| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio study on N,N-dimethylaminoethanol: Conformers and energies
|
Wang, Kedong
|
|
2011
|
972 |
1-3 |
p. 39-43
5 p.
|
artikel
|
| 2 |
A study of TDDFT performance in modeling of spectral changes induced by interactions of ketocyanine dyes with inorganic ions
|
Eilmes, Andrzej
|
|
2011
|
972 |
1-3 |
p. 32-38
7 p.
|
artikel
|
| 3 |
Comparative study on the conformational stability of human and murine amyloid β peptide
|
Shen, Liang
|
|
2011
|
972 |
1-3 |
p. 44-47
4 p.
|
artikel
|
| 4 |
Density functional theory (DFT) and natural bond orbital (NBO) investigation of intramolecular hydrogen bond interaction and excited-state intramolecular proton transfer (ESIPT) reaction in a five-membered hydrogen-bonding system 2-(1H-pyrazol-5-yl)pyridine: On the possibility of solvent (water)-assisted ESPT
|
Paul, Bijan Kumar
|
|
2011
|
972 |
1-3 |
p. 1-13
13 p.
|
artikel
|
| 5 |
Density functional theory study of electronic structure and spectra of tetraoxa[8]circulenes
|
Minaev, Boris F.
|
|
2011
|
972 |
1-3 |
p. 68-74
7 p.
|
artikel
|
| 6 |
DFT study on structural, electronic, and vibrational properties of the highest oxygenated fullerene C24O12
|
Wang, Zhen
|
|
2011
|
972 |
1-3 |
p. 20-24
5 p.
|
artikel
|
| 7 |
Editorial Board
|
|
|
2011
|
972 |
1-3 |
p. i-
1 p.
|
artikel
|
| 8 |
Hydroxyquinolines: Constitutional isomers and tautomers
|
Karpińska, Grażyna
|
|
2011
|
972 |
1-3 |
p. 48-56
9 p.
|
artikel
|
| 9 |
The Ge-doped (6,0) zigzag single-walled boron phosphide nanotubes: A computational study
|
Baei, Mohammad T.
|
|
2011
|
972 |
1-3 |
p. 14-19
6 p.
|
artikel
|
| 10 |
Theoretical studies on the dehydration reaction of the allicin radical cation in the gas phase
|
Zhang, Xiang
|
|
2011
|
972 |
1-3 |
p. 75-80
6 p.
|
artikel
|
| 11 |
Theoretical studies on the reactions of thymine with six methylating agents
|
Yu, Shi-Wen
|
|
2011
|
972 |
1-3 |
p. 25-31
7 p.
|
artikel
|
| 12 |
Time-dependent density functional theory study on the hydrogen bonding in electronic excited states of 6-amino-3-((thiophen-2-yl) methylene)-phthalide in methanol solution
|
Dong, Hong
|
|
2011
|
972 |
1-3 |
p. 57-62
6 p.
|
artikel
|
| 13 |
Tuning the magnetic behavior and transport property of graphene by introducing dopant and defect: A first-principles study
|
Zhang, Yong-Hui
|
|
2011
|
972 |
1-3 |
p. 63-67
5 p.
|
artikel
|
Tijdschrift beschrijving