Piotr M. Wojciechowski

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The theoretical IR and Raman spectra of para-halogenoanilines, 4-XC(6)H(4)NH(2) (X=F, Cl and Br) were calculated by using the density functional B3LYP method with the 6-311++G(df,pd) basis set. The theoretical spectra show very good agreement with experiment. The rigorous normal coordinate analyses have been performed, and the detailed vibrational(More)
The Fourier transform Raman and Fourier transform infrared spectra of 5-bromo-2-nitropyridine were recorded in the solid phase. The equilibrium geometry, natural atomic charges, harmonic vibrational frequencies, infrared intensities and Raman scattering activities were calculated by density functional B3LYP method with the 6-311++G(d,p) basis set. The(More)
An elaborate computer program to simulate the process of starch hydrolysis by amylolytic enzymes was been developed. It is based on the Monte Carlo method and iteration kinetic model, which predict productive and non-productive amylase complexes with substrates. It describes both multienzymatic and multisubstrate reactions simulating the "real"(More)
Comprehensive studies of the molecular and electronic structures, vibrational frequencies, and infrared and Raman intensities of the aniline radical cation, C6H5NH2 1 have been performed by using the unrestricted density functional ~UB3LYP! and second-order Møller–Plesset ~UMP2! methods with the extended 6-31111G~df,pd! basis set. For comparison, analogous(More)
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