Development of a Quantum Chemical Method Combined with a Theory of Solutions—Free-Energy Calculation for Chemical Reactions by Condensed Phase Simulations

2010 ◽  
pp. 283-351 ◽  
Author(s):  
Hideaki Takahashi ◽  
Nobuyuki Matubayasi ◽  
Masayoshi Nakano
Keyword(s):  
Free Energy ◽  
Chemical Reactions ◽  
Condensed Phase ◽  
Quantum Chemical ◽  
Chemical Method ◽  
Free Energy Calculation ◽  
Energy Calculation ◽  
Quantum Chemical Method

Enhanced QM/MM sampling for free energy calculation of chemical reactions: A case study of double proton transfer

2019 ◽  
Vol 150 (4) ◽  
pp. 044111 ◽  
Author(s):  
Liangxu Xie ◽  
Huimin Cheng ◽  
Dong Fang ◽  
Zhe-Ning Chen ◽  
Mingjun Yang
Keyword(s):  
Free Energy ◽  
Proton Transfer ◽  
Chemical Reactions ◽  
Free Energy Calculation ◽  
Energy Calculation ◽  
Double Proton Transfer

Free Energy Calculation Methods of Biomolecules

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

Solvation of ions by dipolar aprotic solvents and water. A CNDO/2 study

1985 ◽  
Vol 50 (11) ◽  
pp. 2493-2508 ◽  
Author(s):  
Petr Kyselka ◽  
Zdeněk Havlas ◽  
Ivo Sláma
Keyword(s):  
Binary Mixtures ◽  
Quantum Chemical ◽  
Chemical Method ◽  
Molecular Structures ◽  
Dimethyl Sulphoxide ◽  
Ternary Mixtures ◽  
Aprotic Solvents ◽  
Quantum Chemical Method ◽  
Solvation Of Ions ◽  
Dipolar Aprotic Solvents

Solvation of Li+, Be2+, Na+, Mg2+, and Al3+ ions has been studied in binary mixtures with dimethyl sulphoxide, dimethylformamide, acetonitrile and water, and in ternary mixtures of the organic solvents with water. The CNDO/2 quantum chemical method was used to calculate the energies of solvation, molecular structures and charge distributions for the complexes acetonitrile...ion (1:1, 2:1, 4:1), dimethyl sulphoxide...ion (1:1), dimethylformamide...ion (1:1), and acetonitrile (dimethyl sulphoxide, dimethylformamide)...ion...water (1:1:1).

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.

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