| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A coarse-grained approach to studying the interactions of the antimicrobial peptides aurein 1.2 and maculatin 1.1 with POPG/POPE lipid mixtures
|
Balatti, G. E.
|
|
2018
|
24 |
8 |
p. 1-9
|
artikel
|
| 2 |
A computational study on the endohedral alkali metal and ion B40 nanocluster
|
Rostami, Zahra
|
|
2018
|
24 |
8 |
p. 1-7
|
artikel
|
| 3 |
A genetic algorithm survey on closed-shell atomic nitrogen clusters employing a quantum chemical approach
|
Silva, M. X.
|
|
2018
|
24 |
8 |
p. 1-12
|
artikel
|
| 4 |
A quantitative tool to establish magic number clusters, ε3, applied in small silicon clusters, Si2-11
|
Fernandes, Gabriel F. S.
|
|
2018
|
24 |
8 |
p. 1-9
|
artikel
|
| 5 |
Characterization of the interactions between coumarin-derivatives and acetylcholinesterase: Examination by NMR and docking simulations
|
Tanoli, Nazish U.
|
|
2018
|
24 |
8 |
p. 1-11
|
artikel
|
| 6 |
Chiral recognition of liquid phase dimers from gamma-valerolactone racemic mixture
|
Colombari, Felippe M.
|
|
2018
|
24 |
8 |
p. 1-9
|
artikel
|
| 7 |
Computational study of the NO, SO2, and NH3 adsorptions on fragments of 3N-graphene and Al/3N graphene
|
Song, Yao-Dong
|
|
2018
|
24 |
8 |
p. 1-10
|
artikel
|
| 8 |
Copper-catalyzed cyclopropanation reaction of but-2-ene
|
Angulo, Beatriz
|
|
2018
|
24 |
8 |
p. 1-8
|
artikel
|
| 9 |
Distributed Gaussian orbitals for the description of electrons in an external potential
|
Brooke, Léa
|
|
2018
|
24 |
8 |
p. 1-10
|
artikel
|
| 10 |
Electrical tree inhibition by SiO2/XLPE nanocomposites: insights from first-principles calculations
|
Zheng, Xiaonan
|
|
2018
|
24 |
8 |
p. 1-10
|
artikel
|
| 11 |
Electronegativity—a perspective
|
Politzer, Peter
|
|
2018
|
24 |
8 |
p. 1-8
|
artikel
|
| 12 |
Electronic and optical properties of C24, C12X6Y6, and X12Y12 (X = B, Al and Y = N, P)
|
Paul, Debolina
|
|
2018
|
24 |
8 |
p. 1-13
|
artikel
|
| 13 |
Electronic properties of FeCl3 and CrO3 interacting with GaN nanotubes from density functional calculations
|
Ribeiro, Caio Caetano
|
|
2018
|
24 |
8 |
p. 1-6
|
artikel
|
| 14 |
Elucidation of the molecular and electronic structures of some magic silver clusters Agn (n = 8, 18, 20)
|
Nhat, Pham Vu
|
|
2018
|
24 |
8 |
p. 1-14
|
artikel
|
| 15 |
Examining the reaction between antioxidant compounds and 2,2-diphenyl-1-picrylhydrazyl (DPPH) through a computational investigation
|
Maciel, Eduardo N.
|
|
2018
|
24 |
8 |
p. 1-12
|
artikel
|
| 16 |
Exploring triazine and heptazine based self assembled molecular materials through first principles investigations
|
Singhal, Ankush
|
|
2018
|
24 |
8 |
p. 1-9
|
artikel
|
| 17 |
Identification of new promising Plasmodium falciparum superoxide dismutase allosteric inhibitors through hierarchical pharmacophore-based virtual screening and molecular dynamics
|
Araujo, Janay Stefany Carneiro
|
|
2018
|
24 |
8 |
p. 1-17
|
artikel
|
| 18 |
Importance of amino acids Leu135 and Tyr236 for the interaction between EhCFIm25 and RNA: a molecular dynamics simulation study
|
Ospina-Villa, Juan David
|
|
2018
|
24 |
8 |
p. 1-13
|
artikel
|
| 19 |
Information equilibria, subsystem entanglement, and dynamics of the overall entropic descriptors of molecular electronic structure
|
Nalewajski, Roman F.
|
|
2018
|
24 |
8 |
p. 1-15
|
artikel
|
| 20 |
Molecular dynamics simulations suggest why the A2058G mutation in 23S RNA results in bacterial resistance against clindamycin
|
Kulczycka-Mierzejewska, Katarzyna
|
|
2018
|
24 |
8 |
p. 1-12
|
artikel
|
| 21 |
MP2-IQA: upscaling the analysis of topologically partitioned electron correlation
|
Silva, Arnaldo F.
|
|
2018
|
24 |
8 |
p. 1-10
|
artikel
|
| 22 |
Nitro derivatives of triazetidine: potential high energy density materials
|
Edgehouse, Katelynn J.
|
|
2018
|
24 |
8 |
p. 1-9
|
artikel
|
| 23 |
Nonlinear optical properties of aluminum nitride nanotubes doped by excess electron: a first principle study
|
Yuan, Tang-Mi
|
|
2018
|
24 |
8 |
p. 1-9
|
artikel
|
| 24 |
Quantum-chemical simulations of the hydration of Pb(II) ion: structure, hydration energies, and pKa1 value
|
Kuznetsov, Andrey M.
|
|
2018
|
24 |
8 |
p. 1-12
|
artikel
|
| 25 |
Quantum-mechanical investigation of tetrel bond characteristics based on the point-of-charge (PoC) approach
|
Ibrahim, Mahmoud A. A.
|
|
2018
|
24 |
8 |
p. 1-13
|
artikel
|
| 26 |
Reactivity of pyrazole derivatives with halomethanes: A DFT theoretical study
|
Chebbi, Monia
|
|
2018
|
24 |
8 |
p. 1-10
|
artikel
|
| 27 |
SCI: a robust and reliable density-based descriptor to determine multiple covalent bond orders
|
Huang, Ying
|
|
2018
|
24 |
8 |
p. 1-8
|
artikel
|
| 28 |
Structure and stability of propellane-like E2E2′E2′′H6$_{2}\textit {E}_{2}^{\prime }\textit {E}_{2}^{\prime \prime }\textit {H}_{6}$
|
Andres, Ann-Christin
|
|
2018
|
24 |
8 |
p. 1-7
|
artikel
|
| 29 |
The electrostatic embedding contribution to DFT calculations of ligand-amino acid residues interaction
|
Silva Ribeiro, Tamires C. da
|
|
2018
|
24 |
8 |
p. 1-8
|
artikel
|
| 30 |
The neural γ2α1β2α1β2 gamma amino butyric acid ion channel receptor: structural analysis of the effects of the ivermectin molecule and disulfide bridges
|
Ayan, Meral
|
|
2018
|
24 |
8 |
p. 1-15
|
artikel
|
| 31 |
Theoretical study on host-guest interaction between pillar[4]arene and molecules or ions
|
Shen, Chao
|
|
2018
|
24 |
8 |
p. 1-10
|
artikel
|
| 32 |
Theoretical study on the structure and reactions of uranium fluorides
|
Peluzo, Bárbara M. T. C.
|
|
2018
|
24 |
8 |
p. 1-6
|
artikel
|
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