| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A DFT investigation of CO and NO adsorption on Cu5Sc and Cu6Sc+ metallic clusters
|
Pangh, Abdolhakim
|
|
|
1210 |
C |
p.
|
artikel
|
| 2 |
A DFT study of the chemical reactivity properties, spectroscopy and bioactivity scores of bioactive flavonols
|
Akintemi, Eric O.
|
|
|
1210 |
C |
p.
|
artikel
|
| 3 |
A quantum chemical investigation of the mechanisms and kinetics of the reactions between methyl radical and n/i-propanol
|
Huu Nguyen, Tho
|
|
|
1210 |
C |
p.
|
artikel
|
| 4 |
A theoretical investigation of a series of zinc ion responsive fluorescent probes based on 8-aminoquinoline
|
Huang, Shuang
|
|
|
1210 |
C |
p.
|
artikel
|
| 5 |
Editorial Board
|
|
|
|
1210 |
C |
p.
|
artikel
|
| 6 |
Effects of auxiliary electron-withdrawing moieties on the photovoltaic properties of D-π-A’-π-A phosphonic acid-based DSSCs
|
Fadili, Driss
|
|
|
1210 |
C |
p.
|
artikel
|
| 7 |
Electronic structure and bonding in N-hetero cyclic carbene stabilized naked group 16 atoms – In-plane hyperconjugation and bond polarity
|
Jose, Linta Mary
|
|
|
1210 |
C |
p.
|
artikel
|
| 8 |
Experimental and theoretical study on the effectiveness of ionic liquids as corrosion inhibitors
|
Hernández-Bravo, Raiza
|
|
|
1210 |
C |
p.
|
artikel
|
| 9 |
Identifying promising covalent organic frameworks for HCHO/O2 + N2 adsorption from indoor air pollution using high-throughput computational screening
|
Wang, Guanyu
|
|
|
1210 |
C |
p.
|
artikel
|
| 10 |
Imidazolium based superalkalis as building block for Lewis base
|
Sinha, Swapan
|
|
|
1210 |
C |
p.
|
artikel
|
| 11 |
Impact of stacking sequence on the tight-binding electronic band structures of (BeX)m/(ZnX)m, X = S, Se and Te superlattices
|
Talwar, Devki N.
|
|
|
1210 |
C |
p.
|
artikel
|
| 12 |
Influence of heteroatoms on the optoelectronic properties of triphenylamine-based dyes for DSSCs application: A computational approach
|
Kirenga, Peter
|
|
|
1210 |
C |
p.
|
artikel
|
| 13 |
Kinetic isotope effects for dissociative recombination of tritiated ketenyl ion (3HCCO+): A surface-hopping ab initio molecular dynamics study
|
Messerly, Richard A.
|
|
|
1210 |
C |
p.
|
artikel
|
| 14 |
Mechanistic details of domino [3+2] cycloaddition/[3,3] sigmatropic shift reactions of N-vinyl nitrones with isocyanates
|
Umar, Abdul Rashid
|
|
|
1210 |
C |
p.
|
artikel
|
| 15 |
NBO technique as a descriptor of aromaticity
|
Osman Abdelkarim, Osman I.
|
|
|
1210 |
C |
p.
|
artikel
|
| 16 |
Structural configuration and phase stability in the quaternary Heusler compounds CoCrYSb (Y=Sc,Ti, V)
|
Yu, Q.
|
|
|
1210 |
C |
p.
|
artikel
|
| 17 |
Theoretical comparative study on the mechanism of gas phase epoxidation of propylene about complete and defective dimer MoO x
|
Peng, Jiahui
|
|
|
1210 |
C |
p.
|
artikel
|
| 18 |
Theoretical design of nitrogen-rich cages for energetic materials
|
Zhang, Jianying
|
|
|
1210 |
C |
p.
|
artikel
|
| 19 |
Theoretical investigation of the hydrogen production by adsorption of methanol on bimetallic Pd-Ge (110) surface as future green combustible using DFT-D method: Energetic and structural aspect of interaction pathways of metal with methanol
|
Hassak, Abdellatif
|
|
|
1210 |
C |
p.
|
artikel
|
| 20 |
The refined determination of the ion pair lifetimes in ionic liquids
|
Zakiryanov, Dmitry
|
|
|
1210 |
C |
p.
|
artikel
|
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