| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A computational study of TyrGly hydration
|
Hameed, Rabia
|
|
|
1190 |
C |
p.
|
artikel
|
| 2 |
A DFT study of the selective adsorption of XO2 (X = C, S or N) on Ta-doped graphene
|
Wang, Na
|
|
|
1190 |
C |
p.
|
artikel
|
| 3 |
Application of Hammett equation to hydrogen bond interactions of benzoic acid in chloroform/water system and explanation for non-linear Hammett relation to partition coefficients for the same system
|
Rachuru, Sanjeev
|
|
|
1190 |
C |
p.
|
artikel
|
| 4 |
Bilayer MSe2 and MS2 (M = Mo, W) as a novel drug delivery system for β-lapachone anticancer drug: Quantum chemical study
|
Mohammed, Mohammed H.
|
|
|
1190 |
C |
p.
|
artikel
|
| 5 |
Calculation of the rate constants for hydrogen abstraction reactions by Hydroperoxyl radical from Methanol, and the investigation of stability of CH3OH.HO2 complex
|
Seif, Ahmad
|
|
|
1190 |
C |
p.
|
artikel
|
| 6 |
Computational investigation of flavonol-based GLP-1R agonists using DFT calculations and molecular docking
|
Zhang, Min
|
|
|
1190 |
C |
p.
|
artikel
|
| 7 |
Computational studies of acidities of some hydroxycoumarins
|
Ghiami-Shomami, Ali
|
|
|
1190 |
C |
p.
|
artikel
|
| 8 |
Editorial Board
|
|
|
|
1190 |
C |
p.
|
artikel
|
| 9 |
Ground and excited state geometrical and optical properties of Au n (n = 2–13) nanoclusters: A first-principles study
|
Xu, Shaosheng
|
|
|
1190 |
C |
p.
|
artikel
|
| 10 |
Insight into semiquantum torsional dynamics of triple well potential for real system of n-butane molecules
|
Lekeufack, Olivier Tiokeng
|
|
|
1190 |
C |
p.
|
artikel
|
| 11 |
Insights on the mechanism, reactivity and selectivity of fructose and tagatose dehydration into 5-hydroxymethylfurfural: A DFT study
|
Meneses-Olmedo, Lorena Maribel
|
|
|
1190 |
C |
p.
|
artikel
|
| 12 |
Investigation into molecular properties of pristine corannulene and its analogs with B/N-doping at hub location
|
Biglari, Zeinab
|
|
|
1190 |
C |
p.
|
artikel
|
| 13 |
Investigation the application of pristine graphdiyne (GDY) and boron-doped graphdiyne (BGDY) as an electronic sensor for detection of anticancer drug
|
Xu, Peilong
|
|
|
1190 |
C |
p.
|
artikel
|
| 14 |
Novel ε-arsenene nanosheets for sensing toxic malathion and parathion – A first-principles approach
|
Bhuvaneswari, R.
|
|
|
1190 |
C |
p.
|
artikel
|
| 15 |
Novel azaborastannylenes by DFT
|
Abedini, Nastaran
|
|
|
1190 |
C |
p.
|
artikel
|
| 16 |
Origin of diastereoselectivity and catalytic efficiency on Isothiourea-mediated cyclization of carboxylic acid with alkenyl ketone
|
Zhang, Min
|
|
|
1190 |
C |
p.
|
artikel
|
| 17 |
Probing the vibrational dynamics of amide bands of N-methylformamide, N, N-dimethylacetamide, and N-methylacetamide in water
|
Biswas, Sohag
|
|
|
1190 |
C |
p.
|
artikel
|
| 18 |
Reaction mechanisms and topological analyses for the CH activation of ethylene by uranium atom using density functional theory
|
Shi, Ling
|
|
|
1190 |
C |
p.
|
artikel
|
| 19 |
Structural and energetic properties of P3HT and PCBM layers on the Ag(111) surface
|
Trapalis, Ch.
|
|
|
1190 |
C |
p.
|
artikel
|
| 20 |
Theoretical investigation of the interaction of gas molecules with Pt-adsorbed arsenene monolayers
|
Liu, Jing Yi
|
|
|
1190 |
C |
p.
|
artikel
|
| 21 |
Theoretical investigation on the mechanism of rhodium-catalyzed C-H dienylation of acetanilide with aryl allene
|
Ma, Xiaoying
|
|
|
1190 |
C |
p.
|
artikel
|
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