| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio study of mechanism of forming bis-heterocyclic compound with Si and Ge between dimethylsilylene germylidene (Me2Si=Ge:) and ethene
|
Lu, Xiuhui
|
|
2011
|
23 |
3 |
p. 809-813
|
artikel
|
| 2 |
A combined crystallographic, spectroscopic, antimicrobial, and computational study of novel dipicolinate copper(II) complex with 2-(2-hydroxyethyl)pyridine
|
Tamer, Ömer
|
|
2011
|
23 |
3 |
p. 659-670
|
artikel
|
| 3 |
A combined experimental and DFT study on the complexation of Mg2+ with beauvericin
|
Makrlík, E.
|
|
2011
|
23 |
3 |
p. 765-769
|
artikel
|
| 4 |
A discussion on the electronic structure of arachno-borane B4H10
|
Liao, Rongbao
|
|
2011
|
23 |
3 |
p. 841-845
|
artikel
|
| 5 |
Adsorption of 2,4,6-trinitrotoluene on Al(111) ultrathin film: periodic DFT calculations
|
Zhou, Su-Qin
|
|
2012
|
23 |
3 |
p. 921-930
|
artikel
|
| 6 |
Aromaticity of pentafulvene’s complexes with alkaline metal atoms
|
Oziminski, Wojciech P.
|
|
2012
|
23 |
3 |
p. 931-938
|
artikel
|
| 7 |
A theoretical reappraisal of the cyclol hypothesis
|
Alkorta, Ibon
|
|
2012
|
23 |
3 |
p. 873-877
|
artikel
|
| 8 |
A theoretical study of 1:1 and 1:2 complexes of acetylene with nitrosyl hydride
|
Solimannejad, Mohammad
|
|
2011
|
23 |
3 |
p. 847-856
|
artikel
|
| 9 |
A theoretical study of CO adsorption on aluminum nitride nanotubes
|
Beheshtian, Javad
|
|
2011
|
23 |
3 |
p. 653-657
|
artikel
|
| 10 |
Comprehensive study of the structure of aluminum trihalides from electron diffraction and computation
|
Varga, Zoltán
|
|
2012
|
23 |
3 |
p. 879-893
|
artikel
|
| 11 |
Computational study on energetic properties of nitro derivatives of furan substituted azoles
|
Ghule, Vikas D.
|
|
2011
|
23 |
3 |
p. 749-754
|
artikel
|
| 12 |
Conformational analysis of caprolactam, cycloheptene and caprolactone
|
Groenewald, Ferdinand
|
|
2011
|
23 |
3 |
p. 723-732
|
artikel
|
| 13 |
Electron-density studies on hydrogen bonding in chromone derivatives. Part II: comparative study
|
Małecka, Magdalena
|
|
2011
|
23 |
3 |
p. 801-807
|
artikel
|
| 14 |
Electronic properties of the halogen bonds Z3CX···Y− between halide anions and methyl halides
|
Zhang, Ying
|
|
2011
|
23 |
3 |
p. 627-636
|
artikel
|
| 15 |
Factors affecting relative stabilities and proton affinities of oxazolidinone and its N,C5-formyl derivatives
|
Kaur, Damanjit
|
|
2012
|
23 |
3 |
p. 905-919
|
artikel
|
| 16 |
First-principles study of the structure, mechanical properties, and phase stability of crystalline zirconia under high pressure
|
Zhu, Weihua
|
|
2011
|
23 |
3 |
p. 601-611
|
artikel
|
| 17 |
H. C. Brown Centennial (1912–2004)
|
Hargittai, Balazs
|
|
2012
|
23 |
3 |
p. 939-941
|
artikel
|
| 18 |
Hydrogen-bonding interactions in acetonitrile oligomers using density functional theory method
|
Kharat, Bhagwat
|
|
2011
|
23 |
3 |
p. 637-644
|
artikel
|
| 19 |
Hydrolysis mechanism of anticancer Pd(II) complexes with coumarin derivatives: a theoretical investigation
|
Alberto, Marta E.
|
|
2011
|
23 |
3 |
p. 831-839
|
artikel
|
| 20 |
Influence of the water molecules (n = 1–6) on the interaction between Li+, Na+, K+ cations and indole molecule as tryptophan amino acid residue
|
Shakourian-Fard, Mehdi
|
|
2011
|
23 |
3 |
p. 857-865
|
artikel
|
| 21 |
Molecular structure and character of bonding of mono and divalent metal cations (Li+, Na+, K+, Mg2+, Ca2+, Zn2+, and Cu+) with guanosine: AIM and NBO analysis
|
Ahmadi, Maryam S.
|
|
2011
|
23 |
3 |
p. 613-626
|
artikel
|
| 22 |
MP2 study on the hydrogen bonding interaction between 5-hydroxy-5-methylhydantoin and DNA bases: A, C, G, T
|
Qiu, Zai Ming
|
|
2011
|
23 |
3 |
p. 741-748
|
artikel
|
| 23 |
New organic–inorganic hybrid structure based on paradodecatungstate clusters and imidazolium cations
|
Chaalia, Sana
|
|
2011
|
23 |
3 |
p. 645-652
|
artikel
|
| 24 |
On molecular dynamics of the diamond D5 seeds
|
Szefler, Beata
|
|
2011
|
23 |
3 |
p. 717-722
|
artikel
|
| 25 |
Structural analysis of aristolochic acids and aristolactams by correlations between calculated and experimental 13C NMR chemical shifts
|
Pacheco, Alison G.
|
|
2011
|
23 |
3 |
p. 703-710
|
artikel
|
| 26 |
Structural evidence for the arc-shaped topology of hetero[5]polynorbornanes
|
Trošelj, Pavle
|
|
2011
|
23 |
3 |
p. 791-799
|
artikel
|
| 27 |
Structure and thermodynamic properties of nitroformic acid, nitroformyl nitrate, and ammonium nitroformate
|
Ball, David W.
|
|
2011
|
23 |
3 |
p. 693-701
|
artikel
|
| 28 |
Tacticity of poly(butyl-α-cyanoacrylate) chains in nanoparticles: NMR spectroscopy and DFT calculations
|
Markova, Nadezhda
|
|
2011
|
23 |
3 |
p. 815-824
|
artikel
|
| 29 |
The adsorptions of silver-doped small gold clusters toward carbon monoxide molecule
|
Kuang, Xiangjun
|
|
2011
|
23 |
3 |
p. 671-679
|
artikel
|
| 30 |
The conformational spaces of dinaphthyl ketones, dinaphthyl thioketones, and dinaphthyl diazomethanes: 1-substituted naphthalenes versus 2-substituted naphthalenes
|
Assadi, Naela
|
|
2011
|
23 |
3 |
p. 771-790
|
artikel
|
| 31 |
The influence of steric hindrance on conformation properties and molecular structure of 2,4,6-trinitrobenzenesulfonic acid: gas electron diffraction and quantum chemical calculations
|
Giricheva, Nina I.
|
|
2012
|
23 |
3 |
p. 895-903
|
artikel
|
| 32 |
Theoretical study of spectroscopy, interaction, and dissociation of linear and T-shaped isomers of RgClF (Rg = He, Ne, and Ar) van der Waals complexes
|
Pakhira, Srimanta
|
|
2011
|
23 |
3 |
p. 681-692
|
artikel
|
| 33 |
Theoretical study on germylenoid H2GeFBeF
|
Li, Wen-Zuo
|
|
2011
|
23 |
3 |
p. 867-871
|
artikel
|
| 34 |
Theoretical study on the hydrogen bonding of five-membered heteroaromatics with water
|
Kaur, Damanjit
|
|
2011
|
23 |
3 |
p. 755-764
|
artikel
|
| 35 |
Theoretical study on the mechanism of cycloaddition reaction between dichlorogermylene silylene (Cl2Ge=Si:) and acetaldehyde
|
Lu, Xiuhui
|
|
2011
|
23 |
3 |
p. 733-739
|
artikel
|
| 36 |
The quantum chemical calculation of NMR two-bond spin–spin coupling constants in the N−···H–OH → N–H···OH− switching
|
Roohi, Hossein
|
|
2011
|
23 |
3 |
p. 825-830
|
artikel
|
| 37 |
The saturated hydrides of C60:F5F6 PK F5F7 isomers
|
Gan, Li-Hua
|
|
2011
|
23 |
3 |
p. 711-715
|
artikel
|
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