| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio DFT studies of adsorption characteristics of benzene on close-packed surfaces of transition metals
|
Lakshmikanth, K.G.
|
|
2017
|
137 |
C |
p. 10-19
|
artikel
|
| 2 |
AFLUX: The LUX materials search API for the AFLOW data repositories
|
Rose, Frisco
|
|
2017
|
137 |
C |
p. 362-370
|
artikel
|
| 3 |
A hybrid intelligent scheme for estimating band gap of doped titanium dioxide semiconductor using crystal lattice distortion
|
Owolabi, Taoreed O.
|
|
2017
|
137 |
C |
p. 249-256
|
artikel
|
| 4 |
A molecular simulation study to the deformation Behaviors and the size effect of polyethylene during nanoindentation
|
Peng, Chao
|
|
2017
|
137 |
C |
p. 225-232
|
artikel
|
| 5 |
A newly designed Sc-decorated covalent organic framework: A potential candidate for room-temperature hydrogen storage
|
Zhao, Liang
|
|
2017
|
137 |
C |
p. 107-112
|
artikel
|
| 6 |
An improved method to predict the Wulff shape: An example for Li2CoSiO4
|
Xu, Ming
|
|
2017
|
137 |
C |
p. 113-118
|
artikel
|
| 7 |
A phase-field model for interphase precipitation in V-micro-alloyed structural steels
|
Rahnama, Alireza
|
|
2017
|
137 |
C |
p. 257-265
|
artikel
|
| 8 |
Atomistic study of the in-plane mechanical properties and deformation behaviors of nanohoneycomb Au
|
Yang, Zhenyu
|
|
2017
|
137 |
C |
p. 179-185
|
artikel
|
| 9 |
Bloch oscillations in two-dimensional crystals: Inverse problem
|
Carrillo, M.
|
|
2017
|
137 |
C |
p. 1-5
|
artikel
|
| 10 |
Computational electrochemistry of Pillar[5]quinone cathode material for lithium-ion batteries
|
Huan, Long
|
|
2017
|
137 |
C |
p. 233-242
|
artikel
|
| 11 |
Dynamic behaviour of mixed dislocations in FCC metals under multi-oriented loading with molecular dynamics simulations
|
Burbery, N.
|
|
2017
|
137 |
C |
p. 39-54
|
artikel
|
| 12 |
Edge dislocations interacting with a Σ11 symmetrical grain boundary in copper upon mixed loading: A quasicontinuum method study
|
Yu, Wenshan
|
|
2017
|
137 |
C |
p. 162-170
|
artikel
|
| 13 |
Effect of hydrostatic strain on the electronic transport properties of CsPbI3
|
Berdiyorov, G.R.
|
|
2017
|
137 |
C |
p. 314-317
|
artikel
|
| 14 |
Effects of pressure on microstructure evolution and mechanical properties of liquid Ni64Zr36 alloy during rapid solidification: A molecular dynamics simulation study
|
Zhang, Hai-Tao
|
|
2017
|
137 |
C |
p. 30-38
|
artikel
|
| 15 |
Elastic and thermodynamic properties of new (Zr3− x Ti x )AlC2 MAX-phase solid solutions
|
Hadi, M.A.
|
|
2017
|
137 |
C |
p. 318-326
|
artikel
|
| 16 |
First principles study of Cr poisoning in solid oxide fuel cell cathodes: Application to (La,Sr) CoO3
|
Krishnan, Sridevi
|
|
2017
|
137 |
C |
p. 6-9
|
artikel
|
| 17 |
First-principles study of fission product stability and clustering in ThO2
|
Shao, Kuan
|
|
2017
|
137 |
C |
p. 186-194
|
artikel
|
| 18 |
Geometrical and magnetic structure of iron oxide clusters (FeO) n for n >10
|
Gutsev, G.L.
|
|
2017
|
137 |
C |
p. 134-143
|
artikel
|
| 19 |
Hartree-Fock simulation of the (0001) surface of hematite with a posteriori calculation of the correlation energy
|
Stirner, Thomas
|
|
2017
|
137 |
C |
p. 340-345
|
artikel
|
| 20 |
IFC
|
|
|
2017
|
137 |
C |
p. IFC
|
artikel
|
| 21 |
Improving the performance of heavy metal separation from water using MoS2 membrane: Molecular dynamics simulation
|
Azamat, Jafar
|
|
2017
|
137 |
C |
p. 201-207
|
artikel
|
| 22 |
Indirect phase transition of refractory nitrides compounds of: TiN, ZrN and HfN crystal structures
|
Abavare, Eric K.K.
|
|
2017
|
137 |
C |
p. 75-84
|
artikel
|
| 23 |
Influence of the local topology on the von Neumann-Mullins-relation
|
Zöllner, D.
|
|
2017
|
137 |
C |
p. 67-74
|
artikel
|
| 24 |
Investigation of new two-dimensional materials derived from stanene
|
Fadaie, M.
|
|
2017
|
137 |
C |
p. 208-214
|
artikel
|
| 25 |
Migrating and clustering of He atoms in Ti3SiC2: First-principles calculations
|
Song, Quan
|
|
2017
|
137 |
C |
p. 327-331
|
artikel
|
| 26 |
Modal analysis of multi-walled carbon nanocones using molecular dynamics simulation
|
Narjabadifam, Ali
|
|
2017
|
137 |
C |
p. 55-66
|
artikel
|
| 27 |
Modulation effect on the effective mass of free carriers induced by multicomponent elements in In2O3-based transparent conducting oxides
|
Lu, Ying-Bo
|
|
2017
|
137 |
C |
p. 332-339
|
artikel
|
| 28 |
Molecular dynamics simulation of the interaction of a nano-scale crack with grain boundaries in α-Fe
|
Kedharnath, A.
|
|
2017
|
137 |
C |
p. 85-99
|
artikel
|
| 29 |
Molecular dynamics simulations of PAMAM dendrimer-encapsulated Au nanoparticles of different sizes under different pH conditions
|
Yang, Po-Yu
|
|
2017
|
137 |
C |
p. 144-152
|
artikel
|
| 30 |
Molecular dynamics study on friction of polycrystalline graphene
|
Kavalur, Aditya
|
|
2017
|
137 |
C |
p. 346-361
|
artikel
|
| 31 |
Non-equilibrium molecular dynamics simulations of the spallation in Ni: Effect of vacancies
|
Qiu, Tian
|
|
2017
|
137 |
C |
p. 273-281
|
artikel
|
| 32 |
Numerical analysis of the mechanical behavior of ZTAp/Fe composites
|
Zhang, Wanting
|
|
2017
|
137 |
C |
p. 153-161
|
artikel
|
| 33 |
On the band gaps and effective masses of mono and dual doped monolayer graphene
|
Denis, Pablo A.
|
|
2017
|
137 |
C |
p. 20-29
|
artikel
|
| 34 |
Orbital rearrangement mechanism and half-metallicity transition in strained Fe3O4/BaTiO3 interfaces
|
Hou, Xueyao
|
|
2017
|
137 |
C |
p. 243-248
|
artikel
|
| 35 |
Phase field modeling of lamellar eutectic growth under the influence of fluid flow
|
Feng, Li
|
|
2017
|
137 |
C |
p. 171-178
|
artikel
|
| 36 |
Refractive indices of diverse data set of polymers: A computational QSPR based study
|
Jabeen, Farukh
|
|
2017
|
137 |
C |
p. 215-224
|
artikel
|
| 37 |
Revealing the deformation mechanisms of 6H-silicon carbide under nano-cutting
|
Wu, Zhonghuai
|
|
2017
|
137 |
C |
p. 282-288
|
artikel
|
| 38 |
Simulation-based investigation of core-shell agglomerates: Influence of spatial heterogeneity in particle sizes on breakage characteristics
|
Weber, M.
|
|
2017
|
137 |
C |
p. 100-106
|
artikel
|
| 39 |
Solubility and grain boundary segregation of iron in hcp titanium: A computational study
|
Aksyonov, D.A.
|
|
2017
|
137 |
C |
p. 266-272
|
artikel
|
| 40 |
Structural evolution of copper-silver bimetallic nanowires with core-shell structure revealed by molecular dynamics simulations
|
Li, Peng-tao
|
|
2017
|
137 |
C |
p. 289-296
|
artikel
|
| 41 |
Structural, mechanical, dynamical and electronic properties and high-pressure behavior of Mo2GeC: A first-principles study
|
Huang, Dajian
|
|
2017
|
137 |
C |
p. 306-313
|
artikel
|
| 42 |
The diode characteristics and rectification effect of three nanodevice containing graphene and oxidized graphene nanoribbons: A density functional theory+non-equilibrium Green’s function study
|
Jalalinia, Anvar
|
|
2017
|
137 |
C |
p. 125-133
|
artikel
|
| 43 |
The high hydrogen storage capacities of Li-decorated borophene
|
Li, Lele
|
|
2017
|
137 |
C |
p. 119-124
|
artikel
|
| 44 |
Thermal conductivity of penta-graphene: The role of chemical functionalization
|
Zhang, Ying-Yan
|
|
2017
|
137 |
C |
p. 195-200
|
artikel
|
| 45 |
The stress and strain field distribution around the reinforced particles in Al/TiC composites: A finite element modeling study
|
Qi, Fugong
|
|
2017
|
137 |
C |
p. 297-305
|
artikel
|
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