scholarly journals Quantum-chemical calculation of the free energy of binding of vinpocetine molecules with surface of silicon and silicon dioxide

2018 ◽  
Vol 22 (1) ◽  
pp. 124-133
Author(s):  
Yuliya Polkovnikova ◽  
Alexandr Lenshin ◽  
Pavel Seredin ◽  
Kseniya Koryanova
Keyword(s):  
Free Energy ◽  
Silicon Dioxide ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Chemical Calculation ◽  
Free Energy Of Binding

scholarly journals Quantum-chemical calculation free energy of vinpocetine molecule release from sodium alginate

2018 ◽  
Vol 22 (1) ◽  
pp. 116-123
Author(s):  
Yuliya Polkovnikova ◽  
Kseniya Korynova ◽  
Amila Jeewantha Halahakoon
Keyword(s):  
Free Energy ◽  
Sodium Alginate ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Chemical Calculation

scholarly journals Quantum-Chemical Calculation of 29Si NMR Spectrum of Silicon Dioxide Fullerene-Like Molecules

2015 ◽  
Vol 6 (2) ◽  
pp. 263-268 ◽  
Author(s):  
O.V. Filonenko ◽  
◽  
V.S. Kuts ◽  
M.I. Terebinska ◽  
V.V. Lobanov ◽  
...  
Keyword(s):  
Silicon Dioxide ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
29Si Nmr ◽  
Chemical Calculation ◽  
Nmr Spectrum

Examination on Permittivity Estimation of Hydrocarbon-based Thermosetting Resin based on Quantum Chemical Calculation

2017 ◽  
Vol 137 (11) ◽  
pp. 626-631 ◽  
Author(s):  
Yuki Fuchi ◽  
Ryota Nakasako ◽  
Masahiro Kozako ◽  
Masayuki Hikita ◽  
Nobuhito Kamei
Keyword(s):  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Chemical Calculation ◽  
Thermosetting Resin

Effect of temperature on chiroptical and conformational properties of acyclic ketoses

1980 ◽  
Vol 45 (2) ◽  
pp. 475-481
Author(s):  
Slavomír Bystrický ◽  
Tibor Sticzay ◽  
Igor Tvaroška
Keyword(s):  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Conformational Mobility ◽  
Effect Of Temperature ◽  
Chemical Calculation ◽  
Cd Spectra ◽  
Conformational Properties ◽  
Temperature Dependences

Conformational mobility of tetruloses, 2-pentuloses, D-3-pentulose and 4-deoxy-L-pentulose was studied by measuring temperature dependences of CD spectra in the region +40°C to -140°C in a methanol-ethanol (1:4) mixture. The changes in spectra reflect the population of rotamers around bonds to the carbonyl chromophore. The most stable conformers were determined by PCILO quantum chemical calculation.

scholarly journals Preamble from the Guest Editor of Special Issue “DFT Quantum-Chemical Calculation of Metal Clusters”

Molecules ◽  
2021 ◽  
Vol 26 (2) ◽  
pp. 442
Author(s):  
Oleg V. Mikhailov
Keyword(s):  
Guest Editor ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Chemical Structure ◽  
Metal Clusters ◽  
Chemical Calculation ◽  
Special Issue

As known, the concept of “cluster” is collective and includes substances that are quite diverse in composition and chemical structure [...]

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