| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Accurate rate constants for elementary reactions of molecular hydrogen and carbon monoxide mixtures and the role of the H2 rich environment
|
Vichietti, Rafael M.
|
|
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28 |
8 |
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artikel
|
| 2 |
A new perspective on the modeling and topological characterization of H-Naphtalenic nanosheets with applications
|
Ullah, Asad
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|
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28 |
8 |
|
artikel
|
| 3 |
An insight into reactivity and bioactivity properties of quorum sensing peptides against PDE10A: a computational peptidology approach
|
Shreevatsa, Bhargav
|
|
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28 |
8 |
|
artikel
|
| 4 |
Bioactive components of different nasal spray solutions may defeat SARS-Cov2: repurposing and in silico studies
|
Khan, Mohammad Faheem
|
|
|
28 |
8 |
|
artikel
|
| 5 |
Computational insights on molecular interactions of acifran with GPR109A and GPR109B
|
Adepu, Kiran Kumar
|
|
|
28 |
8 |
|
artikel
|
| 6 |
Computational investigation by ab initio methods of the spectroscopic characteristics of hafnium monosulfide
|
Tabet, Jean
|
|
|
28 |
8 |
|
artikel
|
| 7 |
DFT Investigation of Triarylamine-α-cyanoacrylic Acid Compounds: Structural, Electronic, and Nonlinear Optical Properties
|
Chen, Ziran
|
|
|
28 |
8 |
|
artikel
|
| 8 |
DFT study of common anions adsorption at graphene surface due to anion-π interaction
|
Xiaozhen, Fan
|
|
|
28 |
8 |
|
artikel
|
| 9 |
1,1-Dimethylhydrazine adsorption on intrinsic, vacancy, and N-doped graphene: a first-principle study
|
Wang, Hao-yang
|
|
|
28 |
8 |
|
artikel
|
| 10 |
Effect of hydrogen coverage on elastic and optical properties of silicene: a first-principle study
|
Routu, Santosh
|
|
|
28 |
8 |
|
artikel
|
| 11 |
Efficient model photosensitizers based on metallocenyl complexes with thiophene-N = N-pyrimidine as π-conjugated bridge and cyanoacrylate as an anchoring group: a density functional theory study
|
Berrekhchi-Berrahma, Amina C.
|
|
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28 |
8 |
|
artikel
|
| 12 |
Electronic structure and optical properties of B-, N-, and BN-doped black phosphorene using the first-principles
|
He, Jianlin
|
|
|
28 |
8 |
|
artikel
|
| 13 |
Estimating structure, stability, and electronic properties on halogenated derivatives of 2-germabicyclo[1.1.1.]pentane-2-ylidenes at density functional theory
|
Abedini, Nastaran
|
|
|
28 |
8 |
|
artikel
|
| 14 |
Fisetin and Robinetin antiradical activity under solvent effect: density functional theory study
|
Menacer, Rafik
|
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28 |
8 |
|
artikel
|
| 15 |
Homodimeric complexes of the 90–231 human prion: a multilayered computational study based on FMO/GRID-DRY approach
|
Paciotti, Roberto
|
|
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28 |
8 |
|
artikel
|
| 16 |
Impact of end capped modification on BT-CIC molecule for high-performance photovoltaic attributes: a DFT approach
|
Naveed, Ayesha
|
|
|
28 |
8 |
|
artikel
|
| 17 |
Interaction mechanism of novel fluorescent antifolates targeted with folate receptors α and β via molecular docking and molecular dynamic simulations
|
Wang, Cuihong
|
|
|
28 |
8 |
|
artikel
|
| 18 |
Intermolecular interactions between cyclo[18]carbon and XCN (X = H, F, Cl, Br, I): a theoretical study
|
Zhao, Qiang
|
|
|
28 |
8 |
|
artikel
|
| 19 |
Investigating the stabilisation of IFN-α2a by replica exchange molecular dynamics simulation
|
Li, Daixi
|
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|
28 |
8 |
|
artikel
|
| 20 |
Mechanical properties and electronic structure of Cu-doped tin: a first-principle study
|
Fan, Yuyuan
|
|
|
28 |
8 |
|
artikel
|
| 21 |
Molecular dynamics simulations and COSMO-RS method for CO2 capture in imidazolium and pyrrolidinium-based room-temperature ionic liquids
|
Biswas, Rima
|
|
|
28 |
8 |
|
artikel
|
| 22 |
Multiscale modeling of thermomechanical properties of stereoregular polymers
|
Wu, Chaofu
|
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28 |
8 |
|
artikel
|
| 23 |
New QSPR model for prediction of corrosion inhibition using conceptual density functional theory
|
Camacho-Mendoza, Rosa L.
|
|
|
28 |
8 |
|
artikel
|
| 24 |
Potential of B24O24 nanocluster for sensing and delivering chlormethine anticancer drug: a DFT study
|
Gholami, Rezvan
|
|
|
28 |
8 |
|
artikel
|
| 25 |
Properties at the interface of the pristine CdSe and core–shell CdSe-ZnS quantum dots with ultrathin monolayers of two-dimensional MX2 (M: Mo, W; X: S, Se, Te) heterostructures from density functional theory
|
Wang, Xin
|
|
|
28 |
8 |
|
artikel
|
| 26 |
Reactive molecular dynamics study on the thermal decomposition reaction of a triple-base solid propellant
|
Yi, Jianhua
|
|
|
28 |
8 |
|
artikel
|
| 27 |
Solvent promoted tautomerism in thione-containing tetraazatricyclics: evidence from 1H NMR spectroscopy and transition state studies
|
Odame, Felix
|
|
|
28 |
8 |
|
artikel
|
| 28 |
Studying the Formation of Choline Chloride- and Glucose-Based Natural Deep Eutectic Solvent at the Molecular Level
|
Sailau, Zhassulan
|
|
|
28 |
8 |
|
artikel
|
| 29 |
Study of protease-mediated processes initiating viral infection and cell–cell viral spreading of SARS-CoV-2
|
Thaingtamtanha, Thanawat
|
|
|
28 |
8 |
|
artikel
|
| 30 |
Suitability of chlorobenzene-based single-electron transistor as HCN, AsH3, and COCl2 sensor
|
Mehla, Ravi
|
|
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28 |
8 |
|
artikel
|
| 31 |
Synthesis, characterization, and thermal and computational investigations of the l-histidine bis(fluoride) crystal
|
Reis, Ian Felipe Sousa
|
|
|
28 |
8 |
|
artikel
|
| 32 |
TD-DFT investigation on anion recognition mechanism of anthraldehyde-based fluorescent thiosemicarbazone derivatives
|
Basheer, Sabeel M.
|
|
|
28 |
8 |
|
artikel
|
| 33 |
Ternary CE2Ba2 (E = As, Sb) Clusters: New Pentaatomic Planar Tetracoordinate Carbon Species with 18 Valence Electrons
|
Liu, Fang-Lin
|
|
|
28 |
8 |
|
artikel
|
| 34 |
Theoretical designing of selenium heterocyclic non-fullerene acceptors with enhanced power conversion efficiency for organic solar cells: a DFT/TD-DFT-based prediction and understanding
|
Khan, Muhammad Shahzeb
|
|
|
28 |
8 |
|
artikel
|
| 35 |
Theoretical simulation study on crystal property and hygroscopicity of ADN doping with nitramine explosives (RDX, HMX, and CL-20)
|
Lu, Qiangqiang
|
|
|
28 |
8 |
|
artikel
|
| 36 |
Theoretical study about the hydrogen abstraction reactions on methyl acetate on combustion conditions
|
da Silva Pereira, Leandro
|
|
|
28 |
8 |
|
artikel
|
| 37 |
Theoretical study of keto-enol tautomerism in 7-epi-clusianone by quantum chemical calculations of NMR chemical shifts
|
de Albuquerque, Ana Carolina F.
|
|
|
28 |
8 |
|
artikel
|
| 38 |
Trifluoromethyl-stabilized 2D nitrogen clusters: a theoretical study
|
Narváez, Wilmer Esteban Vallejo
|
|
|
28 |
8 |
|
artikel
|
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