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- Michal Jamróz, Joanna E. Rode, Slawomir Ostrowski, Piotr Lipinski, Jan Cz. Dobrowolski
- Journal of Chemical Information and Modeling
- 2012

To measure molecular chirality, the molecule is treated as a finite set of points in the Euclidean R(3) space supplemented by k properties, p(1)((i)), p(2)((i)), ..., p(k)((i)) assigned to the ith atom, which constitute a point in the Property P(k) space. Chirality measures are described as the distance between a molecule and its mirror image minimized over… (More)

The chiral graphs are modified graphs containing information on chirality elements defined by IUPAC: chirality vertices, axes, planes, and additionally topological chirality of the molecule. The chiral graphs are defined using two equivalent approaches: hypervertex and hyperedge. Chiral matrices and chiral topological indices are assigned to chiral graphs… (More)

- Jan Cz. Dobrowolski, Aleksander P. Mazurek
- Journal of Chemical Information and Computer…
- 2003

The structure and stability of model carbyne knots built from 60 to 120 carbon atoms with 0, 3, 4,., 7 crossings have been estimated by semiempirical AM1 calculations. The calculations have shown an increase of the knot-cycle energy difference (deltaE) with an increasing number of knot crossings and a decrease of deltaE with an increasing number of atoms… (More)

- Jan Cz. Dobrowolski
- Journal of Chemical Information and Computer…
- 2002

The structure and stability of ca. 100 nonplanar constitutional isomers of the coronene molecule of general formula C(24)H(12) have been estimated by semiempirical and by ab initio calculations. The isomers studied are unbranched cyclic catacondensed structures and fall into two classes, viz., the belt (B) and the Moebius (M) type. The calculations have… (More)

- Joanna E. Rode, Jan Cz. Dobrowolski, Joanna Sadlej
- Journal of molecular modeling
- 2011

The conformational landscape of phenylisoserine (PhIS) was studied. Trial structures were generated by allowing for all combinations of single-bond rotamers. Based on the B3LYP/aug-cc-pVDZ calculations 54 conformers were found to be stable in the gas phase. The six most stable conformers were further optimized at the B3LYP/aug-cc-pVTZ and MP2/aug-cc-pVDZ… (More)

- Jan Cz. Dobrowolski, Krzysztof Krupinski
- J. Symb. Log.
- 2012

We prove that each ω-categorical, generically stable group is solvable-byfinite.

- Jan Cz. Dobrowolski
- J. Symb. Log.
- 2013

We answer some questions from [4] by giving suitable examples of small Polish structures. First, we present a class of small Polish group structures without generic elements. Next, we construct a first example of a small nonzero-dimensional Polish G-group.

- Jan Cz. Dobrowolski, Aleksander P. Mazurek
- Journal of Chemical Information and Modeling
- 2005

The structure and stability of two-component carbyne catenanes, viewed as model compounds for DNA catenanes, have been estimated by molecular mechanics (MM) calculations. The carbyne catenane molecules studied were composed from interwined cyclic molecules constituted solely from carbon atoms bonded by alternating single and triple bonds. The total number… (More)

- Maciej Roman, Jan Cz. Dobrowolski, Malgorzata Baranska
- Journal of Chemical Information and Modeling
- 2011

Symmetrically disubstituted diacetylenes, X-C≡C-C≡C-X, were studied computationally by using the DFT B3LYP/aug-cc-pVDZ method. For more than 35 substituents the bond lengths, charge density and Laplacian in bond critical points, C≡C stretching vibrational frequencies, (13)C NMR chemical shifts and spin-spin CC coupling constants through diacetylene moiety… (More)

- Jan Cz. Dobrowolski, Krzysztof Krupinski
- Ann. Pure Appl. Logic
- 2013

We prove that every ω-categorical, generically stable group is nilpotent-byfinite and that every ω-categorical, generically stable ring is nilpotent-by-finite.