| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A computational study of novel nitratoxycarbon, nitritocarbonyl, and nitrate compounds and their potential as high energy materials
|
Zoellner, Robert W.
|
|
2012
|
979 |
C |
p. 33-37
5 p.
|
artikel
|
| 2 |
Addition of carbon centered radicals to methyl 3-(methylamino)acrylate: The regioselectivity of radical addition to enamino esters
|
García, Alberto
|
|
2012
|
979 |
C |
p. 17-21
5 p.
|
artikel
|
| 3 |
A density functional theory study on the reactions of chlorine loss in ZrO2 thin films by atomic-layer deposition
|
Cui, Chengxing
|
|
2012
|
979 |
C |
p. 38-43
6 p.
|
artikel
|
| 4 |
Adsorption of thiophene on transition metal atoms (Co, Ni and Mo) modified Al20O30 clusters: DFT approaches
|
Zheng, Xiaozhen
|
|
2012
|
979 |
C |
p. 64-72
9 p.
|
artikel
|
| 5 |
A theoretical study on transition state of the antitumor drug: Gold(III) dithiocarbamate derivative interaction with cysteine and DNA purine bases
|
Zhao, Hongli
|
|
2012
|
979 |
C |
p. 22-32
11 p.
|
artikel
|
| 6 |
Broken symmetry density functional study of biomimetic models for Purple Acid Phosphatases of the type Fe(III)–M(II) (M =Fe, Cu, Ni, Co and Mn)
|
Ferreira, Dalva E.C.
|
|
2012
|
979 |
C |
p. 89-95
7 p.
|
artikel
|
| 7 |
DFT study of 1,3-dipolar cycloaddition of azomethine imines with electron deficient dipolarophiles acrylonitrile, methylpropenoate, and dimethylmaleate
|
Das, Tapas Kumar
|
|
2012
|
979 |
C |
p. 102-111
10 p.
|
artikel
|
| 8 |
DFT study on interaction of hydrogen with Pd(111)
|
Qi, X.Q.
|
|
2012
|
979 |
C |
p. 96-101
6 p.
|
artikel
|
| 9 |
Editorial Board
|
|
|
2012
|
979 |
C |
p. IFC-
1 p.
|
artikel
|
| 10 |
Electronic and magnetic properties of Fe, Co and Ni atomic chains encapsulated in BN nanotube bundle
|
Jalilian, Jaafar
|
|
2012
|
979 |
C |
p. 10-16
7 p.
|
artikel
|
| 11 |
First-principles study of the F-terminated Boron Nitride nanoribbons
|
Lu, Dao-Bang
|
|
2012
|
979 |
C |
p. 49-53
5 p.
|
artikel
|
| 12 |
Isomerization energies of tetrahedranes to 1,3-cyclobutadienes: A challenge for theoretical methods
|
Rayne, Sierra
|
|
2012
|
979 |
C |
p. 1-9
9 p.
|
artikel
|
| 13 |
MurD ligase from Escherichia coli: C-terminal domain closing motion
|
Perdih, Andrej
|
|
2012
|
979 |
C |
p. 73-81
9 p.
|
artikel
|
| 14 |
Phosphorescent Ir(III) complexes bearing the unique PPh2 unit: The electronic structures, optical properties and phosphorescence mechanism from TD-DFT investigation
|
Cao, Qi
|
|
2012
|
979 |
C |
p. 82-88
7 p.
|
artikel
|
| 15 |
Quantum chemical study of PtF n and PtCl n (n =1–6) complexes: An investigation of superhalogen properties
|
Siddiqui, Shamoon Ahmad
|
|
2012
|
979 |
C |
p. 119-127
9 p.
|
artikel
|
| 16 |
Redox-switching second-order nonlinear optical responses of N^N^N ruthenium complexes
|
Liu, Yan
|
|
2012
|
979 |
C |
p. 112-118
7 p.
|
artikel
|
| 17 |
The analytical potential energy functions, spectroscopic parameters and ro-vibrational spectra of SH+ molecule
|
Liu, Xin-Yan
|
|
2012
|
979 |
C |
p. 44-48
5 p.
|
artikel
|
| 18 |
The DFT study on CC activation of butanone by Ni+ in gas phase: Two parallel decomposition reaction mechanisms
|
La, Mao-Ji
|
|
2012
|
979 |
C |
p. 128-134
7 p.
|
artikel
|
| 19 |
Theoretical studies on hydrogen bonding in caffeine–theophylline complexes
|
Karthika, M.
|
|
2012
|
979 |
C |
p. 54-63
10 p.
|
artikel
|
Tijdschrift beschrijving