Zobrazeno 1 - 10
of 154
pro vyhledávání: '"Leszczynski"'
Autor:
Dmytro M. Hovorun, Anastasiia Golius, Roman I. Zubatyuk, Leonid Gorb, Tetiana Zubatiuk, Alexey Nyporko, Anatolii Pekh, Mykola M. Ilchenko, Jerzy Leszczynski, Igor Dubey
Publikováno v:
The Journal of Physical Chemistry B. 124:9343-9353
We report a comprehensive quantum-chemical study on d(A)5·d(T)5 and d(G)5·d(C)5 DNA mini-helixes and the Dickerson dodecamer d[CGCGAATTCGCG]. The research was performed to model the evolution of the spatial structure of d(A)5·d(T)5 and d(G)5 d(C)5
Publikováno v:
Russian Journal of Physical Chemistry A. 92:2827-2834
The new approach for the determination of orbital exponents and contracted coefficients for STO-3G family basis sets has been proposed. Calculations of the necessary coefficients have been performed using Mathcad program package with Minerr solving b
Publikováno v:
Structural Chemistry. 29:1697-1707
PAHs, short for polycyclic aromatic hydrocarbons, are a ubiquitous group of chemically related, environmentally persistent organic compounds having diverse structures and varied toxicity. They have been shown to cause mutagenic and carcinogenic effec
Publikováno v:
Journal of molecular modeling. 26(7)
A density functional theory augmented by the long-range corrected hybrid density functional ωB97XD and 6-31G(d,p) basis set has been applied to generate sandwich structures consist of nanocomposites between graphene oxide and polyvinyl alcohol. We p
Publikováno v:
Physical Chemistry Chemical Physics. 19:24866-24878
Low-frequency vibrations coupled to high-frequency modes are known to influence the hydrogen bond strengths in a weakly interacting dimer. In this context, various acetic acid and acetamide dimers were analyzed using Møller-Plesset second-order pert
Publikováno v:
Vìsnik Dnìpropetrovsʹkogo Unìversitetu: Serìâ Hìmìâ, Vol 23, Iss 1, Pp 8-15 (2015)
Bulletin of Dnipropetrovsk University. Series Chemistry; Vol 23, No 1 (2015): Bulletin of Dnipropetrovsk University. Series Chemistry; 8-15
Вестник Днепропетровского университета. Серия химия; Vol 23, No 1 (2015): Bulletin of Dnipropetrovsk University. Series Chemistry; 8-15
Вісник Дніпропетровського університету. Серія хімія; Vol 23, No 1 (2015): Bulletin of Dnipropetrovsk University. Series Chemistry; 8-15
Bulletin of Dnipropetrovsk University. Series Chemistry; Vol 23, No 1 (2015): Bulletin of Dnipropetrovsk University. Series Chemistry; 8-15
Вестник Днепропетровского университета. Серия химия; Vol 23, No 1 (2015): Bulletin of Dnipropetrovsk University. Series Chemistry; 8-15
Вісник Дніпропетровського університету. Серія хімія; Vol 23, No 1 (2015): Bulletin of Dnipropetrovsk University. Series Chemistry; 8-15
An efficient approach for construction of physically justified STO(II)-3Gmag family basis sets for calculation of molecules magnetic properties has been proposed. The procedure of construction based upon the taken into account the second order of per
Publikováno v:
The journal of physical chemistry. A. 121(46)
The effect of substitution of phenyl and naphthyl rings to benzene was examined to elucidate the cation−π interactions involving alkali metal ions with 1,3,5-tri(phenyl)benzene (TPB) and 1,3,5-tri(naphthyl)benzene (TNB). Benzene, TPB, and four TNB
Publikováno v:
Journal of Molecular Modeling. 23
We report the comprehensive DFT based comparison of geometrical and energetic parameters of the d(A)3·d(T)3 and d(G)3·d(C)3 nucleic acid mini-helixes performed at B97-D3 and M06-2× levels of theory. We studied the ability of mini-helixes to retain
Publikováno v:
The Journal of Physical Chemistry A. 119:1190-1200
We have evaluated the performance of two of the recently developed density functionals (M06-2X and B2PLYP-D), which are widely used, by considering three important prototype systems, including benzene-acetylene, benzene-methane, and benzene-ammonia,
Autor:
Sedat Karabulut, Jerzy Leszczynski
Publikováno v:
Vibrational Spectroscopy. 74:1-5
A quantitative analysis method, combined experimental–computational approach (CECA), has been developed and applied for the detection of tautomer ratios of ethyl acetoacetate (eaa) in three organic solvents (acetonitrile, methanol, and chloroform).