| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio investigation of the AlN:Er system
|
Pavloudis, Th.
|
|
2017
|
138 |
C |
p. 128-134
|
artikel
|
| 2 |
Ab initio investigations of the phase stability in group IVB and VB transition metal nitrides
|
Weinberger, Christopher R.
|
|
2017
|
138 |
C |
p. 333-345
|
artikel
|
| 3 |
A DFT study of hydrogen electroadsorption on the missing row Pt(110)-(1 × 2) surface
|
Hanh, Tran Thi Thu
|
|
2017
|
138 |
C |
p. 295-301
|
artikel
|
| 4 |
A DFT study of transition metal (Fe, Co, Ni, Cu, Ag, Au, Rh, Pd, Pt and Ir)-embedded monolayer MoS2 for gas adsorption
|
Fan, Yuehua
|
|
2017
|
138 |
C |
p. 255-266
|
artikel
|
| 5 |
A novel technique to obtain analytical direct correlation functions for use in classical density functional theory
|
Ghosh, Susanta
|
|
2017
|
138 |
C |
p. 384-391
|
artikel
|
| 6 |
Atomistic tight-binding calculations of near infrared emitting CdxHg1−xTe nanocrystals
|
Sukkabot, Worasak
|
|
2017
|
138 |
C |
p. 166-174
|
artikel
|
| 7 |
Atomistic to coarse grained simulations of diffusion of small molecules into polymeric matrix
|
Lin, Enqiang
|
|
2017
|
138 |
C |
p. 448-461
|
artikel
|
| 8 |
Beat phenomenon in metal nanowires: A molecular dynamics study
|
Zheng, Zhuoqun
|
|
2017
|
138 |
C |
p. 117-127
|
artikel
|
| 9 |
Comparison of DFT functionals for prediction of band gap of conjugated polymers and effect of HF exchange term percentage and basis set on the performance
|
Arı, Hatice
|
|
2017
|
138 |
C |
p. 70-76
|
artikel
|
| 10 |
Crack propagation simulation of polycrystalline cubic boron nitride abrasive materials based on cohesive element method
|
Huang, Xin
|
|
2017
|
138 |
C |
p. 302-314
|
artikel
|
| 11 |
Current rectification induced by V-doped and Sc-doped in Ti2CO2 devices
|
Zhou, Yuhong
|
|
2017
|
138 |
C |
p. 175-182
|
artikel
|
| 12 |
Density functional theory study of a new Bi-based (K1.00)(Ba1.00)3(Bi0.89Na0.11)4O12 double perovskite superconductor
|
Rubel, Mirza H.K.
|
|
2017
|
138 |
C |
p. 160-165
|
artikel
|
| 13 |
Designing two-dimensional metamaterials of controlled static and dynamic properties
|
Karathanasopoulos, Nikolaos
|
|
2017
|
138 |
C |
p. 323-332
|
artikel
|
| 14 |
Effect of the accuracy of interatomic force constants on the prediction of lattice thermal conductivity
|
Xie, Han
|
|
2017
|
138 |
C |
p. 368-376
|
artikel
|
| 15 |
Effects of Hubbard term correction on the structural parameters and electronic properties of wurtzite ZnO
|
Goh, E.S.
|
|
2017
|
138 |
C |
p. 111-116
|
artikel
|
| 16 |
Electronic and gap properties of lead-free perfect and mixed hybrid halide perovskites: An ab-initio study
|
Koliogiorgos, Athanasios
|
|
2017
|
138 |
C |
p. 92-98
|
artikel
|
| 17 |
Electronic transport in metallic carbon nanotubes with mixed defects within the strong localization regime
|
Teichert, Fabian
|
|
2017
|
138 |
C |
p. 49-57
|
artikel
|
| 18 |
Emergence of strong ferromagnetism in silicene nanoflakes via patterned hydrogenation and its potential application in spintronics
|
Mehdi Aghaei, Sadegh
|
|
2017
|
138 |
C |
p. 204-212
|
artikel
|
| 19 |
Enhancing photocatalytic activity for hydrogen production and pollutant degradation by modifying tetragonal ZrO2 with monolayers slab surface of BiVO4, Ag3PO4, SrTiO3 and WO3: A first-principles study
|
Opoku, Francis
|
|
2017
|
138 |
C |
p. 462-473
|
artikel
|
| 20 |
Excitonic effects on the optical response of monolayer and bilayer graphene-like silicon carbide
|
Lan, You-Zhao
|
|
2017
|
138 |
C |
p. 213-218
|
artikel
|
| 21 |
Finding and characterization of an energetically favorable cubic Ce0.75Zr0.25O2 solid solution using genetic algorithm and density functional theory
|
Kim, Jason
|
|
2017
|
138 |
C |
p. 219-224
|
artikel
|
| 22 |
First-principles based analysis of the piezoelectric response in α -LiIO3
|
Hermet, P.
|
|
2017
|
138 |
C |
p. 199-203
|
artikel
|
| 23 |
First-principles study of phosphorus embrittlement in austenitic steels with κ-carbide precipitates
|
Medvedeva, N.I.
|
|
2017
|
138 |
C |
p. 105-110
|
artikel
|
| 24 |
Fission-induced recrystallization effect on intergranular bubble-driven swelling in U-Mo fuel
|
Liang, Linyun
|
|
2017
|
138 |
C |
p. 16-26
|
artikel
|
| 25 |
Growth of 3D edge cracks in mode I and T-stress on the atomistic level
|
Machová, Anna
|
|
2017
|
138 |
C |
p. 315-322
|
artikel
|
| 26 |
Hybrid organic-inorganic lead and tin halide perovskites with saturated heterocyclic cations (CH2)nNH2 + and (CH2)nOH+, (n=2–6): Ab initio study
|
Kevorkyants, R.
|
|
2017
|
138 |
C |
p. 99-104
|
artikel
|
| 27 |
IFC
|
|
|
2017
|
138 |
C |
p. IFC
|
artikel
|
| 28 |
Interactions between lattice dislocation and Lomer-type low-angle grain boundary in nickel
|
Gao, Yun
|
|
2017
|
138 |
C |
p. 225-235
|
artikel
|
| 29 |
Investigation into the effect of doping of boron and nitrogen atoms in the mechanical properties of single-layer polycrystalline graphene
|
Izadifar, Mohammadreza
|
|
2017
|
138 |
C |
p. 435-447
|
artikel
|
| 30 |
Kinetics of dislocation cross-slip: A molecular dynamics study
|
Oren, E.
|
|
2017
|
138 |
C |
p. 246-254
|
artikel
|
| 31 |
Lattice mismatch modeling of aluminum alloys
|
Shin, Dongwon
|
|
2017
|
138 |
C |
p. 149-159
|
artikel
|
| 32 |
Linear-parabolic transition in reactive diffusion – A concept of kinetic modelling
|
Tomán, J.J.
|
|
2017
|
138 |
C |
p. 183-191
|
artikel
|
| 33 |
Magnetism and energetics for vacancy and helium impurity in Fe-9Cr alloy: A first-principles study
|
Ding, Jianhua
|
|
2017
|
138 |
C |
p. 267-276
|
artikel
|
| 34 |
Microstructural investigation of the hardening mechanism in fcc crystals during high rate deformations
|
Yaghoobi, Mohammadreza
|
|
2017
|
138 |
C |
p. 10-15
|
artikel
|
| 35 |
Minimization and saddle-point principles for the phase-field modeling of fracture in hydrogels
|
Böger, Lukas
|
|
2017
|
138 |
C |
p. 474-485
|
artikel
|
| 36 |
Modeling phase transformation kinetics during homogenization of aluminum alloy 7050
|
Priya, Pikee
|
|
2017
|
138 |
C |
p. 277-287
|
artikel
|
| 37 |
Modeling the mechanical response and microstructure evolution of magnesium single crystals under c-axis compression
|
Shehadeh, Mutasem A.
|
|
2017
|
138 |
C |
p. 236-245
|
artikel
|
| 38 |
Molecular dynamics simulations of single crystal copper nanocubes under triaxial tensile loading
|
Yang, Yong
|
|
2017
|
138 |
C |
p. 377-383
|
artikel
|
| 39 |
Molecular dynamics simulation studies on the influence of aspect ratio on tensile deformation and failure behaviour of 〈100〉 copper nanowires
|
Rohith, P.
|
|
2017
|
138 |
C |
p. 34-41
|
artikel
|
| 40 |
Molecular simulations of cement based materials: A comparison between first principles and classical force field calculations
|
Mutisya, Sylvia M.
|
|
2017
|
138 |
C |
p. 392-402
|
artikel
|
| 41 |
New methods for prediction of elastic constants based on density functional theory combined with machine learning
|
Wang, Juan
|
|
2017
|
138 |
C |
p. 135-148
|
artikel
|
| 42 |
Nonlinear atomic vibrations and structural phase transitions in strained carbon chains
|
Chechin, G.M.
|
|
2017
|
138 |
C |
p. 353-367
|
artikel
|
| 43 |
Numerical analysis of thermal expansion behaviors and interfacial thermal stress of 3D braided composite materials
|
Wang, Hailou
|
|
2017
|
138 |
C |
p. 77-91
|
artikel
|
| 44 |
Optimization of heating profile for densification of fuel pellets using Monte Carlo simulation
|
Matsuda, Tetsushi
|
|
2017
|
138 |
C |
p. 346-352
|
artikel
|
| 45 |
Ordered PbHPO4 nanowires: Crystal structure, energy bands and optical properties from first principles
|
Shchur, Ya.
|
|
2017
|
138 |
C |
p. 1-9
|
artikel
|
| 46 |
Phase-field study on the effects of process and material parameters on the tilt angle during directional solidification of ternary eutectics
|
Dargahi Noubary, Kaveh
|
|
2017
|
138 |
C |
p. 403-411
|
artikel
|
| 47 |
Phonon transport properties of bulk and monolayer GaN from first-principles calculations
|
Jiang, Yongqiang
|
|
2017
|
138 |
C |
p. 419-425
|
artikel
|
| 48 |
Promoting defect formation and microwave loss properties in δ-MnO2 via Co doping: A first-principles study
|
Song, Lulu
|
|
2017
|
138 |
C |
p. 288-294
|
artikel
|
| 49 |
Site preference, structural and magnetic properties of La3Co29−x Ni x Si4B10 predicted by first-principles calculations
|
Ren, Jie
|
|
2017
|
138 |
C |
p. 412-418
|
artikel
|
| 50 |
Soft segment length controls morphology of poly(ethylene oxide) based segmented poly(urethane-urea) copolymers in a binary solvent
|
Avaz, Senem
|
|
2017
|
138 |
C |
p. 58-69
|
artikel
|
| 51 |
Strength and plastic deformation behavior of nanolaminate composites with pre-existing dislocations
|
Damadam, Mohsen
|
|
2017
|
138 |
C |
p. 42-48
|
artikel
|
| 52 |
Stress and damage development in the carbonization process of manufacturing carbon/carbon composites
|
Yin, Tiantian
|
|
2017
|
138 |
C |
p. 27-33
|
artikel
|
| 53 |
Thermal characteristics of graphene nanosheet with graphane domains of varying morphologies
|
Wei, Anran
|
|
2017
|
138 |
C |
p. 192-198
|
artikel
|
| 54 |
Time dependent DFT in natural orbitals
|
Vincendon, M.
|
|
2017
|
138 |
C |
p. 426-434
|
artikel
|
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