A Novel Quantum Chemical Approach to the Free Energy Calculation for the One-electron Reduction of Coenzyme in Solution and Biological System

2006 ◽  
pp. 1533-1535
Author(s):  
Hideaki Hajime Ohno ◽  
Ryohei Kishi ◽  
Suguru Ohta ◽  
Shin-ichi Furukawa ◽  
Masayoshi Nakano
Keyword(s):  
Free Energy ◽  
Biological System ◽  
Quantum Chemical ◽  
Free Energy Calculation ◽  
Energy Calculation ◽  
Chemical Approach ◽  
Quantum Chemical Approach ◽  
Electron Reduction ◽  
The One

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2011 ◽  
Vol 27 (5) ◽  
pp. 395-402 ◽  
Author(s):  
Changjun CHEN ◽  
Yanzhao HUANG ◽  
Yi XIAO
Keyword(s):  
Free Energy ◽  
Free Energy Calculation ◽  
Energy Calculation ◽  
Calculation Methods

scholarly journals Predicting gas selectivity in organic ionic plastic crystals by free energy calculations

RSC Advances ◽  
2021 ◽  
Vol 11 (32) ◽  
pp. 19623-19629
Author(s):  
Vinay S. Kandagal ◽  
Jennifer M. Pringle ◽  
Maria Forsyth ◽  
Fangfang Chen
Keyword(s):  
Free Energy ◽  
Gas Separation ◽  
Free Energy Calculations ◽  
Free Energy Calculation ◽  
Energy Calculation ◽  
Plastic Crystal ◽  
Plastic Crystals ◽  
New Type ◽  
Gas Molecules ◽  
Gas Selectivity

The free energy calculation shows the different free energy changes of the adsorption and absorption of gas molecules into an organic ionic plastic crystal, successfully predicting the gas selectivity of this new type of gas separation material.

Using a quantum-chemical approach for the investigation of corrosion on surfaces of metals and alloys

2011 ◽  
Vol 47 (2) ◽  
pp. 137-149
Author(s):  
V. I. Pokhmurs’kyi ◽  
S. A. Kornii ◽  
V. I. Kopylets’
Keyword(s):  
Quantum Chemical ◽  
Metals And Alloys ◽  
Chemical Approach ◽  
Quantum Chemical Approach
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