| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio and density functional theory (DFT) studies on triflic acid with water and protonated water clusters
|
Prakash, M.
|
|
2016
|
22 |
12 |
p. 1-12
|
artikel
|
| 2 |
Acute aquatic toxicity of organic solvents modeled by QSARs
|
Levet, A.
|
|
2016
|
22 |
12 |
p. 1-14
|
artikel
|
| 3 |
A DFT investigation of a bulky biomimetic model catalyzing the 5′-outer ring deiodination of thyroxine
|
Fortino, Mariagrazia
|
|
2016
|
22 |
12 |
p. 1-6
|
artikel
|
| 4 |
Analysis of the antioxidant activity of 4-(5-chloro-2-hydroxyphenylamino)-4-oxobut-2-enoic acid derivatives using quantum-chemistry descriptors and molecular docking
|
Ardjani, Ahmed Taki Eddine
|
|
2016
|
22 |
12 |
p. 1-11
|
artikel
|
| 5 |
Anchoring groups for dyes in p-DSSC application: insights from DFT
|
Wykes, Michael
|
|
2016
|
22 |
12 |
p. 1-10
|
artikel
|
| 6 |
Buckling analysis of defective cross-linked functionalized single- and double-walled carbon nanotubes with polyethylene chains using molecular dynamics simulations
|
Ajori, S.
|
|
2016
|
22 |
12 |
p. 1-7
|
artikel
|
| 7 |
Characterization of B-H agostic compounds involved in the dehydrogenation of amine-boranes by group 4 metallocenes
|
Zhu, Jingwen
|
|
2016
|
22 |
12 |
p. 1-17
|
artikel
|
| 8 |
Coordination complexes of 4-methylimidazole with ZnII and CuII in gas phase and in water: a DFT study
|
Boukallaba, Malek
|
|
2016
|
22 |
12 |
p. 1-10
|
artikel
|
| 9 |
DFT study on the effects of β-cyclodextrin in synthesis of 2-phenylbenzimidazole via benzaldehyde and o-phenylenediamine
|
Cheng, Yamei
|
|
2016
|
22 |
12 |
p. 1-8
|
artikel
|
| 10 |
Diffusional behavior and guest conformational analysis of hexadecane-1,16-diol and hexadecane in urea crystal model via molecular dynamics simulation approach
|
Mustafa, Siti Fatimah Zaharah
|
|
2016
|
22 |
12 |
p. 1-9
|
artikel
|
| 11 |
Endohedral metalloborofullerenes M@B44 (M = Ca, Sr, Ba): a computational investigation
|
Yang, Le
|
|
2016
|
22 |
12 |
p. 1-9
|
artikel
|
| 12 |
Molecular dynamics simulations of the orientation properties of cytochrome c on the surface of single-walled carbon nanotubes
|
Zhang, Bing
|
|
2016
|
22 |
12 |
p. 1-10
|
artikel
|
| 13 |
Molecular high-order harmonic spectra and its application to the generation of the isolated attosecond pulse
|
Feng, Li-Qiang
|
|
2016
|
22 |
12 |
p. 1-10
|
artikel
|
| 14 |
Reduced density gradient as a novel approach for estimating QSAR descriptors, and its application to 1, 4-dihydropyridine derivatives with potential antihypertensive effects
|
Jardínez, Christiaan
|
|
2016
|
22 |
12 |
p. 1-13
|
artikel
|
| 15 |
Rotovibrational states of the water molecule on the sun
|
Leite, Bruno S.
|
|
2016
|
22 |
12 |
p. 1-7
|
artikel
|
| 16 |
Structure and functional dynamics characterization of the ion channel of the human respiratory syncytial virus (hRSV) small hydrophobic protein (SH) transmembrane domain by combining molecular dynamics with excited normal modes
|
Araujo, Gabriela C.
|
|
2016
|
22 |
12 |
p. 1-8
|
artikel
|
| 17 |
The protonated 2-halogenated imidazolium cation as the noncovalent interaction donor: the σ-hole and π-hole interactions
|
Wang, Jingjing
|
|
2016
|
22 |
12 |
p. 1-10
|
artikel
|
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