| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Adsorption and dissociation of water molecules at the α-Al2O3(0001) surface: A 2-dimensional hybrid self-consistent charge density functional based tight-binding/molecular mechanics molecular dynamics (2D SCC-DFTB/MM MD) simulation study
|
Prasetyo, Niko
|
|
2019
|
164 |
C |
p. 195-204
|
artikel
|
| 2 |
Application of machine learning-based selective sampling to determine BaZrO3 grain boundary structures
|
Bondevik, Tarjei
|
|
2019
|
164 |
C |
p. 57-65
|
artikel
|
| 3 |
Atomistic simulation of the structural and conductance evolution of Au break junctions
|
Li, Mo
|
|
2019
|
164 |
C |
p. 147-152
|
artikel
|
| 4 |
Atomistic survey of grain boundary-dislocation interactions in FCC nickel
|
Adams, Devin W.
|
|
2019
|
164 |
C |
p. 171-185
|
artikel
|
| 5 |
Bulk and surface properties of gypsum: A comparison between classical force fields and dispersion-corrected DFT calculations
|
Khalkhali, Mohammad
|
|
2019
|
164 |
C |
p. 8-16
|
artikel
|
| 6 |
Categorical data integration for computational science
|
Brown, Kristopher S.
|
|
2019
|
164 |
C |
p. 127-132
|
artikel
|
| 7 |
Determination of strain fields on two-dimensional images using the STC method
|
Chang, Wonjae
|
|
2019
|
164 |
C |
p. 153-157
|
artikel
|
| 8 |
Editorial Board
|
|
|
2019
|
164 |
C |
p. ii
|
artikel
|
| 9 |
Effectiveness of nanoinclusions for reducing bipolar effects in thermoelectric materials
|
Foster, Samuel
|
|
2019
|
164 |
C |
p. 91-98
|
artikel
|
| 10 |
Effects of different temperatures on the lamellar structure evolution in γ-TiAl alloys: A phase-field study
|
Wang, F.B.
|
|
2019
|
164 |
C |
p. 22-30
|
artikel
|
| 11 |
Electric field tunable electronic properties of P-ZnO and SiC-ZnO van der Waals heterostructures
|
Din, H.U.
|
|
2019
|
164 |
C |
p. 166-170
|
artikel
|
| 12 |
First principles study of the strain effect on band gap of λ phase Ta2O5
|
Hur, Ji-Hyun
|
|
2019
|
164 |
C |
p. 17-21
|
artikel
|
| 13 |
From predicting to correlating the bonding properties of iron sulfide phases
|
Liu, Jinjia
|
|
2019
|
164 |
C |
p. 99-107
|
artikel
|
| 14 |
Ground state determination and band gaps of bilayers of graphenylenes and octafunctionalized-biphenylenes
|
Junkermeier, Chad E.
|
|
2019
|
164 |
C |
p. 31-38
|
artikel
|
| 15 |
Impact of solutes on the lattice parameters and elastic stiffness coefficients of hcp Fe from first-principles calculations
|
Fellinger, Michael R.
|
|
2019
|
164 |
C |
p. 116-126
|
artikel
|
| 16 |
Improving thermal conductivity of epoxy resin by filling boron nitride nanomaterials: A molecular dynamics investigation
|
Zhu, Mingxiao
|
|
2019
|
164 |
C |
p. 108-115
|
artikel
|
| 17 |
Machine learning guided design of functional materials with targeted properties
|
Balachandran, Prasanna V.
|
|
2019
|
164 |
C |
p. 82-90
|
artikel
|
| 18 |
Misfit strain induced phase transformation at a basal/prismatic twin boundary in deformation of magnesium
|
Chen, Peng
|
|
2019
|
164 |
C |
p. 186-194
|
artikel
|
| 19 |
Molecular dynamics simulation of athermal heterogeneous nucleation of solidification
|
Fujinaga, Takuya
|
|
2019
|
164 |
C |
p. 74-81
|
artikel
|
| 20 |
Molecular shape conversion of POSS-(PLLA)x with various arm lengths and its effect on the compatibility of PLLA/POSS-(PLLA)x as a nanofiller blended into PLLA matrix: From spiky ball to panel-like
|
Pan, Rui
|
|
2019
|
164 |
C |
p. 1-7
|
artikel
|
| 21 |
Moment tensor potentials as a promising tool to study diffusion processes
|
Novoselov, I.I.
|
|
2019
|
164 |
C |
p. 46-56
|
artikel
|
| 22 |
Quantized bounding volume hierarchies for neighbor search in molecular simulations on graphics processing units
|
Howard, Michael P.
|
|
2019
|
164 |
C |
p. 139-146
|
artikel
|
| 23 |
Simulation method based on phase-field lattice Boltzmann model for long-distance sedimentation of single equiaxed dendrite
|
Sakane, Shinji
|
|
2019
|
164 |
C |
p. 39-45
|
artikel
|
| 24 |
Study on collapse controlling of single-wall carbon nanotubes by helium storage
|
Ying, Penghua
|
|
2019
|
164 |
C |
p. 133-138
|
artikel
|
| 25 |
Superconductivity at 23 K in MgLi compound at ultrahigh pressure
|
Xu, Ying
|
|
2019
|
164 |
C |
p. 158-165
|
artikel
|
| 26 |
Theoretical justification of stable ferromagnetism in ferroelectric BiFeO3 by first-principles
|
H'Mŏk, H'Linh
|
|
2019
|
164 |
C |
p. 66-73
|
artikel
|
| 27 |
Topological analysis of CeMIn5 (M = Co, Rh) electron charge densities
|
Yazdani-Kachoei, M.
|
|
2019
|
164 |
C |
p. 205-217
|
artikel
|
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