| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A theoretical study on 1H-indole-2,3-dione complexes with lithium, sodium, and potassium cations
|
Genc, Fatma
|
|
|
30 |
4 |
|
artikel
|
| 2 |
Bending deformation modulation of the optoelectronic properties of molybdenum ditelluride doped with nonmetallic atoms X (X = B, C, N, O): a first-principles study
|
Dai, Ying
|
|
|
30 |
4 |
|
artikel
|
| 3 |
Bistriazolotriazole-tetramine: commendable energetic moiety and cation
|
Devi, Rimpi
|
|
|
30 |
4 |
|
artikel
|
| 4 |
Chemical modification and doping of poly(p-phenylenes): A theoretical study
|
Paulino, Paulo Henrique S.
|
|
|
30 |
4 |
|
artikel
|
| 5 |
Chemical reactivity of graphene doped with 3d transition metals: nothing compares to a single vacancy
|
Denis, Pablo A.
|
|
|
30 |
4 |
|
artikel
|
| 6 |
Computational insight into the crystal structures of cubane and azacubanes
|
Khakimov, D. V.
|
|
|
30 |
4 |
|
artikel
|
| 7 |
Counter-ion adsorption and electrostatic potential in sodium and choline dodecyl sulfate micelles — a molecular dynamics simulation study
|
Eliasquevici, Rafaela
|
|
|
30 |
4 |
|
artikel
|
| 8 |
Depicted simulation model for removal of second-generation antipsychotic drugs adsorbed on Zn-MOF: adsorption locator assessment
|
Issa, Ali Abdullah
|
|
|
30 |
4 |
|
artikel
|
| 9 |
Exploring Jahn-Teller distortions: a local vibrational mode perspective
|
Quintano, Mateus
|
|
|
30 |
4 |
|
artikel
|
| 10 |
First-principles study of the effect of S-atom doping on the optoelectronic properties of stanene
|
Ma, Mengting
|
|
|
30 |
4 |
|
artikel
|
| 11 |
Influence of degree of substitution on the hydroxypropyl-β-cyclodextrin complexation with rifampicin in water solution: a molecular simulation
|
Alvira, Elena
|
|
|
30 |
4 |
|
artikel
|
| 12 |
Influence of shear strain on the electronic properties of monolayers MoS2, WS2, and MoS2/WS2 vdW heterostructure
|
Sun, Yimin
|
|
|
30 |
4 |
|
artikel
|
| 13 |
In silico design of potential Mcl-1 peptide-based inhibitors
|
Faraji, Naser
|
|
|
30 |
4 |
|
artikel
|
| 14 |
Investigating the physical and optoelectronic characteristics of Co2ZrZ compounds: findings from computational analysis and thermoelectric evaluation
|
Houari, Mohammed
|
|
|
30 |
4 |
|
artikel
|
| 15 |
Mechanism of formation of p-benzylenephenol peroxide radical (p-PhC(O2•)HPhOH)
|
Poskrebyshev, Gregory A.
|
|
|
30 |
4 |
|
artikel
|
| 16 |
Modeling the alkylation of amines with alkyl bromides: explaining the low selectivity due to multiple alkylation
|
Resende, Luis F.
|
|
|
30 |
4 |
|
artikel
|
| 17 |
Nonlinear optical properties of azo sulfonamide derivatives
|
Hadji, Djebar
|
|
|
30 |
4 |
|
artikel
|
| 18 |
Probing the inhibition of MAO-B by chalcones: an integrated approach combining molecular docking, ADME analysis, MD simulation, and MM-PBSA calculations
|
Jose, Jisna
|
|
|
30 |
4 |
|
artikel
|
| 19 |
Strain-induced modification in thermal properties of monolayer 1 T-ZrS2 and ZrS2/ZrSe2 heterojunction
|
Zhao, Yanshen
|
|
|
30 |
4 |
|
artikel
|
| 20 |
The calculated electronic and optical properties of β-Ga2O3 based on the first principles
|
Wang, Yan-Ru
|
|
|
30 |
4 |
|
artikel
|
| 21 |
Theoretical exploration of the stabilities and detonation parameters of nitro-substituted 1H-benzotriazole
|
Li, Lulin
|
|
|
30 |
4 |
|
artikel
|
| 22 |
Theoretical investigation on the solid–liquid phase transition of gallium through free energy analysis
|
Debnath, Anuj
|
|
|
30 |
4 |
|
artikel
|
| 23 |
Theoretical study of the photoisomerization of 1,2-bispyrazinyl-ethylene and the halogen ion salts of 1-Pyrazinyl-2-(4’-methylpyrazinyl)ethylene
|
Adeniyi, Adebayo A.
|
|
|
30 |
4 |
|
artikel
|
| 24 |
The structural, stability, electronic, optical and thermodynamic properties of MoX2 (X= S, Se, and Te) under hydrostatic pressures: a plasmon approach and first-principle study
|
Santosh, R.
|
|
|
30 |
4 |
|
artikel
|
| 25 |
Toxicity of persistent organic pollutants: a theoretical study
|
Martínez, Ana
|
|
|
30 |
4 |
|
artikel
|
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