| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
An integrated ligand-based modelling approach to explore the structure-property relationships of influenza endonuclease inhibitors
|
Amin, Sk. Abdul
|
|
2017
|
28 |
6 |
p. 1663-1678
|
artikel
|
| 2 |
Asymmetric triiodide-diiodine interactions in the crystal of (Z)-4-chloro-5-((2-((4-chloro-5H-1,2,3-dithiazol-5-ylidene)amino)phenyl)amino)-1,2,3-dithiazol-1-ium oligoiodide
|
Bol’shakov, O.I.
|
|
2017
|
28 |
6 |
p. 1927-1934
|
artikel
|
| 3 |
A theoretical study on synthesis mechanisms of α,β-unsaturated carbon γ-amino ester catalyzed by PPh3
|
Xu, Hao
|
|
2017
|
28 |
6 |
p. 1959-1968
|
artikel
|
| 4 |
A theoretical study on the electronic sensitivity of the pristine and Al-doped B24N24 nanoclusters to F2CO and Cl2CO gases
|
Nejati, Kamellia
|
|
2017
|
28 |
6 |
p. 1919-1926
|
artikel
|
| 5 |
A theoretical study on the hydrogen storage properties of planar (AlN)n clusters (n = 3-5)
|
Guo, Chen
|
|
2017
|
28 |
6 |
p. 1717-1722
|
artikel
|
| 6 |
Bonding interactions in oxydiacetate and thiodiacetate cobalt(II) and nickel(II) complexes
|
Tesmar, Aleksandra
|
|
2017
|
28 |
6 |
p. 1723-1730
|
artikel
|
| 7 |
Charge density studies of an inorganic-organic hybrid p-phenylenediammonium tetrachlorocuprate
|
Gajda, Roman
|
|
2017
|
28 |
6 |
p. 1607-1622
|
artikel
|
| 8 |
Chlorofluorofullerenes (CFFs)
|
Anafcheh, Maryam
|
|
2017
|
28 |
6 |
p. 1707-1716
|
artikel
|
| 9 |
Computational studies on the mechanism and selectivity of Al8O12 nanocluster for different elimination reactions
|
Biswas, Santu
|
|
2017
|
28 |
6 |
p. 1895-1906
|
artikel
|
| 10 |
Computational study on the mechanism and kinetics of Cl-initiated oxidation of ethyl acrylate
|
Zhang, Shiqing
|
|
2017
|
28 |
6 |
p. 1831-1842
|
artikel
|
| 11 |
Constructing a novel nonlinear optical materials: substituents and heteroatoms in π-π systems effect on the first hyperpolarizability
|
Song, Yao-Dong
|
|
2017
|
28 |
6 |
p. 1623-1630
|
artikel
|
| 12 |
DFT-based investigation on adsorption of methane on pristine and defected graphene
|
Anithaa, V. S.
|
|
2017
|
28 |
6 |
p. 1935-1952
|
artikel
|
| 13 |
DFT computational studies, biological and antioxidant activities, and kinetic of thermal decomposition of 1,10-phenanthroline lanthanide complexes
|
Taha, Ziyad A.
|
|
2017
|
28 |
6 |
p. 1907-1918
|
artikel
|
| 14 |
DFT studies on the acid-catalyzed Curtius reaction: the Schmidt reaction
|
Kakkar, Rita
|
|
2017
|
28 |
6 |
p. 1743-1756
|
artikel
|
| 15 |
DFT study of structural and electronic properties of gallic acid and its anions in gas phase and in aqueous solution
|
Badhani, Bharti
|
|
2017
|
28 |
6 |
p. 1789-1802
|
artikel
|
| 16 |
Effect of halogen bonding on supramolecular assembly and photophysical properties of diaryl oxalates
|
Wu, Dong-En
|
|
2017
|
28 |
6 |
p. 1731-1742
|
artikel
|
| 17 |
Exploring the impacts of the vinylogous anomeric effect on the synchronous early and late transition states of the hydrogen molecule elimination reactions of cis-3,6-dihalocyclohexa-1,4-dienes
|
Asgari, Mahdieh
|
|
2017
|
28 |
6 |
p. 1803-1814
|
artikel
|
| 18 |
In silico studies of the magnetic octahedral B6− cluster—nitric oxide and [B6−–NO]−–O2 interactions
|
Chigo-Anota, E.
|
|
2017
|
28 |
6 |
p. 1757-1764
|
artikel
|
| 19 |
Interplay of thermochemistry and Structural Chemistry, the journal (Volume 27, 2016, Issues 5 and 6) and the discipline
|
Ponikvar-Svet, Maja
|
|
2017
|
28 |
6 |
p. 1981-1988
|
artikel
|
| 20 |
Lewis acid-base behavior of hypervalent halogen fluorides in gas phase
|
Buralli, Gabriel J.
|
|
2017
|
28 |
6 |
p. 1823-1830
|
artikel
|
| 21 |
Mechanism study on the copper-free click reaction of a coumarin-conjugated cyclooctyne
|
Ghandiyar, Setayesh
|
|
2017
|
28 |
6 |
p. 1969-1979
|
artikel
|
| 22 |
Mn@B3N3Si8+: a stable singlet manganese-doped hetero-atom-mixed silicon fullerene
|
Pham, Hung Tan
|
|
2017
|
28 |
6 |
p. 1887-1893
|
artikel
|
| 23 |
Molecular dynamics simulation studies of the ε-CL-20/HMX co-crystal-based PBXs with HTPB
|
Wang, Xiao Jiao
|
|
2017
|
28 |
6 |
p. 1645-1651
|
artikel
|
| 24 |
Molecular recognition of cyclodecapeptides to ibuprofen and naproxen enantiomers: a theoretical study
|
Li, Xue
|
|
2017
|
28 |
6 |
p. 1631-1644
|
artikel
|
| 25 |
Noncovalent interactions of free-base phthalocyanine with elongated fullerenes as carbon nanotube models
|
Chávez-Colorado, Eduardo
|
|
2017
|
28 |
6 |
p. 1765-1773
|
artikel
|
| 26 |
Pnicogen bond interaction between PF2Y (Y = –C☰N, –N☰C) with NH3, CH3OH, H2O, and HF molecules
|
Abroushan, Eslam
|
|
2017
|
28 |
6 |
p. 1843-1851
|
artikel
|
| 27 |
Rapid insight into C60 influence on biological functions of proteins
|
Giełdoń, A.
|
|
2017
|
28 |
6 |
p. 1775-1788
|
artikel
|
| 28 |
Strength of Si–H ⋯ B charge-inverted hydrogen bonds in 1-silacyclopent-2-enes and 1-silacyclohex-2-enes
|
Jabłoński, Mirosław
|
|
2017
|
28 |
6 |
p. 1697-1706
|
artikel
|
| 29 |
Structural characteristics of cyclopentane-modified peptide nucleic acids from molecular dynamics simulations
|
Manukyan, Anna K.
|
|
2017
|
28 |
6 |
p. 1853-1885
|
artikel
|
| 30 |
The effects of single-walled carbon nanotubes (SWCNTs) on the structure and function of human serum albumin (HSA): Molecular docking and molecular dynamics simulation studies
|
Sahihi, Mehdi
|
|
2017
|
28 |
6 |
p. 1815-1822
|
artikel
|
| 31 |
Theoretical investigation for the reaction of N2O with CO catalyzed by Pt-Graphene
|
Tong, Yongchun
|
|
2017
|
28 |
6 |
p. 1679-1685
|
artikel
|
| 32 |
Theoretical investigation on the performance of simple and doped graphenes for the surface adsorption of various ions and water desalination
|
Tavakol, Hossein
|
|
2017
|
28 |
6 |
p. 1687-1695
|
artikel
|
| 33 |
Thermodynamic and orbital studies of the reactivity of amidine with phosphoryl chloride and thionyl chloride
|
Bourkhis, Maroua
|
|
2017
|
28 |
6 |
p. 1953-1958
|
artikel
|
| 34 |
Two small molecular propellers and their rotational potential energy surfaces
|
Hurst, M. Owen
|
|
2017
|
28 |
6 |
p. 1653-1662
|
artikel
|
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