| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Computed libraries of avobenzone derivatives with sulfur groups as enhanced UVA filters
|
Sahoo, Deepak Kumar
|
|
|
31 |
3 |
|
artikel
|
| 2 |
Discovery of iron-oxo-catalyzed oxidation of fluorophenyl systems to carbonyls or epoxides: reactive intermediates determined mechanism
|
Jiang, Xue
|
|
|
31 |
3 |
|
artikel
|
| 3 |
Exploring the dominant interactions: unveiling the stable structure of theobromine-water complexes through DFT and ab initio investigations
|
Tanvi,
|
|
|
31 |
3 |
|
artikel
|
| 4 |
In silico insights into the membrane disruption induced by the protonation of ionizable lipids
|
Zhao, Zhen
|
|
|
31 |
3 |
|
artikel
|
| 5 |
In silico pentapeptide design for the inhibition between S100 calcium-binding A9 (S100A9) proteins
|
Pan, Jintao
|
|
|
31 |
3 |
|
artikel
|
| 6 |
Local and non-local chemical potential and hardness: a grand canonical ensemble approach
|
Zerón, Paulino
|
|
|
31 |
3 |
|
artikel
|
| 7 |
Malaria parasite cysteine and aspartic proteases as key drug targets for antimalarial therapy
|
Adeoye, Akinwunmi O.
|
|
|
31 |
3 |
|
artikel
|
| 8 |
Mechanical enhancement of hydroxyapatite via carbon and boron nitride nanotubes: a molecular dynamics study
|
Eyidogan, Bugra
|
|
|
31 |
3 |
|
artikel
|
| 9 |
Molecular dynamics simulation shows enhanced stability in scaffold-based macromolecule, designed by protein engineering: a novel methodology adapted for converting Mtb Ag85A to a multi-epitope vaccine
|
Hazra, Ditipriya
|
|
|
31 |
3 |
|
artikel
|
| 10 |
Monomer, cyclic dimer of dimethyl sulfoxide, and dimethyl sulfoxide-water hydrogen bonded complexes: FTIR studies and quantum chemical calculations
|
Shanmugam, R.
|
|
|
31 |
3 |
|
artikel
|
| 11 |
Reduction of hydrogen peroxide by amine-based diselenides: understanding the effect of substitutions on reactivity
|
Chari, Vishnu Rama
|
|
|
31 |
3 |
|
artikel
|
| 12 |
Review on the DFT computation of bulk heterojunction and dye-sensitized organic solar cell properties
|
Rosa, Nathália M. P.
|
|
|
31 |
3 |
|
artikel
|
| 13 |
Rheological characterization of CuZr metallic glasses at the atomic scale
|
Amigo, Nicolás
|
|
|
31 |
3 |
|
artikel
|
| 14 |
Structural transformation in Pd nanoclusters induced by Cu doping: an ADFT study
|
Santiago-Silva, L.
|
|
|
31 |
3 |
|
artikel
|
| 15 |
Structures, bonding aspects and spectroscopic parameters of morin, myricetin, and quercetin with copper/zinc complexes: DFT and TDDFT exploration
|
Ahmed, Mukhtar
|
|
|
31 |
3 |
|
artikel
|
| 16 |
The adsorption behavior at the air/water interface of saturated cardanol nonionic surfactants through molecular dynamic simulations
|
Lu, Congying
|
|
|
31 |
3 |
|
artikel
|
| 17 |
The low-temperature dissolution characteristics of water in coal-based hydrocarbon fuels and its molecular dynamics simulation
|
He, Zengzhi
|
|
|
31 |
3 |
|
artikel
|
| 18 |
Theoretical prediction of disulfide defects (S22−) in molybdenum disulfide monolayers
|
Ryzhikov, Maxim R.
|
|
|
31 |
3 |
|
artikel
|
| 19 |
Theoretical study by DFT and TD–DFT of NLO-active push–pull molecules composed of conjugated bridges based on cyclic rings: Titanol, Ferrol, Nickelol and Zinkol
|
Mahdjoub–Araibi, Hicham
|
|
|
31 |
3 |
|
artikel
|
| 20 |
Theoretical study on fused 1,2,3,4-tetrazine-1,3-dinitroxide derivatives under external electric field
|
Gu, Zhihui
|
|
|
31 |
3 |
|
artikel
|
| 21 |
The total energy from X-ray electron density?
|
Massa, Lou
|
|
|
31 |
3 |
|
artikel
|
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