| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
1,2,3- and 1,2,4-Benzenetricarboxylic ligands: investigation of unusual 2D and 3D polymeric nets with potassium ion
|
Franco, Chris Hebert J.
|
|
2014
|
26 |
3 |
p. 773-783
|
artikel
|
| 2 |
A theoretical study of the binding mechanisms of atomic platinum on Be-, B-, N-, O-doped (6, 6) single-walled carbon nanotubes
|
Wang, Qingyun
|
|
2014
|
26 |
3 |
p. 815-822
|
artikel
|
| 3 |
Catalytic decomposition of ammonia over silicon-carbide nanotube: a DFT study
|
Esrafili, Mehdi D.
|
|
2014
|
26 |
3 |
p. 799-807
|
artikel
|
| 4 |
Chemical functionalization of boron nitride nanotube via the 1,3-dipolar cycloaddition reaction of azomethine ylide: a quantum chemical study
|
Roohi, Hossein
|
|
2014
|
26 |
3 |
p. 749-759
|
artikel
|
| 5 |
DFT-based quantitative structure–activity relationship studies for antioxidant peptides
|
Cheng, Yunhui
|
|
2014
|
26 |
3 |
p. 739-747
|
artikel
|
| 6 |
DFT investigations on the structure and properties of MBP dimers and crystal with strong hydrogen-bonding interactions
|
Qiu, Ling
|
|
2014
|
26 |
3 |
p. 845-858
|
artikel
|
| 7 |
Effect of cooperativity in lithium bonding on the strength of hydrogen bonding: (LiCN)n···HX (n = 1–5, X = F, Cl) complexes as a working model
|
Solimannejad, Mohammad
|
|
2014
|
26 |
3 |
p. 793-798
|
artikel
|
| 8 |
Effects of alkoxide alteration on the ring-opening polymerization of ε-caprolactone initiated by n-Bu3SnOR: a DFT study
|
Sattayanon, Chanchai
|
|
2014
|
26 |
3 |
p. 695-703
|
artikel
|
| 9 |
First-principles study of hydrogen storage on Pt (Pd)-doped boron nitride sheet
|
Ren, Juan
|
|
2014
|
26 |
3 |
p. 731-738
|
artikel
|
| 10 |
How structural parameters affect the reactivity of saturated and non-saturated nitrogen-doped single-walled carbon nanotubes of different chiralities: a density functional theory approach
|
Contreras, M. Leonor
|
|
2014
|
26 |
3 |
p. 761-771
|
artikel
|
| 11 |
Interaction of molecular hydrogen with alkali and transition metal-doped acetylene complexes
|
Tavhare, Priyanka
|
|
2014
|
26 |
3 |
p. 823-829
|
artikel
|
| 12 |
Interplay of thermochemistry and Structural Chemistry, the journal (Volume 25, 2014, Issues 3–4) and the discipline
|
Ponikvar-Svet, Maja
|
|
2015
|
26 |
3 |
p. 887-898
|
artikel
|
| 13 |
Metal ion binding of s-block cations and nanotubular cyclic (proline)4: A theoretical study
|
Jafari Chermahini, Zahra
|
|
2014
|
26 |
3 |
p. 675-684
|
artikel
|
| 14 |
Methoxyindoles: stability and π-electron delocalization
|
Lopes Jesus, A. J.
|
|
2014
|
26 |
3 |
p. 655-666
|
artikel
|
| 15 |
On the origin of surfaces-dependent growth of benzoic acid crystal inferred through the droplet evaporation method
|
Cysewski, Piotr
|
|
2014
|
26 |
3 |
p. 705-712
|
artikel
|
| 16 |
Phenol interaction with different nano-cages with and without an electric field: a DFT study
|
Soltani, Alireza
|
|
2014
|
26 |
3 |
p. 685-693
|
artikel
|
| 17 |
Structural, electronic and reactivity studies on group 15 analogues of N-heterocyclic carbene
|
Borpuzari, Manash Protim
|
|
2014
|
26 |
3 |
p. 859-871
|
artikel
|
| 18 |
The electronic response of nano-sized tube of BeO to CO molecule: a density functional study
|
Samadizadeh, Marjaneh
|
|
2014
|
26 |
3 |
p. 809-814
|
artikel
|
| 19 |
The importance of molecular conformation to the properties: a DFT study of the polynitro heterocyclic compounds based on dodecahydrodiimidazo [4,5-b:4′,5′-e]pyrazine structure
|
Li, Qin Hua
|
|
2014
|
26 |
3 |
p. 667-674
|
artikel
|
| 20 |
The influence of halogen bonds on tautomerism: the case of 3-mercapto-1,2-azoles (pyrazoles, isoxazoles, isothiazoles)
|
Marín-Luna, Marta
|
|
2015
|
26 |
3 |
p. 639-645
|
artikel
|
| 21 |
Theoretical studies on stability and pyrolysis mechanism of salts formed by N5− and metallic cations Na+, Fe2+ and Ni2+
|
Zhang, Xueli
|
|
2014
|
26 |
3 |
p. 785-792
|
artikel
|
| 22 |
Theoretical studies on the mechanisms and rate constants for the hydroxylation of n-butyl, iso-butyl and tert-butyl vinyl ethers in atmosphere
|
Han, Dandan
|
|
2014
|
26 |
3 |
p. 713-729
|
artikel
|
| 23 |
Theoretical study of anticancer properties of indolyl-oxazole drugs and their interactions with DNA base pairs in gas phase and solvent
|
Farmanzadeh, Davood
|
|
2014
|
26 |
3 |
p. 831-844
|
artikel
|
| 24 |
Two isostructural halogen derivatives of 9-ethylcarbazole: crystal structure, Hirshfeld surface analysis, and structural comparison with other simple analogs
|
Rozycka-Sokolowska, Ewa
|
|
2015
|
26 |
3 |
p. 873-886
|
artikel
|
| 25 |
Validation of the reaction thermodynamics paths associated with LiK(BH4)2 by detection of metastable reaction paths from first-principles calculations
|
Guo, Ya-Juan
|
|
2014
|
26 |
3 |
p. 647-653
|
artikel
|
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