Study of the Carbamate Stability of Amines Using ab Initio Methods and Free-Energy Perturbations

2006 ◽  
Vol 45 (8) ◽  
pp. 2497-2504 ◽  
Author(s):  
Eirik F. da Silva ◽  
Hallvard F. Svendsen
Keyword(s):  
Free Energy ◽  
Ab Initio ◽  
Ab Initio Methods ◽  
Free Energy Perturbations

Thermodynamic Analysis of a Brown Glass Containing Fe, C and S

2012 ◽  
Vol 591-593 ◽  
pp. 973-976
Author(s):  
Chang Sheng Hu ◽  
Jun Zhang ◽  
Hong Fei Yan ◽  
Jin Xin He
Keyword(s):  
Free Energy ◽  
Ab Initio ◽  
Gibbs Free Energy ◽  
Chemical Stability ◽  
Ground State ◽  
Heat Stability ◽  
High Energy ◽  
Ab Initio Methods ◽  
Ab Initio Method ◽  
Ring Molecules

The ground state geometrical of cyclic sulfur molecules S8 has been studied with RHF/6-311G* of ab initio methods. Gibbs free energy of CO, SO2, S8 and CO2 from 300 to 1673K has been calculated using ab initio method. Besides, the reaction free enthalpies were calculated. The results show that resultants of reaction of CO and SO2 are S8 and CO2 below 1451K and the reaction is spontaneous.Fe2O3 in glass can is reduced into FeO whose redox number is negative. The Gibbs free energy of FeO is smaller than that of FeS while chemical stability of FeO is higher than that of FeS. Structures of cycle sulfur are versatile. Bond energy of S8, S12 and S18 is broken, which need high energy. When small sulfur ring molecules be formed, the chemical and heat stability of S8 are improved.

Determination of acidic dissociation constants of L-phenylalanyl-glycine and L-alanyl-L-alanine in water using ab initio methods

2014 ◽  
Vol 2 (42) ◽  
pp. 263-263
Author(s):  
Farhoush Kiani ◽  
Mahmoud Tajbakhsh ◽  
Fereydoon Ashrafi ◽  
Nesa Shafiei ◽  
Azar Bahadori ◽  
...  
Keyword(s):  
Ab Initio ◽  
Dissociation Constants ◽  
Ab Initio Methods ◽  
Acidic Dissociation

A molecular dynamics study on liquid 1-octanol. Part 3. Evaluating octanol/water partition coefficients of novel thrombin inhibitors via free-energy perturbations

2005 ◽  
Vol 102 (5) ◽  
pp. 542-553 ◽  
Author(s):  
César Augusto Fernandes De Oliveira ◽  
Cristiano Ruch Werneck Guimarães ◽  
Heloisa De Mello ◽  
Aurea Echevarria ◽  
Ricardo Bicca De Alencastro
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Partition Coefficients ◽  
Thrombin Inhibitors ◽  
Free Energy Perturbations

Study of the structure and stability of aqua ions La(H2O) n 3+ (n = 8, 9) by ab initio methods

2008 ◽  
Vol 53 (8) ◽  
pp. 1249-1255 ◽  
Author(s):  
V. Yu. Buz’ko ◽  
I. V. Sukhno ◽  
M. B. Buz’ko ◽  
A. A. Polushin ◽  
V. T. Panyushkin
Keyword(s):  
Ab Initio ◽  
Ab Initio Methods ◽  
Structure And Stability
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