| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
An analysis of structural phase transition and allied properties of cubic ReN and MoN compounds
|
Sarwan, Madhu
|
|
|
27 |
1 |
|
artikel
|
| 2 |
A theoretical investigation into the cooperativity effect on the TNT melting point under external electric field
|
Ren, Fu-de
|
|
|
27 |
1 |
|
artikel
|
| 3 |
Computational study of IR, Raman, and NMR spectra of 4-methylmethcathinone drug
|
Minaeva, Valentina
|
|
|
27 |
1 |
|
artikel
|
| 4 |
Exploring the optoelectronic and third-order nonlinear optical susceptibility of cross-shaped molecules: insights from molecule to material level
|
Shehzad, Rao Aqil
|
|
|
27 |
1 |
|
artikel
|
| 5 |
Gaseous complex hydrides NaMH4 and Na2MH5 (M = B, Al) as hydrogen storage materials: a quantum chemical study
|
Tsere, Melkizedeck H.
|
|
|
27 |
1 |
|
artikel
|
| 6 |
Investigation of Alpinia calcarata constituent interactions with molecular targets of rheumatoid arthritis: docking, molecular dynamics, and network approach
|
Erusappan, Thamizharasi
|
|
|
27 |
1 |
|
artikel
|
| 7 |
Molecular spectroscopy and electro-optical effect of I52 liquid crystal molecules studied under the influence of an external electric field (THz): a theoretical approach
|
Kumar, Narinder
|
|
|
27 |
1 |
|
artikel
|
| 8 |
Polythiophene derivatives as chemical sensors: a DFT study on the influence of side groups
|
Barboza, Bruno Hori
|
|
|
27 |
1 |
|
artikel
|
| 9 |
Pressure effects on electronic, elastic, and vibration properties of metallic antiperovskite PbNCa3 by ab initio calculations
|
Ciftci, Yasemin O.
|
|
|
27 |
1 |
|
artikel
|
| 10 |
Role of hydrogen bonds and weak non-covalent interactions in the supramolecular assembly of 9-hydroxyeucaliptol: crystal structure, Hirshfeld surface analysis, and DFT calculations
|
Galvez, Carolina E.
|
|
|
27 |
1 |
|
artikel
|
| 11 |
Role of the base Cs2CO3 on the palladium-catalyzed intramolecular cyclization of two bromoindole derivatives to yield paullone-type products
|
Velásquez, Carlos A.
|
|
|
27 |
1 |
|
artikel
|
| 12 |
Structural and mechanical properties of antimonene monolayers doped with transition metals: a DFT-based study
|
Aghdasi, Peyman
|
|
|
27 |
1 |
|
artikel
|
| 13 |
The conversion of l-lysine into l-β-lysine: the role of 5′-deoxyadenosyl radical and water—a DFT study
|
Thuy, Phan Thi
|
|
|
27 |
1 |
|
artikel
|
| 14 |
Theoretical and experimental study of guar gum sulfation
|
Kazachenko, Aleksandr S.
|
|
|
27 |
1 |
|
artikel
|
| 15 |
Theoretical assessment of calix[4]arene-N-β-ketoimine (n=1–4) derivatives: Conformational studies, optoelectronic, and sensing of Cu2+cation
|
Gassoumi, B.
|
|
|
27 |
1 |
|
artikel
|
| 16 |
Theoretical insight on effect of DMSO-acetonitrile co-solvent on the formation of CL-20/HMX cocrystal explosive
|
Zhang, Yiwei
|
|
|
27 |
1 |
|
artikel
|
| 17 |
Unravelling the molecular effect of ocellatin-1, F1, K1 and S1, the frog-skin antimicrobial peptides to enhance its therapeutics—quantum and molecular mechanical approaches
|
Sekar, P. Chandra
|
|
|
27 |
1 |
|
artikel
|
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