Fernández-Godino, M. Giselle
|
|
|
186 |
C |
p.
|
artikel
|
| 3 |
Adaptive simulations enable computational design of electron beam processing of nanomaterials with supersonic micro-jet precursor
|
Henry, Matthew R.
|
|
|
186 |
C |
p.
|
artikel
|
| 4 |
ADP potential for the Au-Rh system and its application in element segregation of nanoparticles
|
Wang, Gang
|
|
|
186 |
C |
p.
|
artikel
|
| 5 |
A guided analytics tool for feature selection in steel manufacturing with an application to blast furnace top gas efficiency
|
Stein, Stefan
|
|
|
186 |
C |
p.
|
artikel
|
| 6 |
ALKEMIE: An intelligent computational platform for accelerating materials discovery and design
|
Wang, Guanjie
|
|
|
186 |
C |
p.
|
artikel
|
| 7 |
A molecular dynamics method to identify the liquidus and solidus in a binary phase diagram
|
Galvin, C.O.T.
|
|
|
186 |
C |
p.
|
artikel
|
| 8 |
An anisotropic Voronoi algorithm for generating polycrystalline microstructures with preferred growth directions
|
van Nuland, T.F.W.
|
|
|
186 |
C |
p.
|
artikel
|
| 9 |
An automated cluster surface scanning method for exploring reaction paths on metal-cluster surfaces
|
Tacey, Sean A.
|
|
|
186 |
C |
p.
|
artikel
|
| 10 |
An efficient implementation of the high-fidelity generalized method of cells for complex microstructures
|
Balusu, Kranthi
|
|
|
186 |
C |
p.
|
artikel
|
| 11 |
An efficient Pseudo-spectral based phase field method for dendritic solidification
|
Sinhababu, Arijit
|
|
|
186 |
C |
p.
|
artikel
|
| 12 |
An enthalpy based model for microstructure evolution during binary alloy solidification
|
Jegatheesan, M.
|
|
|
186 |
C |
p.
|
artikel
|
| 13 |
Anisotropic analysis of fibrous and woven materials part 2: Computation of effective conductivity
|
Semeraro, Federico
|
|
|
186 |
C |
p.
|
artikel
|
| 14 |
An MD study of the polymer–polymer adhesion via connector chains: some aspects of the competition between bulk dissipation in the interphase and pull-out of interface-connecting molecules
|
Solar, Mathieu
|
|
|
186 |
C |
p.
|
artikel
|
| 15 |
A novel approach to generate glass-ceramics samples for molecular dynamics simulations
|
Deng, Binghui
|
|
|
186 |
C |
p.
|
artikel
|
| 16 |
A numerical study of irregular eutectic in Al-Si alloys under a large undercooling
|
Ao, Xiaohui
|
|
|
186 |
C |
p.
|
artikel
|
| 17 |
Application of the artificial neural network for identification of polymers based on their X-ray diffraction curves
|
Rabiej, Małgorzata
|
|
|
186 |
C |
p.
|
artikel
|
| 18 |
Assessment of approaches for dispersive forces employing semihydrogenated graphene as a case study
|
Birowska, Magdalena
|
|
|
186 |
C |
p.
|
artikel
|
| 19 |
A study on effects of stone–thrower–wales defective carbon nanotubes on glass transition temperature of polymer composites using molecular dynamics simulations
|
Li, Yunlong
|
|
|
186 |
C |
p.
|
artikel
|
| 20 |
A theoretical scenario for the mechanical failure of boron carbide nanotubes
|
Salmankhani, Azam
|
|
|
186 |
C |
p.
|
artikel
|
| 21 |
Atomistic investigation on the mechanical properties and failure behavior of zinc-blende cadmium selenide (CdSe) nanowire
|
Chowdhury, Emdadul Haque
|
|
|
186 |
C |
p.
|
artikel
|
| 22 |
Atomistic study of metallurgical bonding upon the high velocity impact of fcc core-shell particles
|
Pereira, L.M.
|
|
|
186 |
C |
p.
|
artikel
|
| 23 |
A two-dimensional phase-field study on dendritic growth competition under convective conditions
|
Laxmipathy, V. Pavan
|
|
|
186 |
C |
p.
|
artikel
|
| 24 |
Behaviors of carbon atoms induced by friction in mechanical polishing of diamond
|
Liu, Hanzhong
|
|
|
186 |
C |
p.
|
artikel
|
| 25 |
Designing piezoresistive materials from first-principles: Dopant effects on 3C-SiC
|
Ser, Cher Tian
|
|
|
186 |
C |
p.
|
artikel
|
| 26 |
DFT study on point defects migration through the pseudomorphic and lattice-matched InN/GaN interfaces
|
Hrytsak, Roman
|
|
|
186 |
C |
p.
|
artikel
|
| 27 |
Discovery of novel quaternary bulk metallic glasses using a developed correlation-based neural network approach
|
Samavatian, Majid
|
|
|
186 |
C |
p.
|
artikel
|
| 28 |
Editorial Board
|
|
|
|
186 |
C |
p.
|
artikel
|
| 29 |
Effect of thermally excited lattice vibrations on the thermodynamic stability of tungsten ditellurides WTe2 under high pressure: A first-principles investigation
|
Ektarawong, A.
|
|
|
186 |
C |
p.
|
artikel
|
| 30 |
Effects of cluster expansion on the locations of phase transition boundary as a first step to quantify uncertainty in first principles statistical mechanics framework
|
Tian, Liang
|
|
|
186 |
C |
p.
|
artikel
|
| 31 |
Effects of pre-strain on the nanoindentation behaviors of metallic glass studied by molecular dynamics simulations
|
Zhao, Dan
|
|
|
186 |
C |
p.
|
artikel
|
| 32 |
Exploring Janus MoSSe monolayer as a workable media for SOF6 decompositions sensing based on DFT calculations
|
Yang, Xiao-Yong
|
|
|
186 |
C |
p.
|
artikel
|
| 33 |
1144 Fe based superconductors: natural example of orbital selective self-doping and chemical pressure induced Lifshitz transition
|
Ghosh, Abyay
|
|
|
186 |
C |
p.
|
artikel
|
| 34 |
First-principles insights into atomic oxygen diffusion inside polyhedral oligomeric silsesquioxane cages
|
Li, Haogeng
|
|
|
186 |
C |
p.
|
artikel
|
| 35 |
From atomic-scale to mesoscale: A characterization of geopolymer composites using molecular dynamics and peridynamics simulations
|
Sadat, Mohammad Rafat
|
|
|
186 |
C |
p.
|
artikel
|
| 36 |
General-purpose open-source 1D self-consistent Schrödinger-Poisson Solver: Aestimo 1D
|
Hebal, H.
|
|
|
186 |
C |
p.
|
artikel
|
| 37 |
High-pressure study of the structural phase transition in Cu1.875Te
|
Ma, Liang
|
|
|
186 |
C |
p.
|
artikel
|
| 38 |
Incident angle dependence of reflected particles in low-energy xenon-ion impacts on metal surfaces
|
Ito, Gen
|
|
|
186 |
C |
p.
|
artikel
|
| 39 |
Interlayer angle-dependent electronic structure and optoelectronic properties of BP-MoS2 heterostructure: A first principle study
|
Joseph, Innocent
|
|
|
186 |
C |
p.
|
artikel
|
| 40 |
Large-scale phase-field study of anisotropic grain growth: Effects of misorientation-dependent grain boundary energy and mobility
|
Miyoshi, Eisuke
|
|
|
186 |
C |
p.
|
artikel
|
| 41 |
Li-doped fullerene pillared graphene nanocomposites for enhancing hydrogen storage: A computational study
|
Deniz, Celal Utku
|
|
|
186 |
C |
p.
|
artikel
|
| 42 |
Ligament size dependency of strain hardening and ductility in nanoporous gold
|
Saffarini, Mohammed H.
|
|
|
186 |
C |
p.
|
artikel
|
| 43 |
Low-temperature thermoelectric behavior and impressive optoelectronic properties of two-dimensional XI2 (X = Sn, Si): A first principle study
|
Betal, Atanu
|
|
|
186 |
C |
p.
|
artikel
|
| 44 |
Mechanical properties and thickness-determined fracture mode of hexagonal boron nitride nanosheets under nanoindentation simulations
|
Liu, Yin
|
|
|
186 |
C |
p.
|
artikel
|
| 45 |
Microscale diffusion-mechanics model for a polymer-based solid-state battery cathode
|
Sultanova, Leyla
|
|
|
186 |
C |
p.
|
artikel
|
| 46 |
Modelling grain growth with the generalized Kampmann-Wagner numerical model
|
Du, Qiang
|
|
|
186 |
C |
p.
|
artikel
|
| 47 |
Molecular dynamics simulation analysis of helium cluster growth conditions under tungsten surfaces
|
Hamid, Ali Y.
|
|
|
186 |
C |
p.
|
artikel
|
| 48 |
Molecular dynamics simulation of mechanical properties of intercalated GO/C-S-H nanocomposites
|
Fan, Ding
|
|
|
186 |
C |
p.
|
artikel
|
| 49 |
Molecular dynamics simulation of the combination effect of the tip inclination and scratching direction on nanomachining of single crystal silicon
|
Yan, Yongda
|
|
|
186 |
C |
p.
|
artikel
|
| 50 |
Molecular dynamics simulation on the cyclic deformation of magnesium single crystals
|
Xing, Zheyuan
|
|
|
186 |
C |
p.
|
artikel
|
| 51 |
Molecular dynamics studies on formation of stacking fault tetrahedra in FCC metals
|
Kumar Panda, Arun
|
|
|
186 |
C |
p.
|
artikel
|
| 52 |
Molecular simulation study of the curling behavior of the finite free-standing kaolinte layer
|
Ható, Zoltán
|
|
|
186 |
C |
p.
|
artikel
|
| 53 |
Nanoindentation of bio-inspired graphene/nickel nanocomposites: A molecular dynamics simulation
|
Huang, Yulu
|
|
|
186 |
C |
p.
|
artikel
|
| 54 |
Numerical modeling of diffusion-controlled phase transformation using the Darken method: Application to the dissolution/precipitation processes in materials
|
Bordère, S.
|
|
|
186 |
C |
p.
|
artikel
|
| 55 |
Numerical modelling of surface morphology in selective laser melting
|
Ge, Wenjun
|
|
|
186 |
C |
p.
|
artikel
|
| 56 |
Optical and thermoelectric properties of graphenylene and octagraphene nanotubes from first-principles calculations
|
Kochaev, A.I.
|
|
|
186 |
C |
p.
|
artikel
|
| 57 |
Phase behaviour of (Ti:Mo) S2 binary alloys arising from electron-lattice coupling
|
Silva, Andrea
|
|
|
186 |
C |
p.
|
artikel
|
| 58 |
Phase-field lattice Boltzmann method with two-relaxation-time model for dendrite growth of a binary alloy with melt convection
|
Sakane, Shinji
|
|
|
186 |
C |
p.
|
artikel
|
| 59 |
Phase-field modeling of crack propagation in polycrystalline materials
|
Emdadi, Arezoo
|
|
|
186 |
C |
p.
|
artikel
|
| 60 |
Phase-field simulations of dendritic morphologies in hot-dip galvanized Zn-Al coatings
|
Kim, Seong Gyoon
|
|
|
186 |
C |
p.
|
artikel
|
| 61 |
Physically inspired atom-centered symmetry functions for the construction of high dimensional neural network potential energy surfaces
|
Zhang, Kangyu
|
|
|
186 |
C |
p.
|
artikel
|
| 62 |
Polymer design using genetic algorithm and machine learning
|
Kim, Chiho
|
|
|
186 |
C |
p.
|
artikel
|
| 63 |
Polynomial functions for configurational correlation functions in Gibbs energies of solid solutions using cluster variation method
|
Gorrey, Rajendra Prasad
|
|
|
186 |
C |
p.
|
artikel
|
| 64 |
Precisely tailoring the thermodynamic compatibility between single-walled carbon nanotubes and styrene butadiene rubber via fully atomistic molecular dynamics simulation and theoretical approach
|
Luo, Yanlong
|
|
|
186 |
C |
p.
|
artikel
|
| 65 |
Predicting elastic strain fields in defective microstructures using image colorization algorithms
|
Khanolkar, Pranav Milind
|
|
|
186 |
C |
p.
|
artikel
|
| 66 |
Predicting phase formation in complex concentrated alloys from first-principles
|
Luo, Shuncun
|
|
|
186 |
C |
p.
|
artikel
|
| 67 |
Prediction of a new 2D B2CO monolayer from density functional theory
|
Naseri, Mosayeb
|
|
|
186 |
C |
p.
|
artikel
|
| 68 |
Probabilistic modeling of surface effects in nano-reinforced materials
|
Le, Tien-Thinh
|
|
|
186 |
C |
p.
|
artikel
|
| 69 |
Probing fundamental deformation mechanisms and trends during decohesion across random high angle grain boundaries
|
Tavenner, Jacob P.
|
|
|
186 |
C |
p.
|
artikel
|
| 70 |
Quantitative analysis of structure evolution of Zr-Cu amorphous alloys caused by cooling rates based on atomic bond proportion
|
Zhao, W.
|
|
|
186 |
C |
p.
|
artikel
|
| 71 |
Revert stable p-type ZnO with LimN complex co-doping from the first-principles study
|
Huang, Xiaowei
|
|
|
186 |
C |
p.
|
artikel
|
| 72 |
Simulation of main chain liquid crystalline polymers using a Gay-Berne/Lennard-Jones hybrid model
|
Cuierrier, Etienne
|
|
|
186 |
C |
p.
|
artikel
|
| 73 |
Single- and multi-layer arsenene as an anode material for Li, Na, and K-ion battery applications
|
Kanli, Muammer
|
|
|
186 |
C |
p.
|
artikel
|
| 74 |
Slice-to-voxel stochastic reconstructions on porous media with hybrid deep generative model
|
Zhang, Fan
|
|
|
186 |
C |
p.
|
artikel
|
| 75 |
Structural, electronic and optical properties of lead-free antimony-copper based hybrid double perovskites for photovoltaics and optoelectronics by first principles calculations
|
Roknuzzaman, Md
|
|
|
186 |
C |
p.
|
artikel
|
| 76 |
Structure and dynamics of aqueous solutions containing poly-(acrylic acid) and non-ionic surfactant pentaethylene glycol n-octyl ether (C8E5): A molecular simulations study
|
Kunche, Lakshmikumar
|
|
|
186 |
C |
p.
|
artikel
|
| 77 |
Structure prediction of two-dimensional materials based on neural network-driven evolutionary technique
|
Zberecki, K.
|
|
|
186 |
C |
p.
|
artikel
|
| 78 |
Tensile behavior of nanoporous polyethylene reinforced with carbon-based nanostructures
|
Degirmenci, Unal
|
|
|
186 |
C |
p.
|
artikel
|
| 79 |
The effect of grain boundary structures on crack nucleation in nickel nanolaminated structure: A molecular dynamics study
|
Yang, Xiao-Feng
|
|
|
186 |
C |
p.
|
artikel
|
| 80 |
The influence of carbide formation in ferrite on the bainitic type transformation
|
Elhigazi, F.
|
|
|
186 |
C |
p.
|
artikel
|
| 81 |
Three-dimensional phase field sintering simulations accounting for the rigid-body motion of individual grains
|
Termuhlen, Robert
|
|
|
186 |
C |
p.
|
artikel
|
| 82 |
Tip dynamics for equiaxed Al-Cu dendrites in thin samples : Phase-field study of thermodynamic effects
|
Boukellal, Ahmed Kaci
|
|
|
186 |
C |
p.
|
artikel
|
| 83 |
TransOpt. A code to solve electrical transport properties of semiconductors in constant electron–phonon coupling approximation
|
Li, Xin
|
|
|
186 |
C |
p.
|
artikel
|
| 84 |
Two-dimensional Janus material MoS2(1-x)Se2x (0 < x < 1) for photovoltaic applications: A machine learning and density functional study
|
Zhang, Guanhua
|
|
|
186 |
C |
p.
|
artikel
|
| 85 |
Two-dimensional (Zr0.5Hf0.5)2CO2: A promising visible light water-splitting photocatalyst with efficiently carrier separation
|
Zhang, Yinggan
|
|
|
186 |
C |
p.
|
artikel
|
| 86 |
Visible fingerprint of X-ray images of epoxy resins using singular value decomposition of deep learning features
|
Avalos, Edgar
|
|
|
186 |
C |
p.
|
artikel
|
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