| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Adenine based molecular junction as biosensor for detection of toxic phosgene gas
|
Vohra, Rajan
|
|
|
26 |
7 |
|
artikel
|
| 2 |
A density functional theory study of simplest nanocomposites formed by graphene oxide and polyvinyl alcohol: geometry, interaction energy and vibrational spectrum
|
Gorb, Leonid
|
|
|
26 |
7 |
|
artikel
|
| 3 |
A linker of the proline-threonine repeating motif sequence is bimodal
|
Skaf, Munir Salomão
|
|
|
26 |
7 |
|
artikel
|
| 4 |
An adaptive design approach for defects distribution modeling in materials from first-principle calculations
|
Lourenço, Maicon Pierre
|
|
|
26 |
7 |
|
artikel
|
| 5 |
A photocatalytic TiO2/graphene bilayer membrane design for water desalination: a molecular dynamic simulation
|
Ibrahim, Qusai
|
|
|
26 |
7 |
|
artikel
|
| 6 |
Atmospheric chemistry of CFCl2O2: a theoretical study on mechanisms and kinetics of the CFCl2O2 + ClO reaction
|
Zhang, Yunju
|
|
|
26 |
7 |
|
artikel
|
| 7 |
Comparative investigation on the thermostability, sensitivity, and mechanical performance of RDX/HMX energetic cocrystal and its mixture
|
Shi, Ye-Bai
|
|
|
26 |
7 |
|
artikel
|
| 8 |
Development and application of coarse-grained MARTINI model of skin lipid ceramide [AP]
|
Badhe, Yogesh
|
|
|
26 |
7 |
|
artikel
|
| 9 |
Electronic investigation and spectroscopic analysis using DFT with the long-range dispersion correction on the six lowest conformers of 2.2.3-trimethyl pentane
|
Hachim, Mouhi Eddine
|
|
|
26 |
7 |
|
artikel
|
| 10 |
Exciton effect in new generation of carbon nanotubes: graphdiyne nanotubes
|
Houshmand, F.
|
|
|
26 |
7 |
|
artikel
|
| 11 |
Fractional kinetics on thermal analysis: application to lumefantrine thermal decomposition
|
Carvalho, F. S.
|
|
|
26 |
7 |
|
artikel
|
| 12 |
Fullerene-intercalated graphene nanocontainers for gas storage and sustained release
|
Mao, Dangxin
|
|
|
26 |
7 |
|
artikel
|
| 13 |
Hydration and swelling: a theoretical investigation on the cooperativity effect of H-bonding interactions between p-hydroxy hydroxymethyl calix[4]/[5]arene and H2O by many-body interaction and density functional reactivity theory
|
Gong, Hui-ru
|
|
|
26 |
7 |
|
artikel
|
| 14 |
Influence on the reactivity properties of the substitution by different halogens on the conjugated backbone of the 1,3,5-triaryl-2-pyrazoline skeleton in relation to the increasing alkyloxy chain length: a conceptual density functional theory study
|
Flores-Holguín, Norma
|
|
|
26 |
7 |
|
artikel
|
| 15 |
Interaction investigation of single and multiple carbon monoxide molecules with Fe-, Ru-, and Os-doped single-walled carbon nanotubes by DFT study: applications to gas adsorption and detection nanomaterials
|
Tabtimsai, Chanukorn
|
|
|
26 |
7 |
|
artikel
|
| 16 |
Investigating greenhouse gas adsorption in MOFs SIFSIX-2-Cu, SIFSIX-2-Cu-i, and SIFSIX-3-Cu through computational studies
|
Guimarães, Walber Gonçalves
|
|
|
26 |
7 |
|
artikel
|
| 17 |
MEAM-based MD calculations of melting temperature for Fe
|
Jin, Hak-Son
|
|
|
26 |
7 |
|
artikel
|
| 18 |
Mechanical response of nanoporous nickel investigated using molecular dynamics simulations
|
Wu, Cheng-Da
|
|
|
26 |
7 |
|
artikel
|
| 19 |
Potential application of pristine and Al-doped graphyne-like BN nanosheet for detection of anticancer fluorouracil drug
|
Yulin, Zeng
|
|
|
26 |
7 |
|
artikel
|
| 20 |
Studies on the interfacial behavior of DPPC/DPPG mixed monolayers in the presence of fluoxetine
|
Xie, Bin
|
|
|
26 |
7 |
|
artikel
|
| 21 |
Study of p-(3-carboxy-1-adamantyl)-calix[4]arene with hydrogen bonds along the upper and lower rim by IR spectroscopy and DFT
|
Furer, V. L.
|
|
|
26 |
7 |
|
artikel
|
| 22 |
Substituted triazolo-triazine derivatives as energetic materials: a computational investigation and assessment
|
Maan, Anjali
|
|
|
26 |
7 |
|
artikel
|
| 23 |
Tautomers of homophthalic anhydride in the ground and excited electronic states: analysis through energy, hardness and vibrational signatures
|
Dey, Goutam
|
|
|
26 |
7 |
|
artikel
|
| 24 |
Theoretical determination of half-wave potentials for phenanthroline-, bipyridine-, acetylacetonate-, and glycinate-containing copper (II) complexes
|
Valdéz-Camacho, Jonathan Román
|
|
|
26 |
7 |
|
artikel
|
| 25 |
Theoretical investigation of nitrogen-rich high-energy-density materials based on furazan substituted s-triazine
|
Huang, Yan
|
|
|
26 |
7 |
|
artikel
|
| 26 |
Thermally induced stress in a nanoconfined gas medium
|
Rabani, Reza
|
|
|
26 |
7 |
|
artikel
|
| 27 |
The strategy for improving the stability of nitroform derivatives—high-energetic oxidant based on hexanitroethane
|
He, Yongli
|
|
|
26 |
7 |
|
artikel
|
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