| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio characterization of the flexural B 3 H 8 - anion found in the reversible dehydrogenation
|
Olson, Jared K.
|
|
2011
|
967 |
1 |
p. 1-4
4 p.
|
artikel
|
| 2 |
A theoretical study of the hydrogen bonding properties of H2BNH2: Some considerations on the basis set superposition error issue
|
Alkorta, Ibon
|
|
2011
|
967 |
1 |
p. 147-151
5 p.
|
artikel
|
| 3 |
A theoretical study of the NCN (3Σ−) biradical thermochemical properties: Implications for combustion chemistry
|
Canneaux, Sébastien
|
|
2011
|
967 |
1 |
p. 67-74
8 p.
|
artikel
|
| 4 |
Computational note on the tautomeric preferences of 2,7-di(pyridin-2-yl)-and 2,7-di(quinolin-2-yl)hexahydronaphthalene-1,8-diones
|
Dobosz, Robert
|
|
2011
|
967 |
1 |
p. 211-212
2 p.
|
artikel
|
| 5 |
Density functional theory study the reduction of carbon dioxide by terminal TaH complexes
|
Ren, Xingye
|
|
2011
|
967 |
1 |
p. 129-135
7 p.
|
artikel
|
| 6 |
DFT computational modeling studies on 4-(2,3-Dihydroxybenzylideneamino)-3-methyl-1H-1,2,4-triazol-5(4H)-one
|
Tanak, Hasan
|
|
2011
|
967 |
1 |
p. 93-101
9 p.
|
artikel
|
| 7 |
DFT interpretation of 1,3-dipolar cycloaddition reaction of C,N-diphenyl nitrone to methyl crotonate in terms of reactivity indices, interaction energy and activation parameters
|
Acharjee, Nivedita
|
|
2011
|
967 |
1 |
p. 50-58
9 p.
|
artikel
|
| 8 |
Dispersion energy effects on methane interaction within zeolite straight micropores: A computational investigation
|
Zazza, Costantino
|
|
2011
|
967 |
1 |
p. 191-198
8 p.
|
artikel
|
| 9 |
Does structural variation in the aziridinium ion facilitate alkylation?
|
Bhattacharyya, Pradip Kr.
|
|
2011
|
967 |
1 |
p. 5-11
7 p.
|
artikel
|
| 10 |
Editorial Board
|
|
|
2011
|
967 |
1 |
p. i-
1 p.
|
artikel
|
| 11 |
First-principle investigations of CaO (100) surface and adsorption of H2O on CaO (100)
|
Dai, Wei
|
|
2011
|
967 |
1 |
p. 185-190
6 p.
|
artikel
|
| 12 |
Hydrogen bond cooperativity in polyols: A DFT and AIM study
|
Parra, Ruben D.
|
|
2011
|
967 |
1 |
p. 12-18
7 p.
|
artikel
|
| 13 |
Many-body interactions and the electric response of hydrogen-bonded molecular chains
|
Zawada, A.
|
|
2011
|
967 |
1 |
p. 120-128
9 p.
|
artikel
|
| 14 |
Molecular dynamics and quantum chemical studies on incremental solvation of glycine
|
Yogeswari, Balasubramaniam
|
|
2011
|
967 |
1 |
p. 81-92
12 p.
|
artikel
|
| 15 |
Molecular structure and intramolecular rearrangements in tris-2,2,6,6-tetramethyl-heptane-3,5-dione complexes, M(thd)3 (M=B, Al, Ga, In, Tl) by DFT calculations
|
Belova, N.V.
|
|
2011
|
967 |
1 |
p. 199-205
7 p.
|
artikel
|
| 16 |
MP2, density functional theory, and semi-empirical calculations of the interaction energies between a series of statin-drug-like molecules and the HMG-CoA reductase active site
|
Utkov, Hunter E.
|
|
2011
|
967 |
1 |
p. 171-178
8 p.
|
artikel
|
| 17 |
Nature of M–Bi bonds in dihalobismuth complexes of nickel, palladium and platinum trans-[X(PMe3)2M(BiX2] (M=Ni, Pd, Pt; X=Cl, Br, I): A theoretical study
|
Pandey, Krishna K.
|
|
2011
|
967 |
1 |
p. 140-146
7 p.
|
artikel
|
| 18 |
On the geometries, stabilities, and potential energy surfaces of planar C4B2 and C2B4
|
He, Chunyan
|
|
2011
|
967 |
1 |
p. 59-66
8 p.
|
artikel
|
| 19 |
Photoinduced disruption of the strong intramolecular H-bond in the enol form of acetylacetone: Mechanisms of radiationless decay
|
Delchev, Vassil B.
|
|
2011
|
967 |
1 |
p. 152-159
8 p.
|
artikel
|
| 20 |
Quasi-classical trajectory study of the dynamics of the reaction F+DCl (v =0, j =0)→DF+Cl
|
Yin, Shuhui
|
|
2011
|
967 |
1 |
p. 19-25
7 p.
|
artikel
|
| 21 |
Structure and reactivity of Be n cycles (n =3–12): A DFT study
|
Sanchez-Castro, Maria Esther
|
|
2011
|
967 |
1 |
p. 136-139
4 p.
|
artikel
|
| 22 |
The effects of the dangling bond on the electronic and magnetic properties of AlN nanoribbon
|
Zhang, Jing
|
|
2011
|
967 |
1 |
p. 113-119
7 p.
|
artikel
|
| 23 |
The electronic structure of substituted iminoboranes
|
Rosas-Garcia, Victor M.
|
|
2011
|
967 |
1 |
p. 160-164
5 p.
|
artikel
|
| 24 |
The influence of NH3-attaching on the NMR and NQR parameters in the (6,0) zigzag single-walled BPNTs: a density functional study
|
Baei, Mohammad T.
|
|
2011
|
967 |
1 |
p. 179-184
6 p.
|
artikel
|
| 25 |
Theoretical characterization of the reactions CH3XCH2O2 +NO (X=O, S)
|
Kosmas, Agnie Mylona
|
|
2011
|
967 |
1 |
p. 37-43
7 p.
|
artikel
|
| 26 |
Theoretical insight into [Pd(en)(H2O)2]2+ binding to Guanine form [{Pd(en)(guanine)}4]4+: Kinetic control and thermodynamic control
|
Zhang, Dongdong
|
|
2011
|
967 |
1 |
p. 102-112
11 p.
|
artikel
|
| 27 |
Theoretical investigation of the nonlinear optical properties of substituted anilines and N,N-dimethylanilines
|
Islam, Mazharul M.
|
|
2011
|
967 |
1 |
p. 165-170
6 p.
|
artikel
|
| 28 |
Theoretical studies on the isomers and tautomers of 22-membered macrocyclic ligand
|
El-Nahas, Ahmed M.
|
|
2011
|
967 |
1 |
p. 75-80
6 p.
|
artikel
|
| 29 |
Theoretical study of hydrogen peroxide interacting with DNA base and DNA base pair in terms of ab initio method and ABEEMσπ/MM fluctuating charge potential model
|
Yu, Chun-Yang
|
|
2011
|
967 |
1 |
p. 26-36
11 p.
|
artikel
|
| 30 |
Theoretical study of the optimal As(OH)3–H2O complex: Interaction energy and topological analysis of the electronic density
|
Ramírez-Solís, A.
|
|
2011
|
967 |
1 |
p. 44-49
6 p.
|
artikel
|
| 31 |
Theoretical study on the highly chlorinated smaller fullerenes of C30–C48
|
Shen, Hongtao
|
|
2011
|
967 |
1 |
p. 206-210
5 p.
|
artikel
|
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