Alexander V. Larin

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Context. There is limited data comparing results of fine needle aspiration biopsies (FNABs) to histological diagnosis in children. Design. FNABs were performed in 707 children and cytological results were compared to histology in 165 cases. The usefulness of immunostaining with anti-TPO monoclonal antibodies (MoAb47) on FNAB samples was examined in 54(More)
Calibration method of atomic multipole moments (AMMs) is presented with respect to geometries of all-siliceous zeolite models obtained with X-ray diffraction (XRD) methods. Mulliken atomic charges and AMMs are calculated for all-siliceous types possessing small size elementary unit cells at the hybrid density functional theory (DFT) (B3LYP) and general(More)
A new series of calcium oxide clusters Ca(2)O(X) (X = 1-4) at cationic positions of mordenite (MOR) and faujasite (FAU) is studied via the isolated cluster approach. Active oxide framework fragments are represented via 8-membered window (8R) in MOR, and two 6R and 4R windows (6R+4R) possessing one common Si-O-Si moiety in FAU. Structural similarities(More)
Electrostatic potential (EP), electric field (EF), and electric field gradient (EFG) values are calculated in periodic models of magnesium substituted phillipsite (MgPHI) zeolite forms using periodic DFT (PDFT) hybrid B3LYP level with fourteen different basis sets. Relative root mean square differences between the EP, EF, or EFG values estimated between(More)
The electrostatic potential (EP) and electric field (EF) are calculated in the TON and CHA zeolites using periodic hybrid B3LYP, PBE, and PW91 functionals considering eight basis sets. Relative root mean square differences between the EP or EF values estimated between the different basis sets are evaluated in several domains available for adsorbate(More)
It is demonstrated that unique and simple analytical functions are justified for the atomic charge dependences q of the T (T = Al, P) and O atoms of aluminophosphates (AlPOs) using DFT calculations with several basis sets, starting from STO-3G to 3-21G and 6-21G**. Three internal (bonds, angles, ...) coordinates for the charge dependences of the T atoms and(More)
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