| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Application of molecular dynamics simulations to design a dual-purpose oligopeptide linker sequence for fusion proteins
|
Rezaie, Ehsan
|
|
2018
|
24 |
11 |
p. 1-8
|
artikel
|
| 2 |
A structural DFT study of MM, GG, MG, and GM alginic acid disaccharides and reactivity of the MG metallic complexes
|
Bekri, Lahcène
|
|
2018
|
24 |
11 |
p. 1-13
|
artikel
|
| 3 |
A theoretical study on the coordination behavior of some phosphoryl, carbonyl and sulfoxide derivatives in lanthanide complexation
|
Gholivand, Khodayar
|
|
2018
|
24 |
11 |
p. 1-16
|
artikel
|
| 4 |
Binding of calcium cations with three different types of oxygen-based functional groups of superplasticizers studied by atomistic simulations
|
Zhao, Hongxia
|
|
2018
|
24 |
11 |
p. 1-10
|
artikel
|
| 5 |
Can a temporary bond between dye and redox mediator increase the efficiency of p-type dye-sensitized solar cells?
|
Merker, Stefan
|
|
2018
|
24 |
11 |
p. 1-11
|
artikel
|
| 6 |
13C-1H coupling constants as a conformational tool for structural assignment of quinic and octulosonic acid
|
Hameed, Rabia
|
|
2018
|
24 |
11 |
p. 1-8
|
artikel
|
| 7 |
Cleavage of the β–O–4 bond in a lignin model compound using the acidic ionic liquid 1-H-3-methylimidazolium chloride as catalyst: a DFT mechanistic study
|
Zhu, Youtao
|
|
2018
|
24 |
11 |
p. 1-8
|
artikel
|
| 8 |
Combined QTAIM and ETS-NOCV investigation of the interactions in ClnM[PhB(NtBu)2] complexes with M = Si & Ge (n = 0), As & Sb (n = 1), Te & Po (n = 2)
|
Lakehal, Salima
|
|
2018
|
24 |
11 |
p. 1-10
|
artikel
|
| 9 |
Comparative evaluation of NANO transport properties for DNA nucleobase based molecular junction devices
|
Vohra, Rajan
|
|
2018
|
24 |
11 |
p. 1-10
|
artikel
|
| 10 |
Density functional theory studies on a non-covalent interaction system: hydrogen-bonded dimers of zoledronate
|
Liu, Qingzhu
|
|
2018
|
24 |
11 |
p. 1-16
|
artikel
|
| 11 |
Estimation of the thermal and photochemical stabilities of pheromones
|
Tomilin, F. N.
|
|
2018
|
24 |
11 |
p. 1-9
|
artikel
|
| 12 |
Gas-phase reaction of benzo[a]anthracene with hydroxyl radical in the atmosphere: products, oxidation mechanism, and kinetics
|
Dang, Juan
|
|
2018
|
24 |
11 |
p. 1-12
|
artikel
|
| 13 |
Improvement in hydrogen binding ability of closo-dicarboranes via functionalization and designing of extended frameworks
|
Pan, Sudip
|
|
2018
|
24 |
11 |
p. 1-8
|
artikel
|
| 14 |
Insight into the gas phase dissociation of CF3CH2I and its reactions with H and OH by first principles
|
Ameer, Shaan
|
|
2018
|
24 |
11 |
p. 1-9
|
artikel
|
| 15 |
Molecular dynamics study of the influence of solvents on the structure and mechanical properties of poly(vinyl alcohol) gels
|
Shi, Lixin
|
|
2018
|
24 |
11 |
p. 1-11
|
artikel
|
| 16 |
Noble gas inserted compounds of borazine and its derivative B3N3R6: structures and bonding
|
Wen, Mei
|
|
2018
|
24 |
11 |
p. 1-13
|
artikel
|
| 17 |
On the best partitioning of the density functional energy
|
Levy, Mel
|
|
2018
|
24 |
11 |
p. 1
|
artikel
|
| 18 |
Pharmacophore and molecular dynamics based activity profiling of natural products for kinases involved in lung cancer
|
Singh, Pankaj Kumar
|
|
2018
|
24 |
11 |
p. 1-13
|
artikel
|
| 19 |
Pharmacophore modeling, docking and molecular dynamics to identify Leishmania major farnesyl pyrophosphate synthase inhibitors
|
Oliveira, Larissa de Mattos
|
|
2018
|
24 |
11 |
p. 1-12
|
artikel
|
| 20 |
Regioselectivity, stereoselectivity, and molecular mechanism of [3 + 2] cycloaddition reactions between 2-methyl-1-nitroprop-1-ene and (Z)-C-aryl-N-phenylnitrones: a DFT computational study
|
Dresler, Ewa
|
|
2018
|
24 |
11 |
p. 1-12
|
artikel
|
| 21 |
Sensor applications of polypyrrole for oxynitrogen analytes: a DFT study
|
Wasim, Fatima
|
|
2018
|
24 |
11 |
p. 1-14
|
artikel
|
| 22 |
The effect of DNA backbone on the triplet mechanism of UV-induced thymine-thymine (6–4) dimer formation
|
Wang, Xingyong
|
|
2018
|
24 |
11 |
p. 1-9
|
artikel
|
| 23 |
Theoretical investigation of the mechanism for the reductive dehalogenation of methyl halides mediated by the CoI-based compounds cobalamin and cobaloxime
|
Terán, Julio E.
|
|
2018
|
24 |
11 |
p. 1-11
|
artikel
|
| 24 |
Theoretical investigation of the regioselective ring opening of 2-methylaziridine. Lewis acid effect
|
Cherni, Emna
|
|
2018
|
24 |
11 |
p. 1-14
|
artikel
|
| 25 |
Zintl superalkalis as building blocks of supersalts
|
Reddy, G. Naaresh
|
|
2018
|
24 |
11 |
p. 1-13
|
artikel
|
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