| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
A DFT study on direct hydrogenation of amide catalyzed by a PNN Ru(II) pincer complex
|
Zhang, Honghong
|
|
2015
|
1066 |
C |
p. 1-6
6 p.
|
article
|
| 2 |
Adsorption sensitivity of nanocrystalline B-substituted H-ZSM-5 and alkali metal-exchanged M-ZSM-5 zeolites towards parent nitrosamine: A B97D study
|
Roohi, Hossein
|
|
2015
|
1066 |
C |
p. 76-87
12 p.
|
article
|
| 3 |
Alkylation of potassium ethyl acetoacetate: HSAB versus Marcus theory
|
Marković, S.
|
|
2015
|
1066 |
C |
p. 14-19
6 p.
|
article
|
| 4 |
Antiradical potential of phenolic compounds fingerprints of propolis extracts: DFT approach
|
Vargas-Sánchez, R.D.
|
|
2015
|
1066 |
C |
p. 7-13
7 p.
|
article
|
| 5 |
Computational studies on hypervalent iodonium(III) compounds as activated precursors for 18F radiofluorination of electron-rich arenes
|
Hill, David E.
|
|
2015
|
1066 |
C |
p. 34-46
13 p.
|
article
|
| 6 |
Cooperative effects and energy barriers to bromonium ion transfer in cyclic (BrX) n halogen-bonded clusters (X=F, OH, or NH2; n =3–5): An ab initio study
|
Parra, Ruben D.
|
|
2015
|
1066 |
C |
p. 47-54
8 p.
|
article
|
| 7 |
Editorial Board
|
|
|
2015
|
1066 |
C |
p. IFC-
1 p.
|
article
|
| 8 |
First-principles study of NO oxidation on Pt/CaTiO3 interface
|
Li, Huailong
|
|
2015
|
1066 |
C |
p. 88-93
6 p.
|
article
|
| 9 |
Heterocyclic azo dyes for dye sensitized solar cells: A quantum chemical study
|
Mahmood, Asif
|
|
2015
|
1066 |
C |
p. 94-99
6 p.
|
article
|
| 10 |
IQA-embedded fragment attributed molecular system energy change in exploring intramolecular interactions
|
Cukrowski, Ignacy
|
|
2015
|
1066 |
C |
p. 62-75
14 p.
|
article
|
| 11 |
Molecular dynamics simulation of a cucurbituril based molecular switch triggered by pH changes
|
Malhis, Lama D.
|
|
2015
|
1066 |
C |
p. 104-112
9 p.
|
article
|
| 12 |
Reactivity, aromaticity and absorption spectra of pillar[5]arene conformers: A DFT study
|
Bhattacharyya, Pradip Kr.
|
|
2015
|
1066 |
C |
p. 20-27
8 p.
|
article
|
| 13 |
Structural, electronic, and magnetic properties of Ag n Co (n =1–9) clusters: A first-principles study
|
Rodríguez-Kessler, P.L.
|
|
2015
|
1066 |
C |
p. 55-61
7 p.
|
article
|
| 14 |
Theoretical insight into azobis-(benzo-18-crown-6) ether combined with the alkaline earth metal cations
|
Pang, Juan
|
|
2015
|
1066 |
C |
p. 28-33
6 p.
|
article
|
| 15 |
Topological characteristics of electron density and magnetic anisotropy in MgB2
|
Kozlova, S.G.
|
|
2015
|
1066 |
C |
p. 100-103
4 p.
|
article
|
Journal description