| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Achieving long time scale simulations of glass-forming systems
|
Mauro, John C.
|
|
2012
|
987 |
C |
p. 122-133
12 p.
|
artikel
|
| 2 |
A dash of protons: A theoretical study on the hydrolysis mechanism of 1-substituted silatranes and their protonated analogs
|
Sok, Sarom
|
|
2012
|
987 |
C |
p. 2-15
14 p.
|
artikel
|
| 3 |
A DFT+U study of structure and reducibility of Ce n O2 n − x (n ⩽4, 0⩽ x ⩽ n) nanoclusters
|
Mei, Donghai
|
|
2012
|
987 |
C |
p. 25-31
7 p.
|
artikel
|
| 4 |
Adsorption complexes of copper and copper oxide in the deep eutectic solvent 2:1 urea–choline chloride
|
Rimsza, Jessica M.
|
|
2012
|
987 |
C |
p. 57-61
5 p.
|
artikel
|
| 5 |
Binding of carboxylates to gold nanoparticles: A theoretical study of the adsorption of formate on Au20
|
Provorse, Makenzie R.
|
|
2012
|
987 |
C |
p. 16-21
6 p.
|
artikel
|
| 6 |
CO adsorption on Pt (111) and Pd (111) surfaces: A first-principles based lattice gas Monte-Carlo study
|
Chen, R.
|
|
2012
|
987 |
C |
p. 77-83
7 p.
|
artikel
|
| 7 |
Density-functional theory investigation of oxidative corrosion of UO2
|
Chaka, Anne M.
|
|
2012
|
987 |
C |
p. 90-102
13 p.
|
artikel
|
| 8 |
DFT study of Sb(III) and Sb(V) adsorption and heterogeneous oxidation on hydrated oxide surfaces
|
Mason, Sara E.
|
|
2012
|
987 |
C |
p. 103-114
12 p.
|
artikel
|
| 9 |
Editorial Board
|
|
|
2012
|
987 |
C |
p. IFC-
1 p.
|
artikel
|
| 10 |
First-principles calculations of the electronic structure, phase transition and properties of ZrSiO4 polymorphs
|
Du, Jincheng
|
|
2012
|
987 |
C |
p. 62-70
9 p.
|
artikel
|
| 11 |
Fullerene and graphene formation from carbon nanotube fragments
|
Uberuaga, Blas P.
|
|
2012
|
987 |
C |
p. 115-121
7 p.
|
artikel
|
| 12 |
Impurity-driven structural deformations in 2D- and 3D-ordered gold nanowires
|
Tavazza, F.
|
|
2012
|
987 |
C |
p. 84-89
6 p.
|
artikel
|
| 13 |
Insights from theoretical calculations on structure, dynamics, phase behavior and hydrogen sorption in nanoporous metal organic frameworks
|
Mani-Biswas, Mousumi
|
|
2012
|
987 |
C |
p. 42-56
15 p.
|
artikel
|
| 14 |
Preface
|
Cundari, Tom
|
|
2012
|
987 |
C |
p. 1-
1 p.
|
artikel
|
| 15 |
Study of effect of water vapor and mechanical strain on thermal conductivity of zinc oxide using the ReaxFF reactive force field
|
Krishnasamy Bharathi, Arvind
|
|
2012
|
987 |
C |
p. 71-76
6 p.
|
artikel
|
| 16 |
The contribution of lattice strain to core-level binding energy shifts in metal nanoparticles: Generality and origin of the shifts
|
Bagus, Paul S.
|
|
2012
|
987 |
C |
p. 22-24
3 p.
|
artikel
|
| 17 |
Time-dependent density functional methods for surface enhanced Raman scattering (SERS) studies
|
Mullin, Jonathan M.
|
|
2012
|
987 |
C |
p. 32-41
10 p.
|
artikel
|
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