| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Aromaticity and conformational flexibility of five-membered monoheterocycles: pyrrole-like and thiophene-like structures
|
Omelchenko, Irina V.
|
|
2015
|
27 |
1 |
p. 101-109
|
artikel
|
| 2 |
Aromaticity of benzenoid hydrocarbons with inserted –B=B– and –BH–BH– groups: a comparison
|
Zborowski, Krzysztof K.
|
|
2015
|
27 |
1 |
p. 91-99
|
artikel
|
| 3 |
Aromaticity of H-bonded and metal complexes of guanine tautomers
|
Stasyuk, Olga A.
|
|
2015
|
27 |
1 |
p. 111-118
|
artikel
|
| 4 |
‘Bad’ distributions of good data: unusual statistics of structural databases
|
Slovokhotov, Yuri L.
|
|
2015
|
27 |
1 |
p. 389-400
|
artikel
|
| 5 |
By how many tautomerisation routes the Watson–Crick-like A·C* DNA base mispair is linked with the wobble mismatches? A QM/QTAIM vision from a biological point of view
|
Brovarets’, Ol’ha O.
|
|
2015
|
27 |
1 |
p. 119-131
|
artikel
|
| 6 |
Computational assessment of environmental hazards of nitroaromatic compounds: influence of the type and position of aromatic ring substituents on toxicity
|
Tinkov, Oleg V.
|
|
2015
|
27 |
1 |
p. 191-198
|
artikel
|
| 7 |
Conformations, vibrational spectra and force field of 1-methyl-2-(2′-pyridyl)benzimidazole: experimental data and density functional theory investigation in comparison with 2-(2′-pyridyl)benzimidazole
|
Kuramshina, G. M.
|
|
2015
|
27 |
1 |
p. 209-219
|
artikel
|
| 8 |
Correlations of NBO energies of individual hydrogen bonds in nucleic acid base pairs with some QTAIM parameters
|
Szatylowicz, Halina
|
|
2015
|
27 |
1 |
p. 367-376
|
artikel
|
| 9 |
Crystal structures of 2-chloropyridine and 2-fluoropyridine: Isostructural crystal packing or not?
|
Vasylyeva, V.
|
|
2015
|
27 |
1 |
p. 331-339
|
artikel
|
| 10 |
DFT and experimental studies on structure and spectroscopic parameters of 3,6-diiodo-9-ethyl-9H-carbazole
|
Radula-Janik, Klaudia
|
|
2015
|
27 |
1 |
p. 199-207
|
artikel
|
| 11 |
DFT studies on the favored and rare tautomers of neutral and redox cytosine
|
Raczyńska, Ewa D.
|
|
2015
|
27 |
1 |
p. 133-143
|
artikel
|
| 12 |
Diastereoselective reaction of 1,3-dihydroxy calixarene with acylisocyanates: new and easy approach for preparing inherently chiral calyx[4]arenes
|
Boyko, V. I.
|
|
2016
|
27 |
1 |
p. 261-272
|
artikel
|
| 13 |
Directionality of intermolecular C–F···F–C interactions in crystals: experimental and theoretical charge density study
|
Karnoukhova, V. A.
|
|
2015
|
27 |
1 |
p. 17-24
|
artikel
|
| 14 |
DNA base stacking involving adenine and 2-aminopurine
|
Mourik, Tanja van
|
|
2015
|
27 |
1 |
p. 145-158
|
artikel
|
| 15 |
Erratum to: Conformations, vibrational spectra and force field of 1-methyl-2-(2′-pyridyl)benzimidazole: experimental data and density functional theory investigation in comparison with 2-(2′-pyridyl)benzimidazole
|
Kuramshina, G. M.
|
|
2015
|
27 |
1 |
p. 221-223
|
artikel
|
| 16 |
Experimental study of electron density distribution in crystals of antimony(V) dicarboxylate complexes
|
Fukin, Georgy K.
|
|
2015
|
27 |
1 |
p. 357-365
|
artikel
|
| 17 |
Exploring heterocyclic cations ability to form the iodide–iodine halogen bond: case study of chalcogenazolo(ino)quinolinium crystals
|
Bartashevich, E. V.
|
|
2015
|
27 |
1 |
p. 305-313
|
artikel
|
| 18 |
From an electron micrograph to a postage stamp
|
Hargittai, Istvan
|
|
2015
|
27 |
1 |
p. 5-7
|
artikel
|
| 19 |
Gas phase double-resonance IR/UV spectroscopy of an alanine dipeptide analogue using a non-covalently bound UV-tag: observation of a folded peptide conformation in the Ac-Ala-NH2–toluene complex
|
Gloaguen, Eric
|
|
2015
|
27 |
1 |
p. 225-230
|
artikel
|
| 20 |
How carbo-benzenes fit molecules in their inner core as do biologic ion carriers?
|
Turias, Francesc
|
|
2015
|
27 |
1 |
p. 249-259
|
artikel
|
| 21 |
How many electrons form chemical bonds in the NgBeS (Ng = Ar, Kr, Xe) molecules? Topological study using the electron localisation function (ELF) and electron localisability indicator (ELI-D)
|
Makarewicz, Emilia
|
|
2016
|
27 |
1 |
p. 57-64
|
artikel
|
| 22 |
Hydration of DNA-binding biological active compounds: EHF dielectrometry and molecular modeling results
|
Shestopalova, Anna Victorovna
|
|
2015
|
27 |
1 |
p. 159-173
|
artikel
|
| 23 |
Hydrogen bonds in quinoline N-oxide derivatives: first-principle molecular dynamics and metadynamics ground state study
|
Panek, Jarosław J.
|
|
2015
|
27 |
1 |
p. 65-75
|
artikel
|
| 24 |
Influence of chlorine substituents on the aggregation behavior of chlorobenzoyl-substituted ferrocene derivates
|
Maschke, Marcus
|
|
2015
|
27 |
1 |
p. 377-387
|
artikel
|
| 25 |
In memoriam: Oleg Shishkin
|
Latajka, Zdzislaw
|
|
2016
|
27 |
1 |
p. 3-4
|
artikel
|
| 26 |
Intermolecular hydrogen bonds in hetero-complexes of biologically active aromatic ligands: Monte Carlo simulations results
|
Blyzniuk, Julia N.
|
|
2015
|
27 |
1 |
p. 77-89
|
artikel
|
| 27 |
Intermolecular interactions in polymorphs of the cyclic trimeric perfluoro-ortho-phenylene mercury from geometric, energetic and AIM viewpoints: DFT study and Hirshfeld surface analysis
|
Dolgushin, Fedor M.
|
|
2015
|
27 |
1 |
p. 37-49
|
artikel
|
| 28 |
Introduction: Special issue devoted in memory of Professor Oleg V. Shishkin
|
Latajka, Zdzislaw
|
|
2015
|
27 |
1 |
p. 1
|
artikel
|
| 29 |
Low-melting molecular complexes: Part VII. 2,3-, 2,5- and 3,4-hexanediones and their molecular complexes with chloroform
|
Yufit, D. S.
|
|
2015
|
27 |
1 |
p. 9-15
|
artikel
|
| 30 |
New carbacylamidophosphates (CAPh) and CAPh-containing coordination compounds: structural peculiarities
|
Litsis, Olena O.
|
|
2015
|
27 |
1 |
p. 341-355
|
artikel
|
| 31 |
Nitrite to nitric oxide interconversion by heme FeII complex assisted by [CuI(tmpa)]+
|
Turias, Francesc
|
|
2015
|
27 |
1 |
p. 409-417
|
artikel
|
| 32 |
Oxidation properties of β-substituted pyrroles
|
Buchała, Tomasz
|
|
2015
|
27 |
1 |
p. 185-189
|
artikel
|
| 33 |
Peculiarity of formation of the NASICON-related phosphates in the space group R32: synthesis and crystal structures of Na4MIIAl(PO4)3 (MII–Mg, Mn)
|
Zatovsky, I. V.
|
|
2015
|
27 |
1 |
p. 323-330
|
artikel
|
| 34 |
Perspectives on the crystal densities and packing coefficients of explosive compounds
|
Politzer, Peter
|
|
2015
|
27 |
1 |
p. 401-408
|
artikel
|
| 35 |
Restoring rotational invariance of Löwdin populations
|
Mayer, I.
|
|
2015
|
27 |
1 |
p. 51-55
|
artikel
|
| 36 |
Structure and magnetic properties of Saturn-shaped fullerenol complexes with ferrocene and nickelocene dicarboxylic acids: DFT simulation
|
Pushkarchuk, A. L.
|
|
2015
|
27 |
1 |
p. 281-284
|
artikel
|
| 37 |
Structure of hydrogen tetroxide in gas phase and in aqueous environments: relationship to the hydroperoxyl radical self-reaction
|
Martins-Costa, M. T. C.
|
|
2015
|
27 |
1 |
p. 231-242
|
artikel
|
| 38 |
Synthesis and spatial structure of new chiral dopants from allobetuline series for cholesteric liquid-crystal compositions
|
Babak, Nikolay L.
|
|
2015
|
27 |
1 |
p. 295-303
|
artikel
|
| 39 |
Synthesis and structural investigation of new isothiochromen-4-one 2,2-dioxide derivatives
|
Shyshkina, Olena O.
|
|
2015
|
27 |
1 |
p. 273-280
|
artikel
|
| 40 |
Synthesis, molecular structure and optical properties of glycidyl derivatives of quercetin
|
Mishurov, Dmitry A.
|
|
2015
|
27 |
1 |
p. 285-294
|
artikel
|
| 41 |
Temperature evolution of cluster structure in n-hexanol, isolated in Ar and N2 matrices and in condensed states
|
Mishchuk, O.
|
|
2015
|
27 |
1 |
p. 243-248
|
artikel
|
| 42 |
The 8-oxo-dGTP interaction with human DNA polymerase β: two patterns of ligand behavior
|
Nyporko, A. Yu.
|
|
2015
|
27 |
1 |
p. 175-183
|
artikel
|
| 43 |
Understanding the structure of salicyl hydrazone metallocomplexes: crystal structure, AIM and Hirshfeld surface analysis of trichloro-(N-salicylidenebenzoylhydrazinato-N,O,O′)-tin(IV)
|
Korlyukov, Alexander A.
|
|
2015
|
27 |
1 |
p. 25-36
|
artikel
|
| 44 |
Weak but strong: role of weak C–H···X (X=O, N) hydrogen bonds in organization of crystals of (1S,2S,3S,4R,5R,8S)-diethyl 2,4-dicyano-3-(furan-2-yl)-8-morpholino-6-oxobicyclo[3.2.1]octane-2,4-dicarboxylate
|
Shishkina, Svitlana V.
|
|
2015
|
27 |
1 |
p. 315-321
|
artikel
|
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