| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Adsorption and diffusion of magnesium on nitrogen-doped Mo2C monolayer
|
Fan, Kaimin
|
|
|
27 |
11 |
|
artikel
|
| 2 |
Adsorption characteristics of citric acid on Fe3O4 (001), (011), and (111) surfaces
|
Ri, Mun-Hyok
|
|
|
27 |
11 |
|
artikel
|
| 3 |
Adsorption performance of modified graphene toward Ti: a first-principles investigation
|
Chen, Jiaojiao
|
|
|
27 |
11 |
|
artikel
|
| 4 |
An integrated molecular modeling protocol for drug screening based on conceptual density functional theory and chemoinformatics for the study of marine cyclopeptides
|
Flores-Holguín, Norma
|
|
|
27 |
11 |
|
artikel
|
| 5 |
Application of borophene as catechol sensor: a computational study
|
Yang, Ruoyu
|
|
|
27 |
11 |
|
artikel
|
| 6 |
Are HOMO–LUMO gaps reliable indicators of explosive impact sensitivity?
|
Politzer, Peter
|
|
|
27 |
11 |
|
artikel
|
| 7 |
Computational study of electronic properties of X-doped hexagonal boron nitride (h-BN): X = (Li, Be, Al, C, Si)
|
Asif, Qurat ul Ain
|
|
|
27 |
11 |
|
artikel
|
| 8 |
Correction to: Influence of polyethylene glycol plasticizer on the structural and electronic properties of PEO-NaI complex: a density functional study
|
Gupta, Shivani
|
|
|
27 |
11 |
|
artikel
|
| 9 |
Corrosion inhibition performance of azelaic acid dihydrazide: a molecular dynamics and Monte Carlo simulation study
|
Abdelmalek, Matine
|
|
|
27 |
11 |
|
artikel
|
| 10 |
DFT calculations to investigate silver ions as a virucide from SARS-CoV-2
|
Rodrigues, Jocelia Silva Machado
|
|
|
27 |
11 |
|
artikel
|
| 11 |
Difference in the binding mechanisms of ABT-263/43b with Bcl-xL/Bcl-2: computational perspective on the accurate binding free energy analysis
|
Li, Hao
|
|
|
27 |
11 |
|
artikel
|
| 12 |
Direct orange 26 dye environmental degradation: experimental studies (UV, mass, and thermal) in comparison with computational exploration hydrogen bonding analysis of TD-DFT calculations
|
Abo-Ayad, Zahraa A.
|
|
|
27 |
11 |
|
artikel
|
| 13 |
Effects of Si/Al ratio on structure, modulus of elasticity, and density in N-A-S-H geopolymer: a molecular dynamics simulation based on novel macromolecular model
|
Noorpour, Mojtaba
|
|
|
27 |
11 |
|
artikel
|
| 14 |
Evaluation of hydrogen bonds formation in the selected rare sugars based on 6-31G* and 6–311 + + G(d,p) basis sets
|
Mosapour Kotena, Zahrabatoul
|
|
|
27 |
11 |
|
artikel
|
| 15 |
Fundamental frequency analysis of endohedrally functionalized carbon nanotubes with metallic nanowires: a molecular dynamics study
|
Ajori, S.
|
|
|
27 |
11 |
|
artikel
|
| 16 |
How does nintedanib overcome cancer drug-resistant mutation of RET protein-tyrosine kinase: insights from molecular dynamics simulations
|
Cao, Shu
|
|
|
27 |
11 |
|
artikel
|
| 17 |
In silico characterization, docking, and simulations to understand host–pathogen interactions in an effort to enhance crop production in date palms
|
Alazmi, Meshari
|
|
|
27 |
11 |
|
artikel
|
| 18 |
Molecular electronics behaviour of l-aspartic acid using symmetrical metal electrodes
|
Sikri, Gaurav
|
|
|
27 |
11 |
|
artikel
|
| 19 |
Molecular structure, interactions, and antimicrobial properties of curcumin-PLGA Complexes—a DFT study
|
Ganesan, Mahendiraprabu
|
|
|
27 |
11 |
|
artikel
|
| 20 |
Morphology prediction of 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX) crystal in dimethyl sulfoxide (DMSO) solvent with different models using molecular dynamics simulation
|
He, Lei
|
|
|
27 |
11 |
|
artikel
|
| 21 |
Non-covalent interactions of cysteine onto C60, C59Si, and C59Ge: a DFT study
|
Doust Mohammadi, Mohsen
|
|
|
27 |
11 |
|
artikel
|
| 22 |
On the formation of CN bonds in Titan’s atmosphere—a unified reaction valley approach study
|
Freindorf, Marek
|
|
|
27 |
11 |
|
artikel
|
| 23 |
On the Stabilization of Carbynes Encapsulated in Penta-Graphene Nanotubes: a DFT Study
|
Rocha, Rafael Alencar
|
|
|
27 |
11 |
|
artikel
|
| 24 |
Organic dyes based on selenophene for efficient dye-sensitized solar cell
|
Bouaamlat, Hussam
|
|
|
27 |
11 |
|
artikel
|
| 25 |
Phenylethanoid glycosides as a possible COVID-19 protease inhibitor: a virtual screening approach
|
Bernardi, Mario
|
|
|
27 |
11 |
|
artikel
|
| 26 |
Photoexcitation of oxazine 170 dye in aqueous solution: TD-DFT study
|
Kostjukov, Victor V.
|
|
|
27 |
11 |
|
artikel
|
| 27 |
Principle component analysis for nonlinear optical properties of thiophene-based metal complexes
|
Anu,
|
|
|
27 |
11 |
|
artikel
|
| 28 |
Repurposing drug molecule against SARS-Cov-2 (COVID-19) through molecular docking and dynamics: a quick approach to pick FDA-approved drugs
|
Farhat, Nabeela
|
|
|
27 |
11 |
|
artikel
|
| 29 |
Study of the conformation and hydrogen bonds of the p-tetrasulfonatothiacalix[4]arene pentasodium salt by vibrational spectroscopy and DFT
|
Furer, Victor L.
|
|
|
27 |
11 |
|
artikel
|
| 30 |
Substituent effects on the regium-π stacking interactions between Au6 cluster and substituted benzene
|
Zhao, Qiang
|
|
|
27 |
11 |
|
artikel
|
| 31 |
Tuning the optoelectronic properties of ZOPTAN core-based derivatives by varying acceptors to increase efficiency of organic solar cell
|
Salim, Maham
|
|
|
27 |
11 |
|
artikel
|
| 32 |
Vibrational frequencies and intramolecular force constants for cisplatin: assessing the role of the platinum basis set and relativistic effects
|
de Almeida, Caroline A.
|
|
|
27 |
11 |
|
artikel
|
| 33 |
Zirconium (IV)-3-hydroxy-2-tolyl-4H-chromen-4-one complex—the analytical and DFT studies
|
Dhonchak, Chetna
|
|
|
27 |
11 |
|
artikel
|
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