| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio calculations of the lattice parameter and elastic stiffness coefficients of bcc Fe with solutes
|
Fellinger, Michael R.
|
|
2017
|
126 |
C |
p. 503-513
11 p.
|
artikel
|
| 2 |
A comparative study of NbAl3 and Nb3Al intermetallic compounds under pressure
|
Jiao, Zhen
|
|
2017
|
126 |
C |
p. 280-286
7 p.
|
artikel
|
| 3 |
A computational approach to determine shielding effectiveness of carbon nanotube-based nanocomposites for EMC application
|
Prabhu, Soubhagya S.
|
|
2017
|
126 |
C |
p. 400-406
7 p.
|
artikel
|
| 4 |
Adsorption of H2 on aluminum-based metal-organic frameworks: A computational study
|
Xia, Liangzhi
|
|
2017
|
126 |
C |
p. 176-181
6 p.
|
artikel
|
| 5 |
A first-principles study on the origin of magnetism induced by intrinsic defects in monolayer SnS2
|
Sun, Lili
|
|
2017
|
126 |
C |
p. 52-58
7 p.
|
artikel
|
| 6 |
An atomistic model of MgSiO3 perovskite and post-perovskite phases
|
Pinilla, C.
|
|
2017
|
126 |
C |
p. 351-359
9 p.
|
artikel
|
| 7 |
A new nanoscale mass sensor based on a bilayer graphene nanoribbon: The effect of interlayer shear on frequencies shift
|
Rajabi, K.
|
|
2017
|
126 |
C |
p. 468-473
6 p.
|
artikel
|
| 8 |
An improved prediction of residual stresses and distortion in additive manufacturing
|
Mukherjee, T.
|
|
2017
|
126 |
C |
p. 360-372
13 p.
|
artikel
|
| 9 |
A phase-field method coupled with CALPHAD for the simulation of ordered κ -carbide precipitates in both disordered γ and α phases in low density steel
|
Rahnama, Aireza
|
|
2017
|
126 |
C |
p. 152-159
8 p.
|
artikel
|
| 10 |
Benchmark problems for numerical implementations of phase field models
|
Jokisaari, A.M.
|
|
2017
|
126 |
C |
p. 139-151
13 p.
|
artikel
|
| 11 |
Blends of poly(3-alkylthiophene) and [6,6]-phenyl-C61-butyric acid methyl ester for organic photovoltaic cell applications: Multi-scale modeling approach
|
Yoo, Hanjong
|
|
2017
|
126 |
C |
p. 299-307
9 p.
|
artikel
|
| 12 |
Bracket formalism applied to phase field models of alloy solidification
|
Bollada, P.C.
|
|
2017
|
126 |
C |
p. 426-437
12 p.
|
artikel
|
| 13 |
Characterizing powder materials using keypoint-based computer vision methods
|
DeCost, Brian L.
|
|
2017
|
126 |
C |
p. 438-445
8 p.
|
artikel
|
| 14 |
Compression twinning and structural phase transformation of single crystal titanium under uniaxial compressive strain conditions: Comparison of inter-atomic potentials
|
Rawat, Sunil
|
|
2017
|
126 |
C |
p. 228-237
10 p.
|
artikel
|
| 15 |
Computation of the thermal resistance in graphene sheets with a rectangular hole
|
Yarifard, M.
|
|
2017
|
126 |
C |
p. 29-34
6 p.
|
artikel
|
| 16 |
Conformational and electronic properties of small benzothiadiazole-cored oligomers with aryl flanking units: Thiophene versus Furan
|
Raychev, Deyan
|
|
2017
|
126 |
C |
p. 287-298
12 p.
|
artikel
|
| 17 |
Controlling the aqueous solubility of PNIPAM with hydrophobic molecular units
|
Singh, Rahul
|
|
2017
|
126 |
C |
p. 191-203
13 p.
|
artikel
|
| 18 |
Crack propagation in staggered structures of biological and biomimetic composites
|
Khandelwal, Arpit
|
|
2017
|
126 |
C |
p. 238-243
6 p.
|
artikel
|
| 19 |
DFT+ U studies of triclinic phase of BiNiO3 and La-substituted BiNiO3
|
Pugaczowa-Michalska, M.
|
|
2017
|
126 |
C |
p. 407-417
11 p.
|
artikel
|
| 20 |
Doping effect of copper zinc tin sulphide counter electrode for dye-sensitized solar cells
|
Liu, Qun
|
|
2017
|
126 |
C |
p. 160-169
10 p.
|
artikel
|
| 21 |
Effect of coarse precipitates on surface roughening of an FCC polycrystalline material using crystal plasticity
|
Jung, Jaimyun
|
|
2017
|
126 |
C |
p. 121-131
11 p.
|
artikel
|
| 22 |
Effect of Li on the deformation mechanisms of nanocrystalline hexagonal close packed magnesium
|
Karewar, S.
|
|
2017
|
126 |
C |
p. 252-264
13 p.
|
artikel
|
| 23 |
Effect of nano-scale constraint on the mechanical behaviour of osteopontin–hydroxyapatite interfaces
|
Lai, Zheng Bo
|
|
2017
|
126 |
C |
p. 59-65
7 p.
|
artikel
|
| 24 |
Effect of Zr addition on creep properties of ultra-fine grained nanocrystalline Ni studied by molecular dynamics simulations
|
Pal, S.
|
|
2017
|
126 |
C |
p. 382-392
11 p.
|
artikel
|
| 25 |
Effects of Fe substitution by Nb on physical properties of BaFeO3: A DFT + U study
|
Cherair, Imène
|
|
2017
|
126 |
C |
p. 491-502
12 p.
|
artikel
|
| 26 |
Electronic structure and optical properties calculation of Zn-porphyrin with N-annulated perylene adsorbed on TiO2 model for dye-sensitized solar cell applications: A DFT/TD-DFT study
|
Paredes-Gil, Katherine
|
|
2017
|
126 |
C |
p. 514-527
14 p.
|
artikel
|
| 27 |
Electronic structures, mechanical properties and carrier mobilities of π-conjugated X(X=Ni, Pd, Pt) bis(dithiolene) nanosheets: Theoretical predictions
|
Lü, Tie-Yu
|
|
2017
|
126 |
C |
p. 170-175
6 p.
|
artikel
|
| 28 |
Equilibrium Born-Oppenheimer molecular-dynamics exploration of the lattice thermal conductivity of silicon clathrates
|
English, Niall J.
|
|
2017
|
126 |
C |
p. 1-6
6 p.
|
artikel
|
| 29 |
Ferromagnetic orderings in Co x Cu y Zn1−(x+y)O by GGA and GGA+U formalisms within density functional theory
|
Mendoza-Estrada, Víctor
|
|
2017
|
126 |
C |
p. 344-350
7 p.
|
artikel
|
| 30 |
First-principle analysis of photoelectric properties of silicon-carbon materials with graphene-like honeycomb structure
|
Yan, Wan-Jun
|
|
2017
|
126 |
C |
p. 336-343
8 p.
|
artikel
|
| 31 |
First-principles investigation on slip systems and twinnability of TiC
|
Li, Tengfei
|
|
2017
|
126 |
C |
p. 103-107
5 p.
|
artikel
|
| 32 |
First-principles study on LaYbO3 as the localized f electrons containing system with MBJ–LDA+ U approach
|
Obukuro, Yuki
|
|
2017
|
126 |
C |
p. 7-11
5 p.
|
artikel
|
| 33 |
First-principles study on the adhesive properties of Al/TiC interfaces: Revisited
|
Sun, Ting
|
|
2017
|
126 |
C |
p. 108-120
13 p.
|
artikel
|
| 34 |
Geometric, electronic, magnetic and catalytic properties of carbon deposited on metal embedded graphene
|
Tang, Yanan
|
|
2017
|
126 |
C |
p. 74-81
8 p.
|
artikel
|
| 35 |
Ground state stability of δPu by way of introducing exact exchange within a DFT potential for correlated electrons
|
Ríos-Ramírez, J.J.
|
|
2017
|
126 |
C |
p. 12-21
10 p.
|
artikel
|
| 36 |
Identification of crystal structures in atomistic simulation by predominant common neighborhood analysis
|
Radhi, Ali
|
|
2017
|
126 |
C |
p. 182-190
9 p.
|
artikel
|
| 37 |
IFC
|
|
|
2017
|
126 |
C |
p. IFC-
1 p.
|
artikel
|
| 38 |
Interfacial charge transfer and mechanisms of enhanced photocatalysis of an anatase TiO2(001)-MoS2-graphene nanocomposite: A first-principles investigation
|
Zeng, Xingye
|
|
2017
|
126 |
C |
p. 43-51
9 p.
|
artikel
|
| 39 |
Ironene – A new 2D material
|
Hoang, Vo Van
|
|
2017
|
126 |
C |
p. 446-452
7 p.
|
artikel
|
| 40 |
Mechanical properties of graphene grain boundary and hexagonal boron nitride lateral heterostructure with controlled domain size
|
Wei, Anran
|
|
2017
|
126 |
C |
p. 474-478
5 p.
|
artikel
|
| 41 |
Mechanistic study and design of porphyrin derivatives for inducing the triplet state of perylene bismide
|
Weerasinghe, Krishanthi C.
|
|
2017
|
126 |
C |
p. 244-251
8 p.
|
artikel
|
| 42 |
Mesoscale modelling of selective laser melting: Thermal fluid dynamics and microstructural evolution
|
Panwisawas, Chinnapat
|
|
2017
|
126 |
C |
p. 479-490
12 p.
|
artikel
|
| 43 |
Molecular dynamics simulation on formation mechanism of grain boundary steps in micro-cutting of polycrystalline copper
|
Liu, Dehao
|
|
2017
|
126 |
C |
p. 418-425
8 p.
|
artikel
|
| 44 |
Molecular simulations of the influence of defects and functionalization on the shear strength of carbon nanotube-epoxy polymer interfaces
|
Peng, X.
|
|
2017
|
126 |
C |
p. 204-216
13 p.
|
artikel
|
| 45 |
Numerical analysis of a hysteresis model in perovskite solar cells
|
Zhou, Yecheng
|
|
2017
|
126 |
C |
p. 22-28
7 p.
|
artikel
|
| 46 |
Numerical investigation on mechanical properties of graphene covering silicon nanofilms
|
Tang, Yunqing
|
|
2017
|
126 |
C |
p. 321-325
5 p.
|
artikel
|
| 47 |
Numerical study of stress distribution and size effect during AZ31 nanoindentation
|
Siska, Filip
|
|
2017
|
126 |
C |
p. 393-399
7 p.
|
artikel
|
| 48 |
On the use of the symmetry-adapted Monte Carlo for an effective sampling of large configuration spaces. The test cases of calcite structured carbonates and melilites
|
Lacivita, Valentina
|
|
2017
|
126 |
C |
p. 217-227
11 p.
|
artikel
|
| 49 |
Parametric stochastic 3D model for the microstructure of anodes in lithium-ion power cells
|
Westhoff, Daniel
|
|
2017
|
126 |
C |
p. 453-467
15 p.
|
artikel
|
| 50 |
Retraction notice to “Atomic-scale analysis of deformation mechanisms of nanotwinned polycrystalline Ni nanowires during tension” [Comput. Mater. Sci. 113 (2016) 27–37]
|
Liu, Hongxi
|
|
2017
|
126 |
C |
p. 529-
1 p.
|
artikel
|
| 51 |
Retraction notice to “Thermodynamic study of grain growth in nanocrystalline metals and its simulation by molecular dynamics” [Comput. Mater. Sci. 51/10 (2011) 2865–2871]
|
Sabeti, S.A.
|
|
2017
|
126 |
C |
p. 528-
1 p.
|
artikel
|
| 52 |
Role of impurities, defects and their complexes on the trapping of hydrogen in bulk aluminum and on the Al(111) surface
|
Ducéré, J.M.
|
|
2017
|
126 |
C |
p. 272-279
8 p.
|
artikel
|
| 53 |
Role of orbital degrees of freedom in investigating the magnetic properties of geometrically frustrated vanadium spinels
|
Lal, Sohan
|
|
2017
|
126 |
C |
p. 373-381
9 p.
|
artikel
|
| 54 |
Simulation of dispersion and alignment of carbon nanotubes in polymer flow using dissipative particle dynamics
|
Zhou, Bing
|
|
2017
|
126 |
C |
p. 35-42
8 p.
|
artikel
|
| 55 |
Structural, electronic properties with different terminations for fluorapatite (001) surface: A first-principles investigation
|
Qiu, Yue-Qin
|
|
2017
|
126 |
C |
p. 132-138
7 p.
|
artikel
|
| 56 |
Structural, energetic and dynamical properties of ordered and disordered bcc Fe25at.%Ni alloys: A first-principles study
|
Chentouf, S.
|
|
2017
|
126 |
C |
p. 82-89
8 p.
|
artikel
|
| 57 |
Structural stability, electronic and thermodynamic properties of VOPO4 polymorphs from DFT+U calculations
|
Sun, Wei
|
|
2017
|
126 |
C |
p. 326-335
10 p.
|
artikel
|
| 58 |
Temperature and strain rate effect of the deformation-induced phase transformation in pure titanium nanopillars oriented along [0001]
|
Ren, Junqiang
|
|
2017
|
126 |
C |
p. 66-73
8 p.
|
artikel
|
| 59 |
The MAterials Simulation Toolkit (MAST) for atomistic modeling of defects and diffusion
|
Mayeshiba, Tam
|
|
2017
|
126 |
C |
p. 90-102
13 p.
|
artikel
|
| 60 |
Three-dimensional microstructure modeling of particulate composites using statistical synthetic structure and its thermo-mechanical finite element analysis
|
Park, Hyung Keun
|
|
2017
|
126 |
C |
p. 265-271
7 p.
|
artikel
|
| 61 |
Understanding the uncertainty of interatomic potentials’ parameters and formalism
|
Moore, A.P.
|
|
2017
|
126 |
C |
p. 308-320
13 p.
|
artikel
|
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