nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
1 |
A comprehensive theoretical study of the hydrogen bonding interactions and microscopic solvation structures of a pyridyl-urea-based hydrogelator in aqueous solution
|
Meng, Suci |
|
2013 |
1006 |
C |
p. 76-84 9 p. |
artikel |
2 |
A DFT study on the electron affinity of tetrachloro-p-benzoquinone: Toward to understanding its electron-accepting ability in solution
|
Li, Ping |
|
2013 |
1006 |
C |
p. 127-132 6 p. |
artikel |
3 |
A model system with intramolecular hydrogen bonding: Effect of external electric field on the tautomeric conversion and electronic structures
|
Enchev, Venelin |
|
2013 |
1006 |
C |
p. 113-122 10 p. |
artikel |
4 |
Application of two-layer ONIOM for studying the interaction of N-substituted piperazinylfluoroquinolones with ds-DNA
|
Ahmadi, F. |
|
2013 |
1006 |
C |
p. 9-18 10 p. |
artikel |
5 |
Aqueous microsolvation of HgClOH. A systematic MP2 study of the HgClOH–(H2O) n species with n =1–4
|
Amaro-Estrada, J.I. |
|
2013 |
1006 |
C |
p. 47-51 5 p. |
artikel |
6 |
Carbenes and nitrenes. An overview
|
Shainyan, Bagrat A. |
|
2013 |
1006 |
C |
p. 52-61 10 p. |
artikel |
7 |
Charge delocalization in Z-isomers of (4α→6″, 2α→O→1″)-phenylflavans with R=H, OH and OCH3. Effects on bond dissociation enthalpies and ionization potentials
|
Lobayan, Rosana M. |
|
2013 |
1006 |
C |
p. 37-46 10 p. |
artikel |
8 |
Density functional study on structures, stabilities, electronic and magnetic properties of Nb n O (n =3–10) clusters
|
Wang, Huai-Qian |
|
2013 |
1006 |
C |
p. 70-75 6 p. |
artikel |
9 |
DFT study on the reaction of the α-amino acid anion catalyzed by the aldehyde: Decarboxylation vs. intramolecular CO2 transfer
|
Xiang, Zhang |
|
2013 |
1006 |
C |
p. 1-8 8 p. |
artikel |
10 |
Editorial Board
|
|
|
2013 |
1006 |
C |
p. IFC- 1 p. |
artikel |
11 |
Exploration on stability, aromaticity, and potential energy surface of planar B n C2 (n =3–8)
|
Wang, Cheng |
|
2013 |
1006 |
C |
p. 19-30 12 p. |
artikel |
12 |
Folding of α-helices into bundles in long polyalanines
|
Palenčár, Peter |
|
2013 |
1006 |
C |
p. 62-69 8 p. |
artikel |
13 |
Pauli potential and Pauli charge from experimental electron density
|
Tsirelson, Vladimir G. |
|
2013 |
1006 |
C |
p. 92-99 8 p. |
artikel |
14 |
Stability and reactivity of progressively methylolated melamine derivatives
|
Zidar, Jernej |
|
2013 |
1006 |
C |
p. 85-91 7 p. |
artikel |
15 |
Structure, stability, and vibrational fundamentals of low-lying isomers of C 6 H 7 +
|
Chen, Hui-Fen |
|
2013 |
1006 |
C |
p. 100-104 5 p. |
artikel |
16 |
The abstraction reaction of H and C–H stretch excited CHD3: A QCT study on an ab initio based potential energy surface
|
Espinosa-Garcia, Joaquin |
|
2013 |
1006 |
C |
p. 123-126 4 p. |
artikel |
17 |
The effects of collision energy and reagent vibrational excitation on the reactivity of the reaction H+LiH: A quasiclassical trajectory study
|
Jiang, Zhi-Jun |
|
2013 |
1006 |
C |
p. 31-36 6 p. |
artikel |
18 |
Theoretical investigation of phase transformations and molecular surface properties of polycyclic saturated hydrocarbon isomers of JP-10
|
Keshavarz, Mohammad Hossein |
|
2013 |
1006 |
C |
p. 105-112 8 p. |
artikel |