| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Adsorption and dissociation of hydrogen peroxide on the defected carbon nanotubes
|
Omidi, Mohammad Hassan
|
|
2014
|
26 |
2 |
p. 485-490
|
artikel
|
| 2 |
A study of the effects of solvent on structural and conformational properties of ranitidine tautomer forms by DFT method
|
Taherpour, Avat Arman
|
|
2014
|
26 |
2 |
p. 517-529
|
artikel
|
| 3 |
Computational design of novel flavonoid analogues as potential AChE inhibitors: analysis using group-based QSAR, molecular docking and molecular dynamics simulations
|
Vats, Chakshu
|
|
2014
|
26 |
2 |
p. 467-476
|
artikel
|
| 4 |
Conformational properties of 1-tert-butyl-1-silacyclohexane, C5H10SiH(t-Bu): gas-phase electron diffraction, temperature-dependent Raman spectroscopy, and quantum chemical calculations
|
Belyakov, Alexander V.
|
|
2014
|
26 |
2 |
p. 445-453
|
artikel
|
| 5 |
Correlations between hardness, electrostatic interactions, and thermodynamic parameters in the decomposition reactions of 3-buten-1-ol, 3-methoxy-1-propene, and ethoxyethene
|
Hasanzadeh, Neda
|
|
2014
|
26 |
2 |
p. 547-554
|
artikel
|
| 6 |
Dispersion-corrected DFT study on the structure and absorption properties of crystalline 5-nitro-2,4-dihydro-1,2,4-triazole-3-one under compression
|
Wu, Qiong
|
|
2014
|
26 |
2 |
p. 477-484
|
artikel
|
| 7 |
Effect of COOH group on the performance of rhenium (I) tricarbonyl complexes with tetrathiafulvalene-fused phenanthroline ligands as dyes in DSSC: DFT/TD-DFT theoretical investigations
|
Wei, Jia
|
|
2014
|
26 |
2 |
p. 421-430
|
artikel
|
| 8 |
Electronic structures, intramolecular hydrogen bond interaction, and aromaticity of substituted 4-amino-3-penten-2-one in ground and electronic excited state
|
Shahabi, Mahnaz
|
|
2014
|
26 |
2 |
p. 491-506
|
artikel
|
| 9 |
First-principles insights on tuning band structure and transport property of GaN nanotube
|
Chandiramouli, R.
|
|
2014
|
26 |
2 |
p. 375-382
|
artikel
|
| 10 |
Frank Allen (1944–2014), member of the Editorial Board of Structural Chemistry
|
Hargittai, Istvan
|
|
2015
|
26 |
2 |
p. 637
|
artikel
|
| 11 |
Functionalization of carbon ad-dimer defective single-walled carbon nanotubes through 1,3-dipolar cycloaddition: a DFT study
|
Ghafouri, Reza
|
|
2014
|
26 |
2 |
p. 507-515
|
artikel
|
| 12 |
Geometrical structures and energetics of gold clusters from Au13 to Au300
|
Wu, Xia
|
|
2014
|
26 |
2 |
p. 393-400
|
artikel
|
| 13 |
Improved method for prediction of density of energetic compounds using their molecular structure
|
Keshavarz, Mohammad Hossein
|
|
2014
|
26 |
2 |
p. 455-466
|
artikel
|
| 14 |
Interplay of thermochemistry and structural chemistry, the journal (volume 25, 2014, issues 1–2) and the discipline
|
Ponikvar-Svet, Maja
|
|
2015
|
26 |
2 |
p. 623-635
|
artikel
|
| 15 |
Mechanism and kinetics of low-temperature oxidation of a biodiesel surrogate−methyl acetate radicals with molecular oxygen
|
Mai, Tam V.-T.
|
|
2014
|
26 |
2 |
p. 431-444
|
artikel
|
| 16 |
Molecular docking and quantum mechanical studies on biflavonoid structures as BACE-1 inhibitors
|
Razzaghi-Asl, Nima
|
|
2014
|
26 |
2 |
p. 607-621
|
artikel
|
| 17 |
Molecular dynamic investigations of hydrogen storage efficiency of graphene sheets with the bubble structure
|
Jiang, Hao
|
|
2014
|
26 |
2 |
p. 531-537
|
artikel
|
| 18 |
Simple and water-assisted tautomerism in succinimide
|
Valadbeigi, Younes
|
|
2014
|
26 |
2 |
p. 539-545
|
artikel
|
| 19 |
The effect of intramolecular hydrogen bond on the N-glycosidic bond strength in 3-methyl-2′-deoxyadenosine: a quantum chemical study
|
Delarami, H. S.
|
|
2014
|
26 |
2 |
p. 411-419
|
artikel
|
| 20 |
Theoretical characterization of molecular complexes formed between triplet vinyl nitrene and Lewis acids
|
Duarte, Darío J. R.
|
|
2014
|
26 |
2 |
p. 565-571
|
artikel
|
| 21 |
Theoretical studies on the proton-transfer reactions in propylene and pentadiene derivatives
|
Sun, Hang
|
|
2014
|
26 |
2 |
p. 587-597
|
artikel
|
| 22 |
Theoretical studies on two novel series of energetic cyclic nitramines
|
Jin, Xinghui
|
|
2014
|
26 |
2 |
p. 401-409
|
artikel
|
| 23 |
Theoretical study on reaction mechanism of an N-heterocyclic carbene boryl azide with electron-deficient alkynes and nitriles
|
Zhang, Xing-hui
|
|
2014
|
26 |
2 |
p. 599-606
|
artikel
|
| 24 |
Theoretical study on the mechanism and kinetics of atmospheric reactions CnH2n+2 + NH2 (n = 1–3)
|
Valadbeigi, Younes
|
|
2014
|
26 |
2 |
p. 383-391
|
artikel
|
| 25 |
The resonance of cation and anion radicals with multiple conjugated bonds
|
Orenha, Renato Pereira
|
|
2014
|
26 |
2 |
p. 365-373
|
artikel
|
| 26 |
Tin content effect on the structural and energetic properties of lead telluride clusters
|
Mulugeta, Yonas
|
|
2014
|
26 |
2 |
p. 573-585
|
artikel
|
| 27 |
Unusual reverse face-to-face stacking in propylene linked pyrazole system: perspective of organic materials
|
Rai, Sunil Kumar
|
|
2014
|
26 |
2 |
p. 555-563
|
artikel
|
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