| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab-initio study of strain-tunable g-GaN/BN nanoheterostructure for optoelectronic and photocatalytic applications
|
Nitika,
|
|
|
30 |
5 |
|
artikel
|
| 2 |
Absorption spectra of p–nitroaniline derivatives: charge transfer effects and the role of substituents
|
Máximo-Canadas, Matheus
|
|
|
30 |
5 |
|
artikel
|
| 3 |
Adsorption of Zn atoms by monolayer WS2 doped with different atoms X (X = O, Se, N, P, F, Cl): first principles study
|
Mu, Yansong
|
|
|
30 |
5 |
|
artikel
|
| 4 |
Assessing the gas sensing capability of undoped and doped aluminum nitride nanotubes
|
Saadh, Mohamed J.
|
|
|
30 |
5 |
|
artikel
|
| 5 |
Bond analysis in meta- and para-substituted thiophenols: overlap descriptors, local mode analysis, and QTAIM
|
Barbosa, Willis G.
|
|
|
30 |
5 |
|
artikel
|
| 6 |
Comparison of Cu3, Cu5, and Cu7 clusters as potential antioxidants: A theoretical quest
|
Alipour, Batoul
|
|
|
30 |
5 |
|
artikel
|
| 7 |
Density functional theory investigation of the contributions of π-π stacking and hydrogen bonding with water to the supramolecular aggregation interactions of model asphaltene heterocyclic compounds
|
Lessa, Milena D.
|
|
|
30 |
5 |
|
artikel
|
| 8 |
DFT and TDDFT exploration on electronic transitions and bonding aspect of DPA and PTDC ligated transition metal complexes
|
Ahmed, Mukhtar
|
|
|
30 |
5 |
|
artikel
|
| 9 |
Discovery of a novel SHP2 allosteric inhibitor using virtual screening, FMO calculation, and molecular dynamic simulation
|
Yuan, Zhen
|
|
|
30 |
5 |
|
artikel
|
| 10 |
Effect of bending deformation on the electronic and optical properties of O atoms adsorbed by Be3N2
|
Chen, Yuling
|
|
|
30 |
5 |
|
artikel
|
| 11 |
Effect of compressive strain on electronic and optical properties of Cr-doped monolayer WS2
|
Mu, Yansong
|
|
|
30 |
5 |
|
artikel
|
| 12 |
Electronegativity-dependent Pt anchoring and molecule adsorption for graphene-based supported Pt single atom
|
Wang, Shiyu
|
|
|
30 |
5 |
|
artikel
|
| 13 |
Electronic structure and optical properties of nitrogen-doped antimonene under biaxial strain: first-principles study
|
Wei, Ran
|
|
|
30 |
5 |
|
artikel
|
| 14 |
Exploration of electronic and vibrational properties of sulfanilic acid through periodic and non-periodic DFT calculations
|
Slimani, Yasmine
|
|
|
30 |
5 |
|
artikel
|
| 15 |
Exploring nonlinear optical properties in a hybrid dihydrogen phosphate system: an experimental and theoretical approach
|
Rafik, Abdellatif
|
|
|
30 |
5 |
|
artikel
|
| 16 |
Insights on molecular modeling and supramolecular arrangement of bilastine polymorphs
|
Santin, Lauriane G.
|
|
|
30 |
5 |
|
artikel
|
| 17 |
Interfacial interactions between spider silk protein and cellulose studied by molecular dynamics simulation
|
Zhao, Tengfei
|
|
|
30 |
5 |
|
artikel
|
| 18 |
Investigation into the physical characteristics of the compounds XBiSe2 (X = Li, Na or K)
|
Jabar, A.
|
|
|
30 |
5 |
|
artikel
|
| 19 |
Investigation of second-order NLO properties of novel 1,3,4-oxadiazole derivatives: a DFT study
|
Waddar, Balachandar
|
|
|
30 |
5 |
|
artikel
|
| 20 |
Magnetism and electronic properties of ConMoP (n = 1 ~ 5) cluster: a DFT study
|
Wu, Tinghui
|
|
|
30 |
5 |
|
artikel
|
| 21 |
Meta-GGA study of 2D AlN/BN planer heterostructure and performance enhancement via strain engineering
|
Nitika,
|
|
|
30 |
5 |
|
artikel
|
| 22 |
Molecular docking and molecular dynamics simulation decoding molecular mechanism of EDCs binding to hERRγ
|
Sun, Ying
|
|
|
30 |
5 |
|
artikel
|
| 23 |
Molecular dynamic investigation for Roco4 kinase inhibitor as treatment options for parkinsonism
|
Dutta, Kankana
|
|
|
30 |
5 |
|
artikel
|
| 24 |
Molecular dynamics simulation of sensitivity of HMX, FOX-7, and TATB crystals
|
Zhang, Xuan
|
|
|
30 |
5 |
|
artikel
|
| 25 |
Molecular dynamics simulation of the effect of temperature on the conformation of ubiquitin protein
|
Hu, Junpeng
|
|
|
30 |
5 |
|
artikel
|
| 26 |
Molecular dynamics simulations of the effect of starch on transport of water and ions through graphene nanopores
|
Ansari, Suleman Jalilahmad
|
|
|
30 |
5 |
|
artikel
|
| 27 |
Palladium(II)-catalyzed annulation of N-methoxy amides and arynes: computational mechanistic insights and substituents effects
|
Alves, Erick H. S.
|
|
|
30 |
5 |
|
artikel
|
| 28 |
Performance analysis of un-doped and doped titania (TiO2) as an electron transport layer (ETL) for perovskite solar cells
|
Dharmale, Neerja
|
|
|
30 |
5 |
|
artikel
|
| 29 |
Periodic DFT study of structural transformations of cocrystal CL-20/MMI under high pressure
|
Xu, Jiani
|
|
|
30 |
5 |
|
artikel
|
| 30 |
Proposed molecular mechanism of non-competitive inhibition using molecular dynamics simulations between α-glucosidase enzyme and mangostin compound as antidiabetic
|
Maulana, Ahmad Fariz
|
|
|
30 |
5 |
|
artikel
|
| 31 |
Realizing the effect of s-block metals on a charge transfer crystal of indol-2-one for enhanced NLO responses with efficient energetic offsets
|
Hassan, Abrar U.
|
|
|
30 |
5 |
|
artikel
|
| 32 |
Size effects and electronic properties of zinc-doped boron clusters ZnBn (n = 1–15)
|
Ren, Rong-Qin
|
|
|
30 |
5 |
|
artikel
|
| 33 |
Solubility evolution of elemental sulfur in natural gas with a varying H2S content
|
Yue, Shuangli
|
|
|
30 |
5 |
|
artikel
|
| 34 |
Strategic design, theoretical insights, synthesis, and unveiling antioxidant potential in a novel ascorbic acid analog
|
Ardjani, Taki Eddine Ahmed
|
|
|
30 |
5 |
|
artikel
|
| 35 |
Structural, elastic, mechanical, electronic, and optical properties of cubic K2Pb2O3 from first-principle study
|
Cheng, Qiao-Yan
|
|
|
30 |
5 |
|
artikel
|
| 36 |
Study of the relationship between pressure and sensitivity of energetic materials based on first-principles calculation
|
Guo, Xue-Ni
|
|
|
30 |
5 |
|
artikel
|
| 37 |
Theoretical investigation on action mechanism and mollifying efficacy of propellant stabilizers
|
Liu, Chuan-Wen
|
|
|
30 |
5 |
|
artikel
|
| 38 |
Theoretical investigations of structural, electronic, magnetic, and optical properties of group V (X = V, Nb, Ta) added CeO2-X materials for optoelectronic applications
|
Taj, Imran
|
|
|
30 |
5 |
|
artikel
|
| 39 |
Theoretical prediction of low-energy photoelectron spectra of AlnNi− clusters (n = 1–13)
|
Acioli, Paulo H.
|
|
|
30 |
5 |
|
artikel
|
| 40 |
Theoretical study on the effect of shear deformation on MoTe2 as cathode material for calcium ion batteries
|
Liu, Ning
|
|
|
30 |
5 |
|
artikel
|
| 41 |
Theoretical study on the effect of torsional deformation on WTe2 as a cathode material for calcium ion batteries
|
Liu, Hui
|
|
|
30 |
5 |
|
artikel
|
| 42 |
Thermal rate constants and kinetic isotope effects of the H + H2O2 reactions: barrier height and reaction energy from single- and multireference methods
|
Kano, Filipe Gustavo
|
|
|
30 |
5 |
|
artikel
|
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