| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A study on the aromaticity and main conjugation pathways of triphyrin(2.1.1) and its heteroanalogues
|
Gu, Xingjia
|
|
|
1213 |
C |
p.
|
artikel
|
| 2 |
Betulinic acid and 3-o-acetyl-betulinic acid interactions with external and internal surface of boron-nitride nanotubes: A DFT and MD investigation
|
Poorsargol, Mahdiye
|
|
|
1213 |
C |
p.
|
artikel
|
| 3 |
Bridging H2O and H2S homomeric clusters via H2O-H2S mixed clusters: Impact of the changing ratio of H2O and H2S moieties
|
Monu,
|
|
|
1213 |
C |
p.
|
artikel
|
| 4 |
Chiral separation study of atenolol and carvedilol β-blocker drugs by DFT calculations
|
Maia, Pollyanna P.
|
|
|
1213 |
C |
p.
|
artikel
|
| 5 |
Choice of functional for iron porphyrin density functional theory studies: Geometry, spin-state, and binding energy analysis
|
Ovalle, Sebastian
|
|
|
1213 |
C |
p.
|
artikel
|
| 6 |
2D boron nitride material as a sensor for H2SiCl2
|
Doust Mohammadi, Mohsen
|
|
|
1213 |
C |
p.
|
artikel
|
| 7 |
Editorial Board
|
|
|
|
1213 |
C |
p.
|
artikel
|
| 8 |
Origin of the unexpected attractive interactions between positive σ-holes and positive π-lumps
|
Zhang, Yu
|
|
|
1213 |
C |
p.
|
artikel
|
| 9 |
Photosubstitution reaction of a bidentate ligand in a Ru(II) complex in aqueous solution
|
Kayanuma, Megumi
|
|
|
1213 |
C |
p.
|
artikel
|
| 10 |
Predicting the modulation of UV–vis absorption and emission of mono-substituted pyrido[2,3,4-kl]acridines by electronic density variations analysis
|
Tiano, Martin
|
|
|
1213 |
C |
p.
|
artikel
|
| 11 |
Pyrolysis mechanism of tetrahydrotricyclopentadiene by ReaxFF reactive molecular dynamics simulations
|
Liu, Yalan
|
|
|
1213 |
C |
p.
|
artikel
|
| 12 |
Rate constant and mechanism of the OH-initiated degradation of 3-penten-2-one in the atmosphere
|
Du, Benni
|
|
|
1213 |
C |
p.
|
artikel
|
| 13 |
Strategies toward the end-group modifications of indacenodithiophene based non-fullerene small molecule acceptor to improve the efficiency of organic solar cells; a DFT study
|
Rani, Mafia
|
|
|
1213 |
C |
p.
|
artikel
|
| 14 |
Structural and spectroscopic study of neutral dioxides MO2 (M = B, Al, Ga, In, Tl)
|
Terzi, Neïla
|
|
|
1213 |
C |
p.
|
artikel
|
| 15 |
The catalytic mechanism of hydroformylation of 1-butene on rhodium-coordinated organic linkers in MOFs: A computational study
|
Chen, Yifei
|
|
|
1213 |
C |
p.
|
artikel
|
| 16 |
Theoretical discussion on the Hydrogen Bond Interactions between Acrylic Acid dimer and dibutyl ether Monomer
|
Naganandhini, S.P.
|
|
|
1213 |
C |
p.
|
artikel
|
| 17 |
Theoretical study of transition metal doped α-borophene nanosheet as promising electrocatalyst for electrochemical reduction of N2
|
Li, Chenyin
|
|
|
1213 |
C |
p.
|
artikel
|
| 18 |
The small gas activities on different number of nitrogen atom doping to cobalt embedded graphene
|
Kucuk, H.
|
|
|
1213 |
C |
p.
|
artikel
|
| 19 |
Two-dimension black arsenic-phosphorus as a promising NO sensor: A DFT study
|
Wang, Tengfei
|
|
|
1213 |
C |
p.
|
artikel
|
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