Publications by authors named "J Pisarek"

Background: The rapid growth of aesthetic medicine has led to an increased demand for non-surgical cosmetic procedures in the frontal region of the face. However, alongside this rise in popularity, there is a growing awareness of the potential complications associated with these procedures especially connected with fillers. The intricate vascular anatomy of the forehead, specifically the supratrochlear (STA) and supraorbital (SOA) arteries, poses significant risks if not thoroughly understood.

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Article Synopsis
  • Researchers studied how indole and its analogues change shape when crystallized in different environments using X-ray diffraction to analyze the crystal structures.
  • They assessed intermolecular interactions through lattice energies calculated with DFT-D3, identifying significant contributing factors such as hydrogen bonds and stacking interactions.
  • The study emphasized that crystal morphology is influenced by crystallization conditions, revealing that changes in solvent polarity can lead to different crystal shapes, like transitioning from needle-like to plate-like forms.
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A black-box type procedure is presented for the generation of a molecule-specific, intermolecular potential energy function. The method uses quantum chemical (QC) information from our recently published extended tight-binding semi-empirical scheme (GFN-xTB) and can treat non-covalently bound complexes and aggregates with almost arbitrary chemical structure. The necessary QC information consists of the equilibrium structure, Mulliken atomic charges, charge centers of localized molecular orbitals, and also of frontier orbitals and orbital energies.

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We present a composite procedure for the quantum-chemical computation of spin-spin-coupled H NMR spectra for general, flexible molecules in solution that is based on four main steps, namely conformer/rotamer ensemble (CRE) generation by the fast tight-binding method GFN-xTB and a newly developed search algorithm, computation of the relative free energies and NMR parameters, and solving the spin Hamiltonian. In this way the NMR-specific nuclear permutation problem is solved, and the correct spin symmetries are obtained. Energies, shielding constants, and spin-spin couplings are computed at state-of-the-art DFT levels with continuum solvation.

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From January 1988, to December 1997, among 447 children with Hodgkin's disease (HD) who underwent initial treatment in seven centres of the Polish Paediatric Leukaemia/Lymphoma Study Group, 442 patients obtained a complete remission (CR). The initial treatment consisted of multidrug chemotherapy (B-DOPA and MVPP) combined with local radiotherapy. Relapses occurred in 35 cases (7,9%).

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