| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A density functional theory study of structural, electronic and magnetic properties of small PdnAg (n = 1–8) clusters
|
Al-Odail, Faisal
|
|
2018
|
1125 |
C |
p. 103-111
|
artikel
|
| 2 |
A Theoretical study on the degradation of 2-mercaptobenzothiazole and 2-mercaptobenzimidazole by OH in vacuo and aqueous media
|
Otukile, Kgalaletso P.
|
|
2018
|
1125 |
C |
p. 112-127
|
artikel
|
| 3 |
Benchmarking study on time-dependent density functional theory calculations of electronic circular dichroism for gas-phase molecules
|
Jang, Heeseon
|
|
2018
|
1125 |
C |
p. 63-68
|
artikel
|
| 4 |
Competition between one-step and two-step mechanism in polar [3 + 2] cycloadditions of (Z)-C-(3,4,5-trimethoxyphenyl)-N-methyl-nitrone with (Z)-2-EWG-1-bromo-1-nitroethenes
|
Jasiński, Radomir
|
|
2018
|
1125 |
C |
p. 77-85
|
artikel
|
| 5 |
Density functional studies on the binding of methanol and ethanol molecules to graphyne nanosheet
|
Nagarajan, V.
|
|
2018
|
1125 |
C |
p. 86-94
|
artikel
|
| 6 |
Density functional theory investigation of the interactions between the buckled stanene nanosheet and XO2 gases (X = N, S, C)
|
Abbasi, Amirali
|
|
2018
|
1125 |
C |
p. 15-28
|
artikel
|
| 7 |
Editorial Board
|
|
|
2018
|
1125 |
C |
p. ii
|
artikel
|
| 8 |
Ground state geometries, UV/vis absorption spectra and charge transfer properties of triphenylamine-thiophenes based dyes for DSSCs: A TD-DFT benchmark study
|
Fahim, Zakaria Mohyi Eddine
|
|
2018
|
1125 |
C |
p. 39-48
|
artikel
|
| 9 |
On infinitenes – Reliable calculation of λ∞ and molecular modeling of lemniscate structured carotenoids
|
Martínez, Ana
|
|
2018
|
1125 |
C |
p. 133-141
|
artikel
|
| 10 |
Planar tetracoordinate carbon CNi4H4 cluster and its nanoribbon complexes [(CNi4H2) n (C4H6) n +1] (n = 1–4) stabilized using aromatic butadiene ligands
|
Guo, Jin-Chang
|
|
2018
|
1125 |
C |
p. 95-102
|
artikel
|
| 11 |
Quantum chemical predictions of aqueous pKa values for OH groups of some α-hydroxycarboxylic acids based on ab initio and DFT calculations
|
Banerjee, Snehasis
|
|
2018
|
1125 |
C |
p. 29-38
|
artikel
|
| 12 |
Reaction mechanisms of 3-amino-4-nitro-furoxan formation by 3-amide-4-nitro-furoxan and sodium hypochlorite in water and benzene solvents
|
Peng, Yajing
|
|
2018
|
1125 |
C |
p. 69-76
|
artikel
|
| 13 |
Relativistic and nonrelativistic effective nuclear charges for atoms from 1H to 103Lr
|
Tatewaki, Hiroshi
|
|
2018
|
1125 |
C |
p. 49-53
|
artikel
|
| 14 |
Static polarizabilities and optical absorption spectra of boron clusters (n = 2–20, 38 and 40) using first principles
|
Nagare, Balasaheb J.
|
|
2018
|
1125 |
C |
p. 54-62
|
artikel
|
| 15 |
Structural and energetic quantum chemical investigations into how the bioactive thiazolidinedione and rhodanine scaffolds interact with cytosine to form part of DNA
|
Khalili, Behzad
|
|
2018
|
1125 |
C |
p. 1-14
|
artikel
|
| 16 |
Study of gas-phase reactions within the modified Marcus model. I. CH4 + CH3 → CH3 + CH4
|
Romanskii, I.A.
|
|
2018
|
1125 |
C |
p. 142-151
|
artikel
|
| 17 |
Visualizing the molecular wave function in σ-coordinated complexes
|
Healy, Eamonn F.
|
|
2018
|
1125 |
C |
p. 128-132
|
artikel
|
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