| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A DFT study on the photoelectric properties of rubrene and its derivatives
|
Zhang, Manman
|
|
|
26 |
2 |
|
artikel
|
| 2 |
A DFT study on the reaction mechanism of enantioselective reduction of ketones with borane catalyzed by a B-methoxy-oxazaborolidine catalyst derived from (–)-β-pinene
|
Kettouche, Hichem Sadrik
|
|
|
26 |
2 |
|
artikel
|
| 3 |
A first principle study of the structural, electronic, and temperature-dependent thermodynamic properties of graphene/MoS2 heterostructure
|
Hossain, Md. Tanver
|
|
|
26 |
2 |
|
artikel
|
| 4 |
Asymmetric ligand binding in homodimeric Enterobacter cloacae nitroreductase yields the Michaelis complex for nitroaromatic substrates
|
Christofferson, Andrew J.
|
|
|
26 |
2 |
|
artikel
|
| 5 |
Atomic-level reconstruction of biomolecules by a rigid-fragment- and local-frame-based (RF-LF) strategy
|
Li, Min
|
|
|
26 |
2 |
|
artikel
|
| 6 |
DFT mechanistic studies on the regio-, stereo-, and enantio-selectivity of 1,3 dipolar cycloadditions of quinolinium imides with olefins, maleimides, and benzynes for the synthesis of fused N,N′-heterocycles
|
Umar, Abdul Rashid
|
|
|
26 |
2 |
|
artikel
|
| 7 |
Dynamic fluxionality of ternary Mg2BeB8 cluster: a nanocompass
|
Zhang, Xiao-Ying
|
|
|
26 |
2 |
|
artikel
|
| 8 |
Exploiting σ-hole interaction to design small uncharged ligand molecules to stabilize G-quadruplex-DNA: a computational study
|
Si, Mrinal Kanti
|
|
|
26 |
2 |
|
artikel
|
| 9 |
Exploring the binding modes of cordycepin to human adenosine deaminase 1 (ADA1) compared to adenosine and 2’-deoxyadenosine
|
Niramitranon, Jitti
|
|
|
26 |
2 |
|
artikel
|
| 10 |
In silico prediction of a new lead compound targeting enolase of trypanosomatids through structure-based virtual screening and molecular dynamic studies
|
Vidhya, V. M.
|
|
|
26 |
2 |
|
artikel
|
| 11 |
Investigation of electronic, magnetic, elastic, mechanical, thermodynamic, and thermoelectronic properties of Mn2PtV Heusler alloy: ab initio study
|
Dar, Sajad Ahmad
|
|
|
26 |
2 |
|
artikel
|
| 12 |
Low-temperature dependence on the THz spectrum of CL-20/TNT energetic cocrystal by molecular dynamics simulations
|
Shi, Lu
|
|
|
26 |
2 |
|
artikel
|
| 13 |
Molecular dynamics and binding energy analysis of Vatairea guianensis lectin: a new tool for cancer studies
|
Cavada, Benildo Sousa
|
|
|
26 |
2 |
|
artikel
|
| 14 |
Screening of functional monomers and solvents for the molecular imprinting of paclitaxel separation: a theoretical study
|
Wang, Lingling
|
|
|
26 |
2 |
|
artikel
|
| 15 |
The effect of group-substitution on the sensitization properties of alkynylrhenium(I) tricarbonyl diimine complexes adsorbed to TiO2(101) film surface: a theoretical study
|
Zhang, Ting-Ting
|
|
|
26 |
2 |
|
artikel
|
| 16 |
Theoretical study of glycine amino acid adsorption on graphene oxide
|
Rossi-Fernández, Ana C.
|
|
|
26 |
2 |
|
artikel
|
| 17 |
Theoretical study of intramolecular hydrogen bond in selected symmetric “proton sponges” on the basis of DFT and CPMD methods
|
Jezierska, Aneta
|
|
|
26 |
2 |
|
artikel
|
| 18 |
Theoretical study on noncovalent interaction of molecular tweezers by Zn(II) salphen-azo-crown ether triads receptor
|
Li, Hui
|
|
|
26 |
2 |
|
artikel
|
| 19 |
Transit of Procaspase-9 towards its activation. New mechanistic insights from molecular dynamics simulations
|
Gasperin-Sánchez, Humberto
|
|
|
26 |
2 |
|
artikel
|
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