| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A computational study on the insertion of CO2 into (PSiP)palladium allyl σ-bond
|
Wang, Qin
|
|
2015
|
21 |
5 |
p. 1-7
|
artikel
|
| 2 |
Addition of ethylene to a π-conjugated two-dimensional nickel-based organometallic framework with implications for olefin separation
|
Moncho, Salvador
|
|
2015
|
21 |
5 |
p. 1-9
|
artikel
|
| 3 |
Adsorption of carbon monoxide on the pristine, B- and Al-doped C3N nanosheets
|
Pashangpour, Mansoureh
|
|
2015
|
21 |
5 |
p. 1-7
|
artikel
|
| 4 |
A theoretical study of the unfolding pathway of reduced Human serum albumin
|
Paris, Guillaume
|
|
2015
|
21 |
5 |
p. 1-8
|
artikel
|
| 5 |
A theoretical study on the strength of the C–NO2 bond and ring strain upon the formation of the intermolecular H-bonding interaction between HF and nitro group in nitrocyclopropane, nitrocyclobutane, nitrocyclopentane or nitrocyclohexane
|
Qiu, Wei
|
|
2015
|
21 |
5 |
p. 1-9
|
artikel
|
| 6 |
Bacterial nitric oxide reductase: a mechanism revisited by an ONIOM (DFT:MM) study
|
Attia, Amr A. A.
|
|
2015
|
21 |
5 |
p. 1-12
|
artikel
|
| 7 |
Brazilian symposium of theoretical chemistry (SBQT2013)
|
Borges, Itamar
|
|
2015
|
21 |
5 |
p. 1
|
artikel
|
| 8 |
Comparison of halogen bonds in M−X⋯N contacts (M=C, Si, Ge and X=Cl, Br)
|
Jahromi, Hossein Jalali
|
|
2015
|
21 |
5 |
p. 1-9
|
artikel
|
| 9 |
Conformational behavior of polyalanine peptides with and without protecting groups of varying chain lengths: population of PP-II structure!
|
Nandel, Fateh S.
|
|
2015
|
21 |
5 |
p. 1-12
|
artikel
|
| 10 |
Conformational stability of PCID2 upon DSS1 binding with molecular dynamics simulation
|
Liu, Qianjun
|
|
2015
|
21 |
5 |
p. 1-9
|
artikel
|
| 11 |
Curcumin and hydroxamate-derivative (PCI-34058) interfere with histone deacetylase I catalytic core Asp-His charge relay system: atomistic simulation studies
|
Omotuyi, I. O.
|
|
2015
|
21 |
5 |
p. 1-8
|
artikel
|
| 12 |
Development of a coarse-grained α-chitin model on the basis of MARTINI forcefield
|
Yu, Zechuan
|
|
2015
|
21 |
5 |
p. 1-9
|
artikel
|
| 13 |
DFT study of zinc, cadmium, mercury, copper, silver, and gold complexes of 21,23-dioxaporphyrin and one-dimensional arrays of those complexes
|
Castillo, Ulises Jiménez
|
|
2015
|
21 |
5 |
p. 1-11
|
artikel
|
| 14 |
Effects on lipid bilayer and nitrogen distribution induced by lateral pressure
|
Wang, Yu
|
|
2015
|
21 |
5 |
p. 1-6
|
artikel
|
| 15 |
Energetic salts from nitroformate ion
|
Jadhav, Pandurang M.
|
|
2015
|
21 |
5 |
p. 1-5
|
artikel
|
| 16 |
Explore the reaction mechanism of the Maillard reaction: a density functional theory study
|
Ren, Ge-Rui
|
|
2015
|
21 |
5 |
p. 1-17
|
artikel
|
| 17 |
How Y357F, Y276F mutants affect the methylation activity of PRDM9: QM/MM MD and free energy simulations
|
Chu, Yuzhuo
|
|
2015
|
21 |
5 |
p. 1-10
|
artikel
|
| 18 |
In-silico analysis of the structure and binding site features of an α-expansin protein from mountain papaya fruit (VpEXPA2), through molecular modeling, docking, and dynamics simulation studies
|
Gaete-Eastman, Carlos
|
|
2015
|
21 |
5 |
p. 1-12
|
artikel
|
| 19 |
Interaction of OH− with xylan and its hydrated complexes: structures and molecular dynamics study using elongation method
|
Jin, Lin
|
|
2015
|
21 |
5 |
p. 1-10
|
artikel
|
| 20 |
Interfacial adhesion between functionalized polyethylene surface and graphene via molecular dynamic simulation
|
Nikkhah, S. Javan
|
|
2015
|
21 |
5 |
p. 1-12
|
artikel
|
| 21 |
Mechanisms for the synthesis of conjugated enynes from diphenylacetylene and trimethylsilylacetylene catalyzed by a nickel(0) complex: DFT study of ligand-controlled selectivity
|
Huang, Cheng
|
|
2015
|
21 |
5 |
p. 1-15
|
artikel
|
| 22 |
Molecular stacking character and charge transport properties of tetrabenzoheptacenes derivatives: the effects of nitrogen doping and phenyl substitution
|
Guan, Lin
|
|
2015
|
21 |
5 |
p. 1-9
|
artikel
|
| 23 |
On the interactions of leflunomide and teriflunomide within receptor cavity — NMR studies and energy calculations
|
Kujawski, Jacek
|
|
2015
|
21 |
5 |
p. 1-12
|
artikel
|
| 24 |
Parameterization for molecular Gaussian surface and a comparison study of surface mesh generation
|
Liu, Tiantian
|
|
2015
|
21 |
5 |
p. 1-14
|
artikel
|
| 25 |
Quantum chemical study of the isomerization of 24-methylenecycloartanol, a potential marker of olive oil refining
|
Wedler, Henry B.
|
|
2015
|
21 |
5 |
p. 1-4
|
artikel
|
| 26 |
Retention-time prediction for polycyclic aromatic compounds in reversed-phase capillary electro-chromatography
|
Feenstra, Peter
|
|
2015
|
21 |
5 |
p. 1-9
|
artikel
|
| 27 |
Rovibrational energy and spectroscopic constant calculations of complexes pairing via dihydrogen bonds
|
Solimannejad, Mohammad
|
|
2015
|
21 |
5 |
p. 1-6
|
artikel
|
| 28 |
Screening of novel inhibitors targeting lactate dehydrogenase A via four molecular docking strategies and dynamics simulations
|
Sun, Rong
|
|
2015
|
21 |
5 |
p. 1-14
|
artikel
|
| 29 |
Theoretical study of spectroscopic constants and anharmonic force field of SiF2
|
Li, Jing
|
|
2015
|
21 |
5 |
p. 1-6
|
artikel
|
| 30 |
The reactivity of phenancyl bromide under β-cyclodextrin as supramolecular catalyst: a computational survey
|
Wan, Yali
|
|
2015
|
21 |
5 |
p. 1-7
|
artikel
|
| 31 |
Time-dependent density functional theory calculations of the solvatochromism of some azo sulfonamide fluorochromes
|
Krawczyk, Przemysław
|
|
2015
|
21 |
5 |
p. 1-18
|
artikel
|
| 32 |
Understanding the role of the trifluoromethyl group in reactivity and regioselectivity in [3+2] cycloaddition reactions of enol acetates with nitrones. A DFT study
|
Layeb, Hatem
|
|
2015
|
21 |
5 |
p. 1-9
|
artikel
|
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