| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Accuracy of the fragment molecular orbital (FMO) calculations for DNA: Total energy, molecular orbital, and inter-fragment interaction energy
|
Fukuzawa, Kaori
|
|
2014
|
1034 |
C |
p. 7-16
10 p.
|
artikel
|
| 2 |
An ab initio analysis of the structure of l-tryptophan tautomers in microhydrated environments, in water and in hydrophobic solvents
|
Méndez-Hurtado, Jefferson
|
|
2014
|
1034 |
C |
p. 17-25
9 p.
|
artikel
|
| 3 |
Design and screening of suitable ligand/diluents systems for removal of Sr2+ ion from nuclear waste: Density functional theoretical modelling
|
Ali, Sk. Musharaf
|
|
2014
|
1034 |
C |
p. 38-52
15 p.
|
artikel
|
| 4 |
DFT and QTAIM studies on structure and stability of beryllium doped gold clusters
|
Bhattacharjee, Debajyoti
|
|
2014
|
1034 |
C |
p. 61-72
12 p.
|
artikel
|
| 5 |
1,3-Dipolar cycloaddition of BC2N nanotubes: A DFT study
|
Anafcheh, Maryam
|
|
2014
|
1034 |
C |
p. 32-37
6 p.
|
artikel
|
| 6 |
Direct dynamics study on the reaction of 1,1-difluoroethane with hydrogen trioxide radical
|
Yang, Jing
|
|
2014
|
1034 |
C |
p. 53-60
8 p.
|
artikel
|
| 7 |
Editorial Board
|
|
|
2014
|
1034 |
C |
p. IFC-
1 p.
|
artikel
|
| 8 |
Excited state intramolecular proton transfer and substituent effect of 10-hydroxybenzo[h]quinoline: A time-dependent density functional theory study
|
Chai, Shuo
|
|
2014
|
1034 |
C |
p. 80-84
5 p.
|
artikel
|
| 9 |
Interaction between temozolomide and water: Preferred binding sites
|
Kasende, Okuma E.
|
|
2014
|
1034 |
C |
p. 26-31
6 p.
|
artikel
|
| 10 |
Ionized CO 2 and SO 2 in aqueous environment: Ab initio QMCF-MD studies
|
Moin, Syed Tarique
|
|
2014
|
1034 |
C |
p. 85-93
9 p.
|
artikel
|
| 11 |
Mutual interplay between pnicogen bond and dihydrogen bond in HMH⋯HCN⋯PH2X complexes (M=Be, Mg, Zn; X=H, F, Cl)
|
Esrafili, Mehdi D.
|
|
2014
|
1034 |
C |
p. 1-6
6 p.
|
artikel
|
| 12 |
Theoretical studies on the interaction of some endohedral fullerenes {[X@C60]− (X=F−, Cl−, Br−) or [M@C60] (M=Li, Na, K)} with [Al(H2O)6]3+ and [Mg(H2O)6]2+ cations
|
Salehzadeh, Sadegh
|
|
2014
|
1034 |
C |
p. 73-79
7 p.
|
artikel
|
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