| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A Comparative analysis of the physical properties of predicted MAX phases V2SnN and V2SnB with the synthesized V2SnC: Insights from DFT calculations
|
Baraka, O.
|
|
|
1242 |
C |
p.
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artikel
|
| 2 |
A comprehensive molecular description of sertraline hydrochloride: From solid state to electronic structure
|
Morais, A.C.B.
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1242 |
C |
p.
|
artikel
|
| 3 |
Carborazine doped nanographene (CBNG) sheet as a promising NO2 gas sensor: A theoretician’s approach
|
Ghosh, Subhadip
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|
1242 |
C |
p.
|
artikel
|
| 4 |
Catalytic pyrolysis mechanism of tetrabromobisphenol A by calcium oxide: A density functional theory study
|
Ou, Jiankai
|
|
|
1242 |
C |
p.
|
artikel
|
| 5 |
Cation–anion chalcogen bonds in ion pairs: A combined crystallographic survey and computational investigation
|
Liu, Hui
|
|
|
1242 |
C |
p.
|
artikel
|
| 6 |
Comparative analysis of red and blue-shifting hydrogen bonds in 1:1 haloform complexes
|
Baburao, Giridhar
|
|
|
1242 |
C |
p.
|
artikel
|
| 7 |
Comparing the linear and non-linear optical properties of keto-enol forms of N-alkyl, N-aryl, and O-alkyl substituted 2-Hydroxybenzophenone
|
Khan, Zeba
|
|
|
1242 |
C |
p.
|
artikel
|
| 8 |
Computational screening and investigation of ligand effect on TM single atom catalyst for hydrogen evolution reaction
|
Hemavathi, N.J.
|
|
|
1242 |
C |
p.
|
artikel
|
| 9 |
Continuous approximation for linear combination coefficients: Exploring a neglected concept
|
de Carvalho, Pedro Oliveira Mariz
|
|
|
1242 |
C |
p.
|
artikel
|
| 10 |
Corrigendum to “A novel interpretation of min-max theorem and principle in relativistic quantum chemistry” [Comput. Theoret. Chem. 1198 (2021) 113167]
|
Datta, Sambhu N.
|
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|
1242 |
C |
p.
|
artikel
|
| 11 |
Designing and investigating electronic states of porphyrin Schiff bases nanoflakes, cathode materials for K+ - batteries
|
Dayan, Fazal
|
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|
1242 |
C |
p.
|
artikel
|
| 12 |
Dimerization equilibrium of group 13 precursors for vapor deposition of thin films
|
Kim, Miso
|
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|
1242 |
C |
p.
|
artikel
|
| 13 |
Editorial Board
|
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|
1242 |
C |
p.
|
artikel
|
| 14 |
Effect of doping with M (M=Al, Pd, Ti, Ge) on the electronic structure and hydrogen diffusion behavior of amorphous silicon
|
Bian, Zongkun
|
|
|
1242 |
C |
p.
|
artikel
|
| 15 |
Enhanced chemical activity and gas sensing performance of silicene nanosheets by noble metal (Au, Ag) decoration: A DFT study
|
Azizi, Bayan
|
|
|
1242 |
C |
p.
|
artikel
|
| 16 |
Enhanced performance of a promising Au/TMDC heterostructure composed of MoTe2 nanosheets decorated with Au5 clusters: A DFT study
|
Vessally, Esmail
|
|
|
1242 |
C |
p.
|
artikel
|
| 17 |
Exploring the covalent inhibition mechanisms of inhibitors with two different warheads acting on SARS-CoV-2 Mpro by QM/MM simulations
|
Yang, Xiaoyue
|
|
|
1242 |
C |
p.
|
artikel
|
| 18 |
First-principle’s calculations to investigate structural, electronic, mechanical, optical, and thermoelectric properties of halide double perovskites K2InScX6 (X = Cl, Br, and I) for thermoelectric and optoelectronic applications
|
Shakil, M.
|
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|
1242 |
C |
p.
|
artikel
|
| 19 |
First-principles density functional study of iodine molecule adsorption on stable CuS surfaces
|
You, Wanjiang
|
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|
1242 |
C |
p.
|
artikel
|
| 20 |
First-principles study of aromatic amino acid encapsulation in single-walled BN and AlN nanotubes
|
Amin, Muzzakkir
|
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|
1242 |
C |
p.
|
artikel
|
| 21 |
First-principles study of sodium adsorption and diffusion over substitutionally doped phosphorene
|
Upadhyay, Sneha
|
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|
1242 |
C |
p.
|
artikel
|
| 22 |
Geometrical features and chemical adsorptions of (Ag3Sn)n clusters
|
Liu, Qiman
|
|
|
1242 |
C |
p.
|
artikel
|
| 23 |
Halogen substitution effects in Chlorostannate(II) hybrid material: Insights from DFT study on 2(C4H4FN3O)·SnX6·2(H2O), (X = F, Cl, Br, I)
|
Bechaieb, Rim
|
|
|
1242 |
C |
p.
|
artikel
|
| 24 |
How to get rid of imaginary frequencies within ONIOM geometry optimizations: A DFT study on the effect of basis set and link atom distances in Cu-ZSM-5
|
De Rosa, Michele
|
|
|
1242 |
C |
p.
|
artikel
|
| 25 |
Influence of 2,1,3-pyrazinochalcogenadiazoles structure on their dimerization via chalcogen bonding (chalcogen = S, Se, Te)
|
Wei, Qiaoyu
|
|
|
1242 |
C |
p.
|
artikel
|
| 26 |
Model study on potential removal of toxic Se(VI) by organically modified montmorillonite
|
Škorňa, Peter
|
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|
1242 |
C |
p.
|
artikel
|
| 27 |
Molecular design of furanoacene-based singlet fission sensitizers combining diradical character and cross-substitution
|
shen, Li
|
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|
1242 |
C |
p.
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artikel
|
| 28 |
Molecular electronic structure calculation via a quantum computer
|
Naeij, Hamid Reza
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1242 |
C |
p.
|
artikel
|
| 29 |
Novel topological reverse indices and entropies of armchair versus zigzag polyhex carbon nanotubes with spectroscopic applications
|
Itagi Huilgol, Medha
|
|
|
1242 |
C |
p.
|
artikel
|
| 30 |
Research on N, Ne, and P adsorption on boron-germanene nanoribbons for nano sensor applications
|
Ngoc, Hoang Van
|
|
|
1242 |
C |
p.
|
artikel
|
| 31 |
Stimulating band gap reduction of AZnF3 (A = Ga, In) perovskites under external pressure for improving optoelectronic performance
|
Saiduzzaman, Md
|
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|
1242 |
C |
p.
|
artikel
|
| 32 |
The limits of copper oxidation states from density functional theory computations: Fluoro-copper complexes, [CuF n ] x , where n = 1 through 6 and x = 3+ through 5−
|
Hobbs, Hanna D.
|
|
|
1242 |
C |
p.
|
artikel
|
| 33 |
The non-covalent interaction between C3N and H2
|
Yin, Yue-hong
|
|
|
1242 |
C |
p.
|
artikel
|
| 34 |
Theoretical and modeling studies on the kinetics of diethylamine dehydrogenation and subsequent isomerization and decomposition reactions
|
Yi, Jing
|
|
|
1242 |
C |
p.
|
artikel
|
| 35 |
The role of carbon doped and non-noble metal decorated p-BN2 for the adsorption of H2S and SO2 gases
|
Jedidi, Abdesslem
|
|
|
1242 |
C |
p.
|
artikel
|
| 36 |
The Structural, Elastic, and thermodynamic properties of Sr2P7Br Double Zintl salt with heptaphosphanortricyclane configuration
|
Radjai, Missoum
|
|
|
1242 |
C |
p.
|
artikel
|
| 37 |
The structural, elastic, optoelectronic properties and hydrogen storage capability of lead-free hydrides XZrH3 (X: Mg/Ca/Sr/Ba) for hydrogen storage application: A DFT study
|
Kashif Masood, M.
|
|
|
1242 |
C |
p.
|
artikel
|
| 38 |
Unveiling the mechanism of reverse saturable absorption in zinc tetrapyridyl porphyrins
|
Sun, Xianghao
|
|
|
1242 |
C |
p.
|
artikel
|
| 39 |
Yttrium-encapsulated fullerene (Y@C80) mono-doping with As, Bi, Sb, and P for the enhanced sensing of methylmalonic acid (MMA) as a biomarker for vitamin B12 deficiency: A DFT study
|
Ekpong, Bassey O.
|
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|
1242 |
C |
p.
|
artikel
|
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