| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab-initio study of the optical properties of 2D Yn+1Cn (n = 1, 2, and 3) MXenes and bulk of YC
|
Aliakbari, Amir
|
|
|
1222 |
C |
p.
|
artikel
|
| 2 |
A comparative ab initio study of acetylene activation over Au9 cluster and Au9 supported over ZnO monolayer
|
Gautam, Seema
|
|
|
1222 |
C |
p.
|
artikel
|
| 3 |
A computational study on the potential application of metal-doped AlN nanotubes for chloroform detection
|
Kadhim, Mustafa M.
|
|
|
1222 |
C |
p.
|
artikel
|
| 4 |
Adsorption of juglone on pure and boron-doped C24 fullerene-like nano-cage: A density functional theory investigation
|
Zoua, Vincent de Paul
|
|
|
1222 |
C |
p.
|
artikel
|
| 5 |
Carboxyl substituted Bambus[6]uril as a novel macrocyclic receptor for cyanide anion: A DFT study
|
Butt, Muhammad Hamid
|
|
|
1222 |
C |
p.
|
artikel
|
| 6 |
Chemical sensing ability of aminated graphdiyne (GDY-NH2) toward highly toxic organic volatile pollutants
|
Allangawi, Abdulrahman
|
|
|
1222 |
C |
p.
|
artikel
|
| 7 |
DFT analysis on the reaction mechanism of Diels-Alder reaction between 2,4-hexane-1-ol and maleic anhydride
|
Jaleel, Hassan
|
|
|
1222 |
C |
p.
|
artikel
|
| 8 |
Editorial Board
|
|
|
|
1222 |
C |
p.
|
artikel
|
| 9 |
Electronic structure of PH2 − containing complexes as photoelectron spectroscopy candidates
|
Watson, Peter D.
|
|
|
1222 |
C |
p.
|
artikel
|
| 10 |
Electrostatic interactions, binding energies and structures of the B e + 2 · H 2 1 - 4 complexes
|
Dawoud, Jamal N.
|
|
|
1222 |
C |
p.
|
artikel
|
| 11 |
Electrostatic multipole contributions to the binding energy of electrons
|
Alhaidari, A.D.
|
|
|
1222 |
C |
p.
|
artikel
|
| 12 |
Intermolecular potential energy surfaces of N e H 3 + and A r H 3 + systems using ab initio methods
|
Jani pour, Habib
|
|
|
1222 |
C |
p.
|
artikel
|
| 13 |
Investigation of the effects of N-Acetylglucosamine on the stability of the spike protein in SARS-CoV-2 by molecular dynamics simulations
|
Deniz Tekin, E.
|
|
|
1222 |
C |
p.
|
artikel
|
| 14 |
Kinetics of the reaction CH2CO + O (3P): Are the CH2 and CO2 the most favorable products?
|
Lima Junior, Adalberto Santana
|
|
|
1222 |
C |
p.
|
artikel
|
| 15 |
Modelling of the torsional IR spectra of the HSSSH, DSSSH, and DSSSD molecules
|
Pitsevich, G.A.
|
|
|
1222 |
C |
p.
|
artikel
|
| 16 |
Newly designed photocatalyst of Fe4 single clusters on g-C6N6 for nitrogen reduction reaction
|
Wang, Min
|
|
|
1222 |
C |
p.
|
artikel
|
| 17 |
Quantum control of optoelectronic and thermodynamic properties of dopamine molecule in external electric field : A DFT and TD-DFT study
|
Chanana, Garima
|
|
|
1222 |
C |
p.
|
artikel
|
| 18 |
Reactions of 3d transition metal hydride cations with CO2
|
Kong, Xiangtao
|
|
|
1222 |
C |
p.
|
artikel
|
| 19 |
Substitution effects on the mechanism of Light-Induced 2,5-Diaryltetrazole-Naphthoquinone 1,3-Dipolar Cycloaddition: A theoretical study
|
Liu, Shuai
|
|
|
1222 |
C |
p.
|
artikel
|
| 20 |
Superbasicity of imines with bicyclo[5.1.0]octa-1,3,5,7-tetraene scaffold due to electron delocalization in the conjugated acids
|
Valadbeigi, Younes
|
|
|
1222 |
C |
p.
|
artikel
|
| 21 |
The disposition of bridge hydrogen bond in the homopolar-diborane and its derivatives
|
Yadav, Sarita
|
|
|
1222 |
C |
p.
|
artikel
|
| 22 |
The importance of electron correlations on vibrational anharmonicities and potential energy surfaces
|
Fayaz, Amir
|
|
|
1222 |
C |
p.
|
artikel
|
| 23 |
Theoretical exploration of new particle formation from glycol aldehyde in the atmosphere – A temperature-dependent study
|
Shashikala, K.
|
|
|
1222 |
C |
p.
|
artikel
|
| 24 |
Theoretical study of the degradation mechanisms of substituted imidazolium cations
|
Xiang, Tiancheng
|
|
|
1222 |
C |
p.
|
artikel
|
| 25 |
The potential of pure and atom-decorated AlP nano-sheet as a drug delivery system for procarbazine: A DFT approach
|
Kadhim, Mustafa M.
|
|
|
1222 |
C |
p.
|
artikel
|
| 26 |
Topological aspects of metal–organic frameworks: Zinc silicate and oxide networks
|
Sattar, Aqsa
|
|
|
1222 |
C |
p.
|
artikel
|
| 27 |
Utilizing Circumcoronene and BN Circumcoronene for the delivery and adsorption of the anticancer drug floxuridine
|
Khudhair, Alaa M.
|
|
|
1222 |
C |
p.
|
artikel
|
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