| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A DFT study on the structure–property relationship of amino-, nitro- and nitrosotetrazoles, and their N-oxides: new high energy density molecules
|
Ravi, P.
|
|
2011
|
23 |
2 |
p. 487-498
|
artikel
|
| 2 |
Aromaticity in heterocycles: new HOMA index parametrization
|
Frizzo, Clarissa P.
|
|
2011
|
23 |
2 |
p. 375-380
|
artikel
|
| 3 |
Axial chirality of N,N′-disubstituted 3,4-ethylenedioxythiophene-2,5-dicarboxamides
|
Stolić, Ivana
|
|
2011
|
23 |
2 |
p. 425-432
|
artikel
|
| 4 |
Benzenedicarboxylate-modulated zinc(II)-3,5-bis(3-pyridyl)-1H-1,2,4-triazole frameworks: syntheses, structures and luminescent properties
|
Li, Bing
|
|
2011
|
23 |
2 |
p. 417-423
|
artikel
|
| 5 |
Calculation of the HOMA model parameters for the carbon–boron bond
|
Zborowski, Krzysztof K.
|
|
2011
|
23 |
2 |
p. 595-600
|
artikel
|
| 6 |
Complex hydrogen bonding patterns in bis(2-aminopyrimidinium) selenate monohydrate. Interrelation among graph-set descriptors
|
Daszkiewicz, Marek
|
|
2011
|
23 |
2 |
p. 307-313
|
artikel
|
| 7 |
Computational DFT studies on a series of toluene derivatives as potential high energy density compounds
|
Li, Xiao-Hong
|
|
2011
|
23 |
2 |
p. 515-524
|
artikel
|
| 8 |
Computational study on the reaction mechanism of the gas-phase atom-negative ion of S + NO2−: comparative study of mechanism with S + O3 reaction as isoelectronic and isostructure systems
|
Goodarzi, Moein
|
|
2011
|
23 |
2 |
p. 381-392
|
artikel
|
| 9 |
Crystal structures and photoreactivity of trans- and cis-valerophenone diperoxides
|
Takahashi, Hiroki
|
|
2011
|
23 |
2 |
p. 441-449
|
artikel
|
| 10 |
Density functional theory study on (F2AlN3)n (n = 1–4) clusters
|
Xia, Qi-Ying
|
|
2011
|
23 |
2 |
p. 545-550
|
artikel
|
| 11 |
Diffusion coefficient prediction of acids in water at infinite dilution by QSPR method
|
Khajeh, Aboozar
|
|
2011
|
23 |
2 |
p. 399-406
|
artikel
|
| 12 |
Docking, molecular dynamics simulation studies, and structure-based QSAR model on cytochrome P450 2A6 inhibitors
|
Gharaghani, Sajjad
|
|
2011
|
23 |
2 |
p. 341-350
|
artikel
|
| 13 |
Environment-induced stabilization of hydrogen-bonded dimers in crystal of lysine (5-methyl-1H-[1,2,4]triazol-3ylsulfanyl)-acetate
|
Zubatyuk, Roman I.
|
|
2011
|
23 |
2 |
p. 581-586
|
artikel
|
| 14 |
Excited state substituent constants: to Hammett or not?
|
Sadlej-Sosnowska, Nina
|
|
2011
|
23 |
2 |
p. 359-365
|
artikel
|
| 15 |
Four-membered ring cyclic ketene –O,O–, –O,S–, –O,N–, –S,S–, –S,N–, and –N,N–acetals and their corresponding cations: a computational study
|
Beard, Debbie J.
|
|
2011
|
23 |
2 |
p. 351-357
|
artikel
|
| 16 |
FT-IR, FT-Raman, vibrational assignments, and density functional studies of 1,2,4-triazole-3-carboxylic acid, and its tautomers, dimers
|
Yurdakul, Şenay
|
|
2011
|
23 |
2 |
p. 433-440
|
artikel
|
| 17 |
Half-sandwich ruthenium(II) complexes with N- and N,(N,O)-donor ligands: molecular, electronic structures, and computational study
|
Małecki, J. G.
|
|
2011
|
23 |
2 |
p. 461-472
|
artikel
|
| 18 |
Interpreting the electronic structure of the hydrogen-bridge bond in B2H6 through a hypothetical reaction
|
Liao, Rongbao
|
|
2011
|
23 |
2 |
p. 525-527
|
artikel
|
| 19 |
Mechanistic and kinetic study on the ozonolysis of ethyl vinyl ether and propyl vinyl ether
|
Han, Dandan
|
|
2011
|
23 |
2 |
p. 499-514
|
artikel
|
| 20 |
Morpholine adducts of Co, Ni, and Mn benzoylacetonates: isostructurality and C–H···O hydrogen bonding
|
Cvrtila, Ivica
|
|
2011
|
23 |
2 |
p. 587-594
|
artikel
|
| 21 |
Natural triterpenoids as renewable nanos
|
Bag, Braja Gopal
|
|
2011
|
23 |
2 |
p. 393-398
|
artikel
|
| 22 |
On the protonated state of amidinium-like diaromatic derivatives: X-ray and UV studies
|
Nagle, Padraic S.
|
|
2011
|
23 |
2 |
p. 315-323
|
artikel
|
| 23 |
Paradigms and paradoxes: what are the 54 electron affinities of O2?
|
Chen, Edward S.
|
|
2011
|
23 |
2 |
p. 407-410
|
artikel
|
| 24 |
Quantum investigation of non-bonded interaction between the B15N15 ring and BH2NBH2 (radical, cation, anion) systems: a nano molecularmotor
|
Monajjemi, Majid
|
|
2011
|
23 |
2 |
p. 551-580
|
artikel
|
| 25 |
Quasicrystal discovery—from NBS/NIST to Stockholm
|
Hargittai, Balazs
|
|
2012
|
23 |
2 |
p. 301-306
|
artikel
|
| 26 |
Simultaneous interactions of pyridine with substituted benzene ring and H–F in X-ben⊥pyr···H–F complexes: a cooperative study
|
Gholipour, Ali Reza
|
|
2011
|
23 |
2 |
p. 367-373
|
artikel
|
| 27 |
SMILES-based optimal descriptors: QSAR modeling of estrogen receptor binding affinity by correlation balance
|
Toropov, Andrey A.
|
|
2011
|
23 |
2 |
p. 529-544
|
artikel
|
| 28 |
Theoretical studies on the structures, densities, detonation properties and pyrolysis mechanism of energetic compounds containing pyridine ring
|
Liu, Hui
|
|
2011
|
23 |
2 |
p. 479-486
|
artikel
|
| 29 |
Theoretical study of hydrogen and dihydrogen bond interaction of B6H10 with the HF molecule
|
Zabardasti, Abedien
|
|
2011
|
23 |
2 |
p. 473-477
|
artikel
|
| 30 |
Thermal properties of potassium bis(oxalato)diaquochromates(III) in solid state. Trans–cis isomerization of the [Cr(C2O4)2(OH2)2]− complex ion in aqueous solutions
|
Jacewicz, Dagmara
|
|
2011
|
23 |
2 |
p. 333-340
|
artikel
|
| 31 |
The single-electron hydrogen, lithium, and halogen bonds with HBe, H2B, and H3C radicals as the electron donor: an ab initio study
|
Li, Qingzhong
|
|
2011
|
23 |
2 |
p. 411-416
|
artikel
|
| 32 |
The structure and thermal behaviour of sodium and potassium multinuclear compounds with hexamethylenetetramine
|
Czubacka, Ewelina
|
|
2011
|
23 |
2 |
p. 451-459
|
artikel
|
| 33 |
X-ray analysis at 150 K, synthesis and theoretical calculations of 1-naphthaleneacrylic acid
|
Tyl, Aleksandra
|
|
2011
|
23 |
2 |
p. 325-332
|
artikel
|
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