nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
1 |
Ab initio investigation of structure, stability, polarizability, and electronic structure of Ga4As4 cluster
|
Tang, Mei |
|
2016 |
1084 |
C |
p. 109-118 10 p. |
artikel |
2 |
A comparative theoretical study of methane adsorption on the nitrogen, boron and lithium doped graphene sheets including density functional dispersion correction
|
Hassani, Atieh |
|
2016 |
1084 |
C |
p. 43-50 8 p. |
artikel |
3 |
A computational study of beryllium-bonded H2Be⋯FNgH/FKrCl (Ng=Ar, Kr) dyads and their intermolecular interactions with the model nucleophiles F−, NH3 and NCH
|
McDowell, Sean A.C. |
|
2016 |
1084 |
C |
p. 150-156 7 p. |
artikel |
4 |
A density functional theory study of electronic properties of substitutional alloying of monolayer MoS2 and CeS2 surface models
|
Majid, Abdul |
|
2016 |
1084 |
C |
p. 98-102 5 p. |
artikel |
5 |
A DFT approach for simple and solvent assisted-proton movement: Biurea as a case of study
|
Hajipour, Abdol Reza |
|
2016 |
1084 |
C |
p. 67-74 8 p. |
artikel |
6 |
Adsorption of TCNQ and F4-TCNQ molecules on hydrogen-terminated Si(111) surface: van der Waals interactions included DFT study of the molecular orientations
|
Shanigaram, Balaiah |
|
2016 |
1084 |
C |
p. 179-187 9 p. |
artikel |
7 |
Assessment of different basis sets and DFT functionals for the calculation of structural parameters, vibrational modes and ligand binding energies of Zr4O2(carboxylate)12 clusters
|
Kreutzer, Johannes |
|
2016 |
1084 |
C |
p. 162-168 7 p. |
artikel |
8 |
Astro-organometallics of Fe, Co, Ni: Stability, IR fingerprints and possible locations
|
Fioroni, Marco |
|
2016 |
1084 |
C |
p. 196-212 17 p. |
artikel |
9 |
Atomic carbon growth on yttrium clusters: Relativistic density functional theory investigations
|
Jia, Hui-Lin |
|
2016 |
1084 |
C |
p. 59-66 8 p. |
artikel |
10 |
Chemoselective intermolecular hydrogen bonding in peptides: An electronic and topological study on the H-bonding selectivities in peptidomimetic HCV protease inhibitor telaprevir
|
Tanoury, Gerald J. |
|
2016 |
1084 |
C |
p. 140-149 10 p. |
artikel |
11 |
Editorial Board
|
|
|
2016 |
1084 |
C |
p. IFC- 1 p. |
artikel |
12 |
Effect of hydrogen bonding on the spectroscopic properties of molecular complexes with aromatic rings as acceptors
|
Zhao, Hailiang |
|
2016 |
1084 |
C |
p. 126-132 7 p. |
artikel |
13 |
Effects of spin–orbit coupling on the electronic states and spectroscopic properties of tellurium monoxide molecule – A theoretical study
|
Chattopadhyaya, Surya |
|
2016 |
1084 |
C |
p. 75-87 13 p. |
artikel |
14 |
Expensive tripodal rotation in η6-chromium tricarbonyl complexes of phosphabenzenes-Insights from DFT study
|
Kalpana, A. |
|
2016 |
1084 |
C |
p. 103-108 6 p. |
artikel |
15 |
First principles investigation on the electronic, magnetic and optical properties of Bi0.8M0.2Fe0.9Co0.1O3 (M=La, Gd, Er, Lu)
|
Gao , Ning |
|
2016 |
1084 |
C |
p. 36-42 7 p. |
artikel |
16 |
Geometry and electronic structure of ultrafine/nanoparticle chromium clusters (Cr n , n =2–5) and their interaction with oxygen (triplet) and ethylene molecules: A DFT–NBO study
|
Pakiari, Ali H. |
|
2016 |
1084 |
C |
p. 169-178 10 p. |
artikel |
17 |
How will the benzyne group –C6H4 affect the structure, electronic and optical properties of M3N@C80 (M=Sc, Y)?
|
Li, Shengbin |
|
2016 |
1084 |
C |
p. 17-24 8 p. |
artikel |
18 |
Isotopic effect on the dynamics of the H/D+LiH/LiD reactions
|
He, Xiaohu |
|
2016 |
1084 |
C |
p. 188-195 8 p. |
artikel |
19 |
Mechanistic study of the aquation of nutritional supplement chromium chloride and other chromium(III) dihalides
|
Uddin, Kabir M. |
|
2016 |
1084 |
C |
p. 88-97 10 p. |
artikel |
20 |
Møller–Plesset 2 and density functional theory studies of the interaction between aromatic compounds and Zn-porphyrins
|
Añez, Rafael |
|
2016 |
1084 |
C |
p. 133-139 7 p. |
artikel |
21 |
Pseudospectral method of solution of the Schrödinger equation with non classical polynomials; the Morse and Pöschl–Teller (SUSY) potentials
|
Shizgal, Bernie D. |
|
2016 |
1084 |
C |
p. 51-58 8 p. |
artikel |
22 |
Role of relativity in energy pattern of low-lying terms of Fe, Ru and Os
|
Demovič, Lukáš |
|
2016 |
1084 |
C |
p. 157-161 5 p. |
artikel |
23 |
Structure of water adsorbed in slit-shaped pores of silver iodide crystal
|
Shevkunov, S.V. |
|
2016 |
1084 |
C |
p. 1-16 16 p. |
artikel |
24 |
The impact of increasing number of nitrogens and their sequences on the aromaticity of azacarbazole derivatives: A theoretical study
|
Hamadi, Hosein |
|
2016 |
1084 |
C |
p. 119-125 7 p. |
artikel |
25 |
The mechanisms for triple gold(I)-catalyzed (4+1) cycloaddition of methylenecyclopropane with 7-naphthyl-1,3,5-cycloheptatriene: Insight into from density functional calculations
|
Song, Zhijun |
|
2016 |
1084 |
C |
p. 25-35 11 p. |
artikel |