| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A hybrid density functional study on the effects of pressure on paracetamol and aspirin polymorphs
|
Adhikari, Kapil
|
|
2015
|
1062 |
C |
p. 90-98
9 p.
|
artikel
|
| 2 |
Density functional calculation of the growth, electronic and bonding properties of titanium clusters Ti n (n =2–20)
|
Sun, Houqian
|
|
2015
|
1062 |
C |
p. 74-83
10 p.
|
artikel
|
| 3 |
Editorial Board
|
|
|
2015
|
1062 |
C |
p. IFC-
1 p.
|
artikel
|
| 4 |
Extended Hückel and Slater’s rule initial guess for real space grid-based density functional theory
|
Lee, M.
|
|
2015
|
1062 |
C |
p. 24-29
6 p.
|
artikel
|
| 5 |
Hydrogen storage in doped biphenylene based sheets
|
Denis, Pablo A.
|
|
2015
|
1062 |
C |
p. 30-35
6 p.
|
artikel
|
| 6 |
Influence of phenyl-attached substituents on the vibrational and electronic spectra of meso-tetraphenylporphyrin: A DFT study
|
Ngaojampa, Chanisorn
|
|
2015
|
1062 |
C |
p. 1-10
10 p.
|
artikel
|
| 7 |
Molecular structure and acidity of captopril, zofenopril and their metabolites captopril disulfide and zofenoprilat
|
Remko, Milan
|
|
2015
|
1062 |
C |
p. 50-55
6 p.
|
artikel
|
| 8 |
Quantum chemical characterization of the CF2(OH)CF2OONO2 and CF3CF2OONO2 peroxynitrates and related radicals
|
Delvalle Mongelós, Rosa Isabel
|
|
2015
|
1062 |
C |
p. 65-73
9 p.
|
artikel
|
| 9 |
Stabilization of the transition structures of organocatalytic asymmetric direct aldol reaction in wet solvent free condition by the formation of water assisted supramolecular network: A DFT study
|
Chakrabarty, Kuheli
|
|
2015
|
1062 |
C |
p. 11-23
13 p.
|
artikel
|
| 10 |
Study of the effect of valence bond isomerizations on electrical breakdown by adding acetophenone to polyethylene as voltage stabilizers
|
Zhang, Hui
|
|
2015
|
1062 |
C |
p. 99-104
6 p.
|
artikel
|
| 11 |
Substituent effects in π-stacking of histidine on functionalized-SWNT and graphene
|
Tian, Ge
|
|
2015
|
1062 |
C |
p. 44-49
6 p.
|
artikel
|
| 12 |
The magnetic and half-metal properties of iron clusters adsorbed on armchair graphene nanoribbon
|
Wang, Donghong
|
|
2015
|
1062 |
C |
p. 84-89
6 p.
|
artikel
|
| 13 |
Theoretical analysis of the S–P bond in a family of compounds that involve a P2S2 ring: role of the PBE0-1/5 exchange–correlation functional
|
Cortés-Santiago, Avelino
|
|
2015
|
1062 |
C |
p. 36-43
8 p.
|
artikel
|
| 14 |
Theoretical study on charge mobilities of pentafluorophenyl-appended bisthiazole derivatives
|
Yin, Jun
|
|
2015
|
1062 |
C |
p. 56-64
9 p.
|
artikel
|
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