| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Adsorption of molecular hydrogen on inorganometallic complexes B2H4M (M=Li, Be, Sc, Ti, V)
|
Konda, Ravinder
|
|
2018
|
29 |
6 |
p. 1593-1599
|
artikel
|
| 2 |
A mechanistic MEDT study of the competitive catalysed [4+2] and [2+2] cycloaddition reactions between 1-methyl-1-phenylallene and methyl acrylate: the role of Lewis acid on the mechanism and selectivity
|
Barama, Leila
|
|
2018
|
29 |
6 |
p. 1709-1721
|
artikel
|
| 3 |
A seed-based structural model for constructing rhombic quasilattice with 7-fold symmetry
|
Ajlouni, Rima
|
|
2018
|
29 |
6 |
p. 1875-1883
|
artikel
|
| 4 |
A theoretical prediction about harnessing ESPT process for HBO derivatives
|
Lu, Xuemei
|
|
2018
|
29 |
6 |
p. 1655-1661
|
artikel
|
| 5 |
Chemometric outlook on correlations between retention parameters of polar and semipolar HPLC columns and physicochemical characteristics of ampholytic substances of biological and pharmaceutical relevance
|
Judycka, Urszula
|
|
2018
|
29 |
6 |
p. 1839-1844
|
artikel
|
| 6 |
Combining ligand-based and structure-based drug design approaches to study the structure-activity relationships of a β-carboline derivative series
|
Akabli, T.
|
|
2018
|
29 |
6 |
p. 1637-1645
|
artikel
|
| 7 |
Complexation reactions, electronic properties, and reactivity descriptors of cysteamine-based ligands in aqueous solution: a PCM/DFT study
|
Yasarawan, Nuttawisit
|
|
2018
|
29 |
6 |
p. 1723-1737
|
artikel
|
| 8 |
Conformational analysis of ticagrelor: effect of noncovalent interaction on conformational population
|
Fan, Qiangwen
|
|
2018
|
29 |
6 |
p. 1663-1670
|
artikel
|
| 9 |
Coordination of N2 ligands to lanthanum: the complexes La (N2)1–8
|
Kovács, Attila
|
|
2018
|
29 |
6 |
p. 1825-1837
|
artikel
|
| 10 |
Crystal structures and anti-breast cancer activities of two new coordination polymers [Co2(bpdc)2(bibt)1.5](H2O)2 and [Gd(bpdc)2(Hbpp)](H2O)3
|
Peng, Jian-Heng
|
|
2018
|
29 |
6 |
p. 1671-1675
|
artikel
|
| 11 |
DFT/TD-DFT study on halogen doping and solvent contributions to the structural and optoelectronic properties of poly[3,6-carbazole] and poly[indolo(3,2-b)-carbazole]
|
Gopalakrishnan, S.
|
|
2018
|
29 |
6 |
p. 1775-1796
|
artikel
|
| 12 |
Discovery and design of new PI3K inhibitors through pharmacophore-based virtual screening, molecular docking, and binding free energy analysis
|
Peddi, Saikiran Reddy
|
|
2018
|
29 |
6 |
p. 1753-1766
|
artikel
|
| 13 |
Electronic and optical properties of edge modified peritetracene: a DFT study
|
Shanmugam, Sangavi
|
|
2018
|
29 |
6 |
p. 1853-1865
|
artikel
|
| 14 |
Exploring and elaborating the excited state mechanism of a novel AIE material 2-(5-(4-carboxyphenyl)-2-hydroxyphenyl)benzothiazole
|
Zhang, Qiaoli
|
|
2018
|
29 |
6 |
p. 1767-1773
|
artikel
|
| 15 |
Fabrication of a microporous Dy(III)-organic framework with polar channels for 5-Fu (fluorouracil) delivery and inhibiting human brain tumor cells
|
Chen, Lei
|
|
2018
|
29 |
6 |
p. 1885-1891
|
artikel
|
| 16 |
Fluorine-functionalized nanoporous graphene as an effective membrane for water desalination
|
Jafarzadeh, Roghayeh
|
|
2018
|
29 |
6 |
p. 1845-1852
|
artikel
|
| 17 |
Functionalized single-walled carbon nanotube for ketamine sensing: DFT and MD studies
|
Zhiani, Rahele
|
|
2018
|
29 |
6 |
p. 1807-1815
|
artikel
|
| 18 |
Gas-sensing properties of armchair silicene nanoribbons towards carbon-based gases with single-molecule resolution
|
Walia, Gurleen Kaur
|
|
2018
|
29 |
6 |
p. 1893-1902
|
artikel
|
| 19 |
Influence of the heteroatom on the structure, bonding and ring strain of a series of three-membered rings containing a second, third, fourth and fifth row elements: a theoretical investigation
|
Romero, Angel H.
|
|
2018
|
29 |
6 |
p. 1623-1636
|
artikel
|
| 20 |
Investigation of indirubin derivatives: a combination of 3D-QSAR, molecular docking, and ADMET towards the design of new DRAK2 inhibitors
|
Aouidate, Adnane
|
|
2018
|
29 |
6 |
p. 1609-1622
|
artikel
|
| 21 |
Light-dependent isomeric effects of polycyclic aromatic hydrocarbons on the predication of DNA cleavage factor efficiency
|
Woods, Shawnta D.
|
|
2018
|
29 |
6 |
p. 1697-1707
|
artikel
|
| 22 |
Paradigms and paradoxes: Hess’ law and the thermodynamic validity of Jolly’s method for estimating bond dissociation energies
|
Spera, Drew Z.
|
|
2018
|
29 |
6 |
p. 1589-1591
|
artikel
|
| 23 |
Solid-state structure by X-ray and 13C CP/MAS NMR of new 6-acetyl-8-bromo-5-O-alkylamino-4,7-dimethylcoumarins
|
Ostrowska, Kinga
|
|
2018
|
29 |
6 |
p. 1903-1915
|
artikel
|
| 24 |
Structural diversity of isothiocyanato Cd(II) and Zn(II) Girard’s T hydrazone complexes in solution and solid state: effect of H-bonding on coordination number and supramolecular assembly of Cd(II) complex in solid state
|
Čobeljić, Božidar
|
|
2018
|
29 |
6 |
p. 1797-1806
|
artikel
|
| 25 |
Structures of the phosphinidene germylenoid HP=GeLiF and its cycloaddition reaction with ethylene
|
Yan, Bingfei
|
|
2018
|
29 |
6 |
p. 1647-1653
|
artikel
|
| 26 |
Synthesis and crystal structure of a meloxicam co-crystal with benzoic acid
|
Tantardini, Christian
|
|
2018
|
29 |
6 |
p. 1867-1874
|
artikel
|
| 27 |
Synthesis, characterization, pharmacological, molecular modeling and antimicrobial activity evaluation of novel isomer quinoline derivatives
|
Murugavel, S.
|
|
2018
|
29 |
6 |
p. 1677-1695
|
artikel
|
| 28 |
Synthesis, structural phase transition, and characterization of potassium hydrogen bis-dichloroacetate
|
Li, Shi-Geng
|
|
2018
|
29 |
6 |
p. 1739-1744
|
artikel
|
| 29 |
The effect of curvature of Li-doped polycyclic hydrocarbon on its interaction energy with H2 and H2O: DF-SAPT (DFT) calculation
|
Bamdad, Mahdiyeh
|
|
2018
|
29 |
6 |
p. 1745-1751
|
artikel
|
| 30 |
Theoretical explorations about the excited state behaviors for two novel high efficient ESIPT compounds
|
Wang, Yusheng
|
|
2018
|
29 |
6 |
p. 1817-1823
|
artikel
|
| 31 |
Theoretical study on the fluorination of benzene with N-Fluoropyridinium salts in acetonitrile solution
|
Du, Xia
|
|
2018
|
29 |
6 |
p. 1601-1607
|
artikel
|
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