| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio studies of isomerization and dissociation reactions of methyl peroxynitrate
|
Wei, Wen-mei
|
|
2013
|
25 |
3 |
p. 859-871
|
artikel
|
| 2 |
A density functional theory study of gold clusters supported on layered double hydroxides
|
Zhu, Yue
|
|
2013
|
25 |
3 |
p. 883-893
|
artikel
|
| 3 |
Assembly of triorganotin chloride with selenite ligands to macrocyclic, zigzag, helical, and linear structures: syntheses, characterizations, and crystal structures of [R3Sn(O2SeC6H4-4-Et)]n and [R3Sn(O2SeC6H4-2-Et)]n (R = Me, C6H5) complexes
|
Ma, Chunlin
|
|
2013
|
25 |
3 |
p. 949-958
|
artikel
|
| 4 |
A theoretical prediction of the molecular and electronic structures, thermodynamic properties, and stability of 1,3-diazido-2-methyl-2-nitropropane (DAMNP)
|
Yang, Junqing
|
|
2013
|
25 |
3 |
p. 931-940
|
artikel
|
| 5 |
Benzoylacetonate and its fluorinated derivatives as ligands for Co(II) complexes: the effect of the presence of fluorine atoms on the crystal packing
|
Perdih, Franc
|
|
2013
|
25 |
3 |
p. 809-819
|
artikel
|
| 6 |
Calix[4]arene-bis(t-octylbenzo-18-crown-6) as an extraordinarily effective macrocyclic receptor for the univalent thallium cation
|
Makrlík, E.
|
|
2013
|
25 |
3 |
p. 847-852
|
artikel
|
| 7 |
Coupled cluster and density functional investigation of the hydrogen bond between halides, paraffines, olefins, and alkynes
|
Denis, Pablo A.
|
|
2013
|
25 |
3 |
p. 903-908
|
artikel
|
| 8 |
Detection of paracetamol by armchair BN nanotubes: a molecular study
|
Anota, E. Chigo
|
|
2013
|
25 |
3 |
p. 895-901
|
artikel
|
| 9 |
DFT-B3LYP and SMD study on the interactions between aza-, diaza-, and triaza-12-crown-4 (An-12-crown-4, n = 1, 2, 3) with Na+ in the gas phase and acetonitrile solution
|
Behjatmanesh-Ardakani, Reza
|
|
2013
|
25 |
3 |
p. 919-929
|
artikel
|
| 10 |
DFT studies on inclusion complexes of 1-phenyl-1-propanol enantiomers with modified cyclic decapeptides
|
Zhu, Yanyan
|
|
2013
|
25 |
3 |
p. 699-705
|
artikel
|
| 11 |
Diels–Alder reaction of β-chloro-α,β-unsaturated aldehydes with cyclopentadiene: an experimental and theoretical study
|
Barhoumi-Slimi, Thouraya M.
|
|
2013
|
25 |
3 |
p. 799-808
|
artikel
|
| 12 |
Direct QSPR: the most efficient way of predicting organic carbon/water partition coefficient (log KOC) for polyhalogenated POPs
|
Jagiello, Karolina
|
|
2014
|
25 |
3 |
p. 997-1004
|
artikel
|
| 13 |
Effect of anions on supramolecular architecture of benzimidazole-based ionic salts
|
Singh, Udai P.
|
|
2013
|
25 |
3 |
p. 733-743
|
artikel
|
| 14 |
Electronic properties of bilayer and trilayer graphyne in the presence of electric field
|
Majidi, Roya
|
|
2013
|
25 |
3 |
p. 853-858
|
artikel
|
| 15 |
Exohedral functionalization of C60 by [4+2] cycloaddition of multiple anthracenes
|
Peyghan, Ali Ahmadi
|
|
2013
|
25 |
3 |
p. 785-791
|
artikel
|
| 16 |
Frequency shifts and interaction strength of model hydrogen-bonded systems: new NBO and QTAIM characteristics
|
Oliveira, Boaz G.
|
|
2013
|
25 |
3 |
p. 745-753
|
artikel
|
| 17 |
MP2 study on the hydrogen-bonding interaction between O4-methylthymine and DNA bases: A, C, G, and T
|
Qiu, Zai Ming
|
|
2013
|
25 |
3 |
p. 767-774
|
artikel
|
| 18 |
On the catalytic role of Re+ in the oxygen transport activation of N2O by CO
|
Wang, Qingyun
|
|
2013
|
25 |
3 |
p. 839-845
|
artikel
|
| 19 |
Quantum mechanical study of the structure, natural bond analysis, HOMO–LUMO analysis, substituents effect, and aromaticity on iridanaphthalene
|
Ghiasi, Reza
|
|
2013
|
25 |
3 |
p. 829-838
|
artikel
|
| 20 |
Structural and molecular properties of dipeptides containing N-terminal selenomethionine: a theoretical study
|
Das, Gunajyoti
|
|
2013
|
25 |
3 |
p. 873-882
|
artikel
|
| 21 |
Structural and spectroscopic studies of carbon dioxide clusters: a combined genetic algorithm and DFT based study
|
Neogi, Soumya Ganguly
|
|
2013
|
25 |
3 |
p. 909-918
|
artikel
|
| 22 |
Structural, optical, and charge transport properties of cyclopentadithiophene derivatives: a theoretical study
|
Nithya, R.
|
|
2013
|
25 |
3 |
p. 715-731
|
artikel
|
| 23 |
Structural, torsional, vibrational and response electric properties of 2,2′-bitellurophene rotamers. An ab initio and density functional theory investigation
|
Alparone, Andrea
|
|
2013
|
25 |
3 |
p. 959-968
|
artikel
|
| 24 |
Structure, tautomerism, and features of 1-(5-acetyl-2,4-dihydroxyphenyl)-3-(furan-2-yl)prop-2-en-1-one (FC) and 1,1′-(4,6-dihydroxybenzene-1,3-diyl)bis[3-(furan-2-yl)prop-2-en-1-one] (FDC)
|
Wera, Michał
|
|
2013
|
25 |
3 |
p. 969-977
|
artikel
|
| 25 |
Study of the An–Cl bond contraction in actinide trichlorides
|
Kovács, Attila
|
|
2014
|
25 |
3 |
p. 991-996
|
artikel
|
| 26 |
Temperature-dependent polymorphism of N-(4-fluorophenyl)-1,5-dimethyl-1H-imidazole-4-carboxamide 3-oxide: experimental and theoretical studies on intermolecular interactions in the crystal state
|
Rybarczyk-Pirek, Agnieszka J.
|
|
2014
|
25 |
3 |
p. 979-989
|
artikel
|
| 27 |
The nature of the P–P bond in carbene-stabilized diphosphorus complex
|
Liu, Z.
|
|
2013
|
25 |
3 |
p. 793-797
|
artikel
|
| 28 |
Theoretical study of DABCO-based ionic liquid: synthesis and reaction mechanism
|
Singh, Amritpal
|
|
2013
|
25 |
3 |
p. 821-828
|
artikel
|
| 29 |
Thermochemical study of the dicyanoimidazole isomers
|
Carvalho, Tânia M. T.
|
|
2013
|
25 |
3 |
p. 775-783
|
artikel
|
| 30 |
Towards insight into properties and stabilities of complexes of ozone with CO2, CS2 and SCO species
|
Seif, Abdolvahab
|
|
2013
|
25 |
3 |
p. 941-947
|
artikel
|
| 31 |
Transforming aspirin into novel molecular salts of salicylic acid
|
André, Vânia
|
|
2013
|
25 |
3 |
p. 707-714
|
artikel
|
| 32 |
Unveiling the structural and electronic properties of the neutral and anionic gallium sulfide clusters
|
Seeburrun, Neelum
|
|
2013
|
25 |
3 |
p. 755-766
|
artikel
|
Tijdschrift beschrijving