| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A general RNA force field: comprehensive analysis of energy minima of molecular fragments of RNA
|
Yuan, Yongna
|
|
|
27 |
5 |
|
artikel
|
| 2 |
Cage-like La4B24 and Core-Shell La4B290/+/− : perfect spherically aromatic tetrahedral metallo-borospherenes
|
Lu, Xiao-Qin
|
|
|
27 |
5 |
|
artikel
|
| 3 |
Capture of acidic gas molecules in metallic nanopillar array surfaces
|
Kuo, Jenn-Kun
|
|
|
27 |
5 |
|
artikel
|
| 4 |
Computational structural, electronic and optical properties of the palmitic acid in its C form
|
Santos, J. G. S.
|
|
|
27 |
5 |
|
artikel
|
| 5 |
Computational study of the effect of π-spacers on the optoelectronic properties of carbazole-based organic dyes
|
Ennehary, Sliman
|
|
|
27 |
5 |
|
artikel
|
| 6 |
Deciphering the selective binding mechanisms of anaplastic lymphoma kinase–derived neuroblastoma tumor neoepitopes to human leukocyte antigen
|
Tian, Wenchao
|
|
|
27 |
5 |
|
artikel
|
| 7 |
Density functional theory study on the influence of tension and compression deformation on the electrical and phonon properties of monolayer and bilayer graphene
|
Wei, Lin
|
|
|
27 |
5 |
|
artikel
|
| 8 |
DFT and TD-DFT study on quadratic NLO response and optoelectronic activity in novel Y-shaped imidazole-based push-pull chromophores
|
Kara Zaitri, Lamia
|
|
|
27 |
5 |
|
artikel
|
| 9 |
DFT investigation of solvent, substituent, and catalysis effects on the intramolecular Diels-Alder reaction
|
Gara, Rayene
|
|
|
27 |
5 |
|
artikel
|
| 10 |
Effects of cholesterol on chlorzoxazone translocation across POPC bilayer
|
Yuan, Jing
|
|
|
27 |
5 |
|
artikel
|
| 11 |
Experimental and DFT investigation of structure and IR spectra of H-bonded associates of p-(3-carboxy-1-adamantyl)thiacalix[4]arene
|
Furer, Victor L.
|
|
|
27 |
5 |
|
artikel
|
| 12 |
First-principles calculations of effects of pressure on paramagnetic, ferromagnetic, and antiferromagnetic spin-web Cu3TeO6
|
Du, Yi-Hua
|
|
|
27 |
5 |
|
artikel
|
| 13 |
σ-Hole and σ-lump interactions between gold clusters Aun (n = 2–8) and benzene
|
Zhao, Qiang
|
|
|
27 |
5 |
|
artikel
|
| 14 |
H2S adsorption on pristine and metal-decorated (8, 0) SWCNT: a first principle study
|
Shiri, Faezeh
|
|
|
27 |
5 |
|
artikel
|
| 15 |
Interpretation of photoelectron spectra of CoGen− (n = 4, 5) clusters by multiconfigurational RASPT2 calculations
|
Tran, Van Tan
|
|
|
27 |
5 |
|
artikel
|
| 16 |
Investigation of tautomerism of 1,3,5-triazine derivative, stability, and acidity of its tautomers from density functional theory
|
Bede, Lucie Affoue
|
|
|
27 |
5 |
|
artikel
|
| 17 |
Modeling the aluminum-doped and single vacancy blue phosphorene interactions with molecules: a density functional theory study
|
Corona-García, C. A.
|
|
|
27 |
5 |
|
artikel
|
| 18 |
Molecular modeling and molecular dynamics simulation studies on thyroid hormone receptor from Rattus norvegicus: role of conserved water molecules
|
Mukherjee, Soumita
|
|
|
27 |
5 |
|
artikel
|
| 19 |
Molecular simulations of the adsorption and separation of hydrogen sulfide, carbon dioxide, methane, and nitrogen and their binary mixtures (H2S/CH4), (CO2/CH4) on NUM-3a metal-organic frameworks
|
Amouzad Khalili, Azita
|
|
|
27 |
5 |
|
artikel
|
| 20 |
Multi-conformation representation of Mpro identifies promising candidates for drug repurposing against COVID-19
|
Paul, Debarati
|
|
|
27 |
5 |
|
artikel
|
| 21 |
Novel 2D allotropic forms and nanoflakes of silicon, phosphorus, and germanium: a computational study
|
de la Garza, Cesar Gabriel Vera
|
|
|
27 |
5 |
|
artikel
|
| 22 |
Optimizing a coarse-grained space for approximate normal-mode vibrations of molecular heterodimers
|
Isogai, Makoto
|
|
|
27 |
5 |
|
artikel
|
| 23 |
Partial charges for molecular-mechanical models of heterocyclic compounds: pyridine nitrogen
|
Nikitin, Alexei
|
|
|
27 |
5 |
|
artikel
|
| 24 |
Shape transition and coalescence of Au islands on Ag (110) by molecular dynamics simulation
|
Eddiai, F.
|
|
|
27 |
5 |
|
artikel
|
| 25 |
Solvent effects on host-guest residence time and kinetics: further insights from metadynamics simulation of Toussaintine-A unbiding from chitosan nanoparticle
|
Shadrack, Daniel M
|
|
|
27 |
5 |
|
artikel
|
| 26 |
Substitution effects on novel bicyclo[2.2.1]hepta-7-silylenes by DFT
|
Abedini, Nastaran
|
|
|
27 |
5 |
|
artikel
|
| 27 |
The branching angle effect on the properties of rigid dendrimers studied by Monte Carlo simulation
|
Peng, Xiangyao
|
|
|
27 |
5 |
|
artikel
|
| 28 |
Theoretical insight into the hybridization effect of donor and acceptor atoms on the cooperativity of C–H···N hydrogen bonds
|
Ghaffari, Mojtaba
|
|
|
27 |
5 |
|
artikel
|
| 29 |
Theoretical studies on the mechanism of Pd2+-catalyzed regioselective C-H alkylation of indole with MesICH2CF3OTf
|
Shi, Yao
|
|
|
27 |
5 |
|
artikel
|
| 30 |
Theoretical study on water behavior on the copper surfaces
|
Hou, Xuejie
|
|
|
27 |
5 |
|
artikel
|
| 31 |
Thermodynamic stability, structural and electronic properties for the C20-nAln heterofullerenes (n = 1–5): a DFT study
|
Hassanpour, Akbar
|
|
|
27 |
5 |
|
artikel
|
| 32 |
The structural, electronic, and optical properties of hydrofluorinated germanene (GeH1-xFx): a first-principles study
|
Kumar, V.
|
|
|
27 |
5 |
|
artikel
|
| 33 |
Understanding the Fe-CO bond through the electronic structure of Fem+(CO)6-nLn, m = 2, 3, n = 0–3, L = Cl−, Br−, H2O or NH3
|
Pelegrini, M.
|
|
|
27 |
5 |
|
artikel
|
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