| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A DFT approach towards therapeutic potential of phosphorene as a novel carrier for the delivery of felodipine (cardiovascular drug)
|
Jaffar, Kinza
|
|
|
1212 |
C |
p.
|
artikel
|
| 2 |
Adsorption and activation of CO2 on a Au19Pt subnanometer cluster in aqueous environment
|
Mondal, Krishnakanta
|
|
|
1212 |
C |
p.
|
artikel
|
| 3 |
A ReaxFF MD based effect investigation of diamino curing agents in the initial thermo-oxidative pyrolysis of epoxy resins
|
Huang, Xuwei
|
|
|
1212 |
C |
p.
|
artikel
|
| 4 |
A theoretical investigation of the activation barriers for the N3-adenine methylation by carcinogenic methane diazonium ion
|
Yermolina, Maria V.
|
|
|
1212 |
C |
p.
|
artikel
|
| 5 |
A theoretical study on the mechanism and kinetics of the Dimeric TrimethylAluminum + O2 reaction in the gas phase: A potential chain-initiation in the hypergolic combustion of TMA in air
|
Pham, Tien V.
|
|
|
1212 |
C |
p.
|
artikel
|
| 6 |
Atmospheric chemistry of sevoflurane radical: A degradation reaction mechanism in the presence of NO from a theoretical perspective
|
Ren, Hongjiang
|
|
|
1212 |
C |
p.
|
artikel
|
| 7 |
Bivariational principle for an antisymmetrized product of nonorthogonal geminals appropriate for strong electron correlation
|
Johnson, Paul A.
|
|
|
1212 |
C |
p.
|
artikel
|
| 8 |
Charge fluctuation of simple substances in 3-dimensional lattices
|
Yang, Yu-Tong
|
|
|
1212 |
C |
p.
|
artikel
|
| 9 |
Design organic material with acceptor-π-donor configuration for high performance solar cells
|
Liu, JunRu
|
|
|
1212 |
C |
p.
|
artikel
|
| 10 |
Editorial Board
|
|
|
|
1212 |
C |
p.
|
artikel
|
| 11 |
Effects of molecular structure and active sites of 2,5-DMF and 2-MF on reaction characteristics during auto-ignition
|
Feng, Hongqing
|
|
|
1212 |
C |
p.
|
artikel
|
| 12 |
“Influence of point defects on the hydrogen storage in nickel decorated GeC and SnC nanotubes’’
|
Taha, H.O.
|
|
|
1212 |
C |
p.
|
artikel
|
| 13 |
Insights into the CH activation mechanism in the Rh(I)-Catalyzed alkenylation of ketone with alkyne
|
Tian, Ying-Ying
|
|
|
1212 |
C |
p.
|
artikel
|
| 14 |
Interaction between cis-2 bis(benzofuro)[60]fullerene derivative and gas molecules of energetic materials (NO, NO2, N2, CO, CO2 and HCN): A DFT-D study
|
Jia, Rui
|
|
|
1212 |
C |
p.
|
artikel
|
| 15 |
Interaction of Fluorouracil drug with boron nitride nanotube, Al doped boron nitride nanotube and BC2N nanotube
|
Doust Mohammadi, Mohsen
|
|
|
1212 |
C |
p.
|
artikel
|
| 16 |
Laser cooling and electronic structure studies of BaI molecule
|
Mostafa, Ali
|
|
|
1212 |
C |
p.
|
artikel
|
| 17 |
Molecular and electronic structure of substituted BODIPY dyes: Quantum chemical study
|
Shagurin, Artem Y.
|
|
|
1212 |
C |
p.
|
artikel
|
| 18 |
Physical substance of recoil term in molecular dynamics
|
Sun, Xin
|
|
|
1212 |
C |
p.
|
artikel
|
| 19 |
Rational design of different π-bridges and their theoretical impact on indolo[3,2,1-jk]carbazole based dye-sensitized solar cells
|
Abaid Samawi, Khalida
|
|
|
1212 |
C |
p.
|
artikel
|
| 20 |
Reaction mechanism of the gas-phase pyrolysis of N – Acetylthiourea and N, N’–diacetylthiourea: A theoretical study based in density functional theory
|
Mendoza, Ivan
|
|
|
1212 |
C |
p.
|
artikel
|
| 21 |
Reactive molecular dynamics and DFT simulations of FTDO explosive
|
Gonçalves, Rene F.B.
|
|
|
1212 |
C |
p.
|
artikel
|
| 22 |
RETRACTED: Toxic hydrazoic acid vapor detection and adsorption by different metal-decorated BN nanotubes: A firstprinciples study
|
Jasim, Saade Abdalkareem
|
|
|
1212 |
C |
p.
|
artikel
|
| 23 |
Structural insights and supramolecular description of Gliclazide and its Impurity F
|
Santos, Marden O.
|
|
|
1212 |
C |
p.
|
artikel
|
| 24 |
Superalkali X3O (X = Li, Na, K) doped B12N12 nano-cages as a new drug delivery platform for chlormethine: A DFT approach
|
Sheikhi, Masoome
|
|
|
1212 |
C |
p.
|
artikel
|
| 25 |
Theoretical insight on dopamine, ascorbic acid and uric acid adsorption on graphene as material for biosensors
|
Cecilia Rossi Fernández, Ana
|
|
|
1212 |
C |
p.
|
artikel
|
| 26 |
Theoretical insights into interaction energy, IR intensity and Raman activity enhancements of H2O adsorbed on Mg containing Zn3O3 nanoclusters: A computational study
|
Suresh Kumar, N.V.
|
|
|
1212 |
C |
p.
|
artikel
|
| 27 |
Theoretical investigation of nano-adsorbents for removing antibiotics oxacillin and ciprofloxacin: A semiempirical PM7 study
|
Wu, Bing Hung
|
|
|
1212 |
C |
p.
|
artikel
|
| 28 |
Theoretical study of heptadentate bispidine ligands for radiopharmaceutic applications
|
Kovács, Attila
|
|
|
1212 |
C |
p.
|
artikel
|
| 29 |
The structures and properties of Mo n (n = 2 ∼ 15) cluster
|
Yin, Yue-Hong
|
|
|
1212 |
C |
p.
|
artikel
|
| 30 |
Toxic potential of Poly-hexamethylene biguanide hydrochloride (PHMB): A DFT, AIM and NCI analysis study with solvent effects
|
Celik, Sibel
|
|
|
1212 |
C |
p.
|
artikel
|
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