| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio investigation of structure, spectrum, aromaticity and electronic properties of C10 carbon cluster
|
Wang, Zhao-Qi
|
|
2017
|
1118 |
C |
p. 94-106
13 p.
|
artikel
|
| 2 |
A computational mechanistic study on the chemo-, regio- and stereoselectivity of cycloaddition reactions leading to γ-dihydropyran and tetrahydrocarbazol compounds
|
Haghdadi, Mina
|
|
2017
|
1118 |
C |
p. 153-165
13 p.
|
artikel
|
| 3 |
A computational study on the reaction mechanism and energetics of alkyne hydroselenation reactions
|
Jayasree, Elambalassery G.
|
|
2017
|
1118 |
C |
p. 166-174
9 p.
|
artikel
|
| 4 |
A DFT study on the structure and property of novel nitroimidazole derivatives as high energy density materials
|
Lian, Peng
|
|
2017
|
1118 |
C |
p. 39-44
6 p.
|
artikel
|
| 5 |
Adsorption patterns of aromatic amino acids on monolayer MoS2 and Au-modified MoS2 surfaces: A first-principles study
|
Song, Jian
|
|
2017
|
1118 |
C |
p. 115-122
8 p.
|
artikel
|
| 6 |
A simple and efficient protocol for screening boron-dipyrromethene dyes using TD-DFT and an examination of the aryl-meso position
|
Rose, Anthony
|
|
2017
|
1118 |
C |
p. 107-114
8 p.
|
artikel
|
| 7 |
CF bond breaking by bare actinide monocations in the gas phase: a relativistic DFT study
|
Kias, Farida
|
|
2017
|
1118 |
C |
p. 133-143
11 p.
|
artikel
|
| 8 |
Editorial Board
|
|
|
2017
|
1118 |
C |
p. IFC-
1 p.
|
artikel
|
| 9 |
Mechanisms of Csp3-H functionalization of ethyl 2-(methyl(p-tolyl)amino)acetate: A theoretical investigation
|
Zhou, Da-Gang
|
|
2017
|
1118 |
C |
p. 144-152
9 p.
|
artikel
|
| 10 |
On the electronic structures and multiple aromaticity in the Ir3N3 2+/0/2− clusters and the Ir3N3M−/0 or Ir3N3M2 complexes with group IA/IIA metals
|
Jin, Qiao
|
|
2017
|
1118 |
C |
p. 75-80
6 p.
|
artikel
|
| 11 |
Ph(R)IF⋯HF (R=Me, Et, iPr, tBu) interaction: A strong hydrogen bond between hypervalent iodine compounds and HF
|
Fan, Guilan
|
|
2017
|
1118 |
C |
p. 45-52
8 p.
|
artikel
|
| 12 |
Structure, spectra, and photoinduced electron-redistribution properties of TiO2/organic copolymers with gold nanoparticles. A DFT study
|
Loginova, A.S.
|
|
2017
|
1118 |
C |
p. 1-15
15 p.
|
artikel
|
| 13 |
The effects of structural properties on the methylglyoxal scavenging mechanism of flavonoid aglycones: A quantum mechanical study
|
Rezazadeh, Shiva
|
|
2017
|
1118 |
C |
p. 26-38
13 p.
|
artikel
|
| 14 |
The extent of charge transfer: A qualitative computational study on electronic transitions of unsymmetrical squarylium dyes
|
Krishna Chaitanya, G.
|
|
2017
|
1118 |
C |
p. 123-132
10 p.
|
artikel
|
| 15 |
Theoretical assessment of TD-DFT applied to a ferrocene-based complex
|
Yáñez-S, Mauricio
|
|
2017
|
1118 |
C |
p. 65-74
10 p.
|
artikel
|
| 16 |
Theoretical possibility of the chiral recognition of amino acids by a peptide nanoring
|
Takeuchi, Jo
|
|
2017
|
1118 |
C |
p. 53-64
12 p.
|
artikel
|
| 17 |
Theoretical study of the structure and thermochemical proprieties of adducts of the gas phase reaction of NH2CO with HCO possibly formed under atmospheric conditions on the prebiotic Earth
|
Poskrebyshev, Gregory A.
|
|
2017
|
1118 |
C |
p. 81-93
13 p.
|
artikel
|
| 18 |
Thermodynamic study on the mechanism of carbonic anhydrase XII inhibition with glycosyl coumarin as non-zinc mediated inhibitors: A quantum mechanical investigation
|
Ghiasi, Mina
|
|
2017
|
1118 |
C |
p. 16-25
10 p.
|
artikel
|
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