| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio scrutiny of endohedral C20 fullerenes implanted in between gold electrodes
|
Kaur, Milanpreet
|
|
2018
|
24 |
4 |
p. 1-13
|
artikel
|
| 2 |
Ab initio study of polar and non-polar aprotic solvents effects on some 3-hydroxychromones and 3-hydroxyquinolones derivatives
|
Ndongo, Gérard A.
|
|
2018
|
24 |
4 |
p. 1-14
|
artikel
|
| 3 |
Adsorption and dissociation of sulfur-based toxic gas molecules on silicene nanoribbons: a quest for high-performance gas sensors and catalysts
|
Walia, Gurleen Kaur
|
|
2018
|
24 |
4 |
p. 1-8
|
artikel
|
| 4 |
AFD: an application for bi-molecular interaction using axial frequency distribution
|
Raza, Saad
|
|
2018
|
24 |
4 |
p. 1-8
|
artikel
|
| 5 |
Amino acid adsorption on anatase (101) surface at vacuum and aqueous solution: a density functional study
|
Liu, Liuxie
|
|
2018
|
24 |
4 |
p. 1-9
|
artikel
|
| 6 |
A molecular dynamics study on Young’s modulus and tribology of carbon nanotube reinforced styrene-butadiene rubber
|
Chawla, Raj
|
|
2018
|
24 |
4 |
p. 1-9
|
artikel
|
| 7 |
An extension of the Marcus equation: the Marcus potential energy function
|
Gutiérrez-Oliva, Soledad
|
|
2018
|
24 |
4 |
p. 1-6
|
artikel
|
| 8 |
Computational redesign of human respiratory syncytial virus epitope as therapeutic peptide vaccines against pediatric pneumonia
|
Shi, Xiangxiang
|
|
2018
|
24 |
4 |
p. 1-8
|
artikel
|
| 9 |
Conformation of graphene folding around single-walled carbon nanotubes
|
Dyer, Tom
|
|
2018
|
24 |
4 |
p. 1-7
|
artikel
|
| 10 |
DFT study of geometrical and vibrational features of a 3′,5′-deoxydisugar-monophosphate (dDSMP) DNA model in the presence of counterions and solvent
|
Minguirbara, Alain
|
|
2018
|
24 |
4 |
p. 1-16
|
artikel
|
| 11 |
DFT study of nano zinc/copper voltaic cells
|
Tillman Austin, J.
|
|
2018
|
24 |
4 |
p. 1-17
|
artikel
|
| 12 |
DFT study of the mechanisms of nonenzymatic DNA repair by phytophenolic antioxidants
|
Zerrouki, Meriem
|
|
2018
|
24 |
4 |
p. 1-12
|
artikel
|
| 13 |
Diversity and motif conservation in protein 3D structural landscape: exploration by a new multivariate simulation method
|
Joshi, Rajani R.
|
|
2018
|
24 |
4 |
p. 1-12
|
artikel
|
| 14 |
Do dihydroxymagnesium carboxylates form Grignard-type reagents? A theoretical investigation on decarboxylative fragmentation
|
Ruf, Alexander
|
|
2018
|
24 |
4 |
p. 1-8
|
artikel
|
| 15 |
Effect of grain boundary complexions on the deformation behavior of Ni bicrystal during bending creep
|
Reddy, K. Vijay
|
|
2018
|
24 |
4 |
p. 1-12
|
artikel
|
| 16 |
Exploration of selected electronic characteristics of half-sandwich organoruthenium(II) β-diketonate complexes
|
Sochorová Vokáčová, Zuzana
|
|
2018
|
24 |
4 |
p. 1-10
|
artikel
|
| 17 |
Foreword for Festschrift for Peter’s 80th birthday
|
Murray, Jane S.
|
|
2018
|
24 |
4 |
p. 1-2
|
artikel
|
| 18 |
Identification of a less toxic vinca alkaloid derivative for use as a chemotherapeutic agent, based on in silico structural insights and metabolic interactions with CYP3A4 and CYP3A5
|
Saba, Nikhat
|
|
2018
|
24 |
4 |
p. 1-14
|
artikel
|
| 19 |
Insight into the interaction mechanism of human SGLT2 with its inhibitors: 3D-QSAR studies, homology modeling, and molecular docking and molecular dynamics simulations
|
Dong, Lili
|
|
2018
|
24 |
4 |
p. 1-16
|
artikel
|
| 20 |
In silico study of carvone derivatives as potential neuraminidase inhibitors
|
Jusoh, Noorakmar
|
|
2018
|
24 |
4 |
p. 1-13
|
artikel
|
| 21 |
Insulin adsorption on functionalized silica surfaces: an accelerated molecular dynamics study
|
Nejad, Marjan A.
|
|
2018
|
24 |
4 |
p. 1-7
|
artikel
|
| 22 |
Investigation of the interactions between 1-butyl-3-methylimidazolium-based ionic liquids and isobutylene using density functional theory
|
Li, Xiaoning
|
|
2018
|
24 |
4 |
p. 1-12
|
artikel
|
| 23 |
Molecular dynamics simulation and steered molecular dynamics simulation on irisin dimers
|
Gao, Qi
|
|
2018
|
24 |
4 |
p. 1-10
|
artikel
|
| 24 |
Noble gas supported boron-pentagonal clusters B5Ngn3+: exploring the structures and bonding
|
Tan, Zhao
|
|
2018
|
24 |
4 |
p. 1-12
|
artikel
|
| 25 |
Probing the antioxidant potential of phloretin and phlorizin through a computational investigation
|
Mendes, Rodrigo A.
|
|
2018
|
24 |
4 |
p. 1-10
|
artikel
|
| 26 |
Reaction mechanism of organoselenium-catalyzed syn-dichlorination of alkenes: a DFT study
|
Fu, Lijun
|
|
2018
|
24 |
4 |
p. 1-7
|
artikel
|
| 27 |
The effect of Stone-Wales defects and roughness degree on the lubricity of graphene on gold surfaces
|
Ebrahimi, Sadollah
|
|
2018
|
24 |
4 |
p. 1-9
|
artikel
|
| 28 |
The encapsulation of the gemcitabine anticancer drug into grapheme nest: a theoretical study
|
Mlaouah, Marwa
|
|
2018
|
24 |
4 |
p. 1-9
|
artikel
|
| 29 |
Theoretical investigation of the structures and properties of CL-20/DNB cocrystal and associated PBXs by molecular dynamics simulation
|
Hang, Gui-Yun
|
|
2018
|
24 |
4 |
p. 1-10
|
artikel
|
| 30 |
Theoretical study of an anti-Markovnikov addition reaction catalyzed by β-cyclodextrin
|
Quan, Xiesi
|
|
2018
|
24 |
4 |
p. 1-10
|
artikel
|
| 31 |
Theoretical study of the electronic structure of mono-chloride of lanthanum molecule including spin-orbit coupling effect
|
Hamade, Yaman
|
|
2018
|
24 |
4 |
p. 1-13
|
artikel
|
| 32 |
Theoretical study of the heats of formation, detonation properties, and bond dissociation energies of substituted bis-1,2,4-triazole compounds
|
Bao, Fang
|
|
2018
|
24 |
4 |
p. 1-7
|
artikel
|
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