| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio exploration of A2AlAgCl6 (A = Rb, Cs): unveiling potentials for UV optoelectronic applications
|
Lantri, T.
|
|
|
30 |
6 |
|
artikel
|
| 2 |
Adsorption studies of isoxazole derivatives as corrosion inhibitors for mild steel in 1M HCl solution: DFT studies and molecular dynamics simulation
|
Roua, Amal
|
|
|
30 |
6 |
|
artikel
|
| 3 |
Analysis of structural, electronic and optical properties of Er-doped rock salt AlN using ab-initio calculations
|
Soni, Sahil
|
|
|
30 |
6 |
|
artikel
|
| 4 |
Analysis of the interaction of antimalarial agents with Plasmodium falciparum glutathione reductase through molecular mechanical calculations
|
Ferreira, Frederico Henrique do C.
|
|
|
30 |
6 |
|
artikel
|
| 5 |
Atomistic molecular dynamics simulation and COSMO-SAC approach for enhanced 1,3-propanediol extraction with imidazolium-based ionic liquids
|
Akshat, Raj
|
|
|
30 |
6 |
|
artikel
|
| 6 |
Binding energies and hydrogen bonds effects on DNA-cisplatin interactions: a DFT-xTB study
|
Ludwig, Valdemir
|
|
|
30 |
6 |
|
artikel
|
| 7 |
Characterization of Z cluster connectivity in CuZr metallic glasses
|
Amigo, Nicolás
|
|
|
30 |
6 |
|
artikel
|
| 8 |
Chemical bonding and electronic properties along Group 13 metal oxides
|
Kapse, Samadhan
|
|
|
30 |
6 |
|
artikel
|
| 9 |
Coarse grained MD simulation of bulk and interfacial behavior of mixture of CTAB/SDS surfactants
|
Badhe, Yogesh
|
|
|
30 |
6 |
|
artikel
|
| 10 |
Comparative properties of ZnO modified Au/Fe nanocomposite: electronic, dynamic, and locator annealing investigation
|
Mahmood, Waleed K.
|
|
|
30 |
6 |
|
artikel
|
| 11 |
Correction to: Strategic design, theoretical insights, synthesis, and unveiling antioxidant potential in a novel ascorbic acid analog
|
Ardjani, Taki Eddine Ahmed
|
|
|
30 |
6 |
|
artikel
|
| 12 |
Correction to: Unraveling redox pathways of the disulfide bond in dimethyl disulfide: Ab initio modeling
|
Mohamed, Lina Ould
|
|
|
30 |
6 |
|
artikel
|
| 13 |
Designing efficient materials for high-performance of non-fullerene organic solar cells through side-chain engineering on DBT-4F derivatives by non-fused-ring electron acceptors
|
Raza, Ahmad
|
|
|
30 |
6 |
|
artikel
|
| 14 |
Effect of chalcogen atoms on the electronic band gaps of the quinoxaline containing donor–acceptor-donor type semiconducting polymers: a systematic DFT investigation
|
Kayi, Hakan
|
|
|
30 |
6 |
|
artikel
|
| 15 |
Effect of non-metal doping on the optoelectronic properties of ZrS2/ZrSe2 heterostructure under strain: a first-principles study
|
Zhao, Yanshen
|
|
|
30 |
6 |
|
artikel
|
| 16 |
Efficient detection of nitric oxide a biomarker associated with COVID19 via N, P co-doped C60 fullerene: a computational study
|
Khan, Adnan Ali
|
|
|
30 |
6 |
|
artikel
|
| 17 |
Electronic analysis of n-propyl xanthate complexes with group 12 metals: a theoretical–experimental study
|
de Miranda, Daniella B.
|
|
|
30 |
6 |
|
artikel
|
| 18 |
Evaluation of chemical reactivity and polarity of imidazolium-based ionic liquids using quantum chemical calculations
|
Ramalingam, Anantharaj
|
|
|
30 |
6 |
|
artikel
|
| 19 |
Evaluation of DFT methods for predicting geometries and NMR spectra of Bi(III) dithiocarbamate complexes with antitumor properties
|
de Barros Leite, Neirigelson Ferreira
|
|
|
30 |
6 |
|
artikel
|
| 20 |
Exploring the effects of mono-bromination on hole-electron transport and distribution in dibenzofuran and dibenzothiophene isomers: a first-principles study
|
Deepakvijay, K.
|
|
|
30 |
6 |
|
artikel
|
| 21 |
First-principles study of hydrogen sulfide decomposition on Sc-Ti3C2O2 single-atom catalyst
|
Cai, Yixuan
|
|
|
30 |
6 |
|
artikel
|
| 22 |
Functions of tensile and compressive strain on electronic and optical properties of B-doped monolayer arsenene
|
Ma, Yi
|
|
|
30 |
6 |
|
artikel
|
| 23 |
Kinetics and mechanism of the gas-phase reaction of the hydroxyl radical with meta-aminotoluene compound
|
Pham, Tien V.
|
|
|
30 |
6 |
|
artikel
|
| 24 |
Mechanistic insights into C(sp2)-H activation in 1-Phenyl-4-vinyl-1H-1,2,3-triazole derivatives: a theoretical study with palladium acetate catalyst
|
Fogos, Wagner F.
|
|
|
30 |
6 |
|
artikel
|
| 25 |
Molecular dynamics simulation of the scratching process of GaAs with different crystal orientations
|
Huang, Hao
|
|
|
30 |
6 |
|
artikel
|
| 26 |
Molecular dynamics study on the influence of thermal aging on the mechanical properties of epoxy resins for high voltage bushing
|
Wang, Yuandong
|
|
|
30 |
6 |
|
artikel
|
| 27 |
Screening approach by a combination of computational and in vitro experiments: identification of fluvastatin sodium as a potential SIRT2 inhibitor
|
Yang, Jin
|
|
|
30 |
6 |
|
artikel
|
| 28 |
Theoretical screening of N-[5′-methyl-3′-isoxasolyl]-N-[(E)-1-(-2-thiophene)] methylidene]amine and its isoxazole based derivatives as donor materials for bulk heterojunction organic solar cells: DFT and TD-DFT investigation
|
Tendongmo, Hilaire
|
|
|
30 |
6 |
|
artikel
|
| 29 |
Theoretical simulation of TADF character of 3,9′-bicarbazole-modified 2,4,6-triphenyl-1,3,5-triazine
|
Zhao, Shuyuan
|
|
|
30 |
6 |
|
artikel
|
| 30 |
Theoretical study of a series of 1,2-diazete based trinitromethyl derivatives as potential energetic compounds
|
Ameen, Rahana
|
|
|
30 |
6 |
|
artikel
|
| 31 |
Theoretical study on different substituent-modified derivatives of 6-dinitrophenyl-5,6,7,8-tetrahydro-4-imidazo [4,5-e]furazano[3,4-b] pyrazine
|
Gu, Zhihui
|
|
|
30 |
6 |
|
artikel
|
| 32 |
Understanding the interactions between repurposed drugs sertindole and temoporfin with receptor for advanced glycation endproducts: Therapeutic implications in cancer and metabolic diseases
|
Shamsi, Anas
|
|
|
30 |
6 |
|
artikel
|
| 33 |
Unraveling redox pathways of the disulfide bond in dimethyl disulfide: Ab initio modeling
|
Ould Mohamed, Lina
|
|
|
30 |
6 |
|
artikel
|
| 34 |
Unveiling dissociation mechanisms and binding patterns in the UHRF1-DPPA3 complex via multi-replica molecular dynamics simulations
|
Yuan, Longxiao
|
|
|
30 |
6 |
|
artikel
|
| 35 |
Unveiling the potential of graphene and S-doped graphene nanostructures for toxic gas sensing and solar sensitizer cell devices: insights from DFT calculations
|
Alsaati, S.A.A.
|
|
|
30 |
6 |
|
artikel
|
| 36 |
Zigzag boron nitride nanotube functionalization as a sensor for the recognition of group IIA (Mg2+, Ca2+) metal ions, quasi-metal (Si2+, Ge2+) ions, and transition metal (Cu2+, Zn2+) ions: a computational study
|
Alirezapour, Fahimeh
|
|
|
30 |
6 |
|
artikel
|
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