| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Accurate acid dissociation constant (pKa) calculation for the sulfachloropyridazine and similar molecules
|
Carvalho, Fernando Marques
|
|
|
27 |
8 |
|
artikel
|
| 2 |
Comparison in optoelectronic properties of triphenylamine-imidazole or imidazole as donor for dye-sensitized solar cell: theoretical approach
|
Bourouina, Assia
|
|
|
27 |
8 |
|
artikel
|
| 3 |
Correction to: Boron nitride nanotubes as containers for targeted drug delivery of doxorubicin
|
Nejad, Marjan A.
|
|
|
27 |
8 |
|
artikel
|
| 4 |
Crystal structure, spectral investigations, DFT and antimicrobial activity of brucinium benzilate (BBA)
|
Karnan, C.
|
|
|
27 |
8 |
|
artikel
|
| 5 |
Effect of alkali atom doping on the electronic structure and aromatic character of planar and quasi-planar Al13+ clusters
|
Guin, Surajit
|
|
|
27 |
8 |
|
artikel
|
| 6 |
Energetic and electronic properties of NH3, NO2 and SO2 interacting with GaN nanotube: a DFT study
|
Silva, Andrew A. J. Anchieta da
|
|
|
27 |
8 |
|
artikel
|
| 7 |
Generation, structures, relative energies, and isomerization reactions of C5H5+ cations
|
Kharnaior, K. S.
|
|
|
27 |
8 |
|
artikel
|
| 8 |
Investigating functional performance and substituent effect in modelling molecular structure, UV-visible spectra, and optical properties of D-π-A conjugated organic dye molecules: a DFT and TD-DFT study
|
Chanana, Garima
|
|
|
27 |
8 |
|
artikel
|
| 9 |
Investigation of the reactivity properties of a thiourea derivative with anticancer activity by DFT and MD simulations
|
Mary, Y. Sheena
|
|
|
27 |
8 |
|
artikel
|
| 10 |
Luteolin: a blocker of SARS-CoV-2 cell entry based on relaxed complex scheme, molecular dynamics simulation, and metadynamics
|
Shadrack, Daniel M.
|
|
|
27 |
8 |
|
artikel
|
| 11 |
Molecular mechanism of methyl-dependent and spatial-specific DNA recognition of c-Jun homodimer
|
Bie, Li-Hua
|
|
|
27 |
8 |
|
artikel
|
| 12 |
Potential activity of Linezolid against SARS-CoV-2 using electronic and molecular docking study
|
Morgon, Nelson H.
|
|
|
27 |
8 |
|
artikel
|
| 13 |
Prospecting the therapeutic edge of a novel compound (B12) over berberine in the selective targeting of Retinoid X Receptor in colon cancer
|
Subair, Temitayo I.
|
|
|
27 |
8 |
|
artikel
|
| 14 |
Recreating the shear band evolution in nanoscale metallic glass by mimicking the atomistic rolling deformation: a molecular dynamics study
|
Reddy, K. Vijay
|
|
|
27 |
8 |
|
artikel
|
| 15 |
Relativistic four-component MRCISD+Q calculations of the six lowest valence states of molecular F2− anion including Breit interactions
|
de Macedo, Luiz Guilherme Machado
|
|
|
27 |
8 |
|
artikel
|
| 16 |
Role of acceptor guests in tuning optoelectronic properties of benzothiadiazole core based non-fullerene acceptors for high-performance bulk-heterojunction organic solar cells
|
Mehboob, Muhammad Yasir
|
|
|
27 |
8 |
|
artikel
|
| 17 |
Theoretical investigations on mechanisms and kinetics of methylketene with O(3P) reaction in the atmosphere
|
Zhang, Yunju
|
|
|
27 |
8 |
|
artikel
|
| 18 |
Theoretical study on the noncovalent interactions involving triplet diphenylcarbene
|
Zhao, Chunhong
|
|
|
27 |
8 |
|
artikel
|
| 19 |
ZORA all-electron double zeta basis sets for the elements from H to Xe: application in atomic and molecular property calculations
|
Neto, Antônio Canal
|
|
|
27 |
8 |
|
artikel
|
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