The reaction of CH₃NH₂ with O₂ on the singlet potential energy surfaces (PES) was carried out using the B3LYP, CCSD(T) and G3B3 theoretical approaches along with 6-311++G(3df,3pd) basis set. The suggested mechanism for the title reaction consists of one pre-reactive complex. From the pre-reactive complex, nine types of products, CH2NH+H2O2, CH3NH+OOH,...

In this investigation, the influence of doping graphene with silicon in the adsorption of alanine amino acid was inspected computationally. For this purpose, the structures of pure graphene, silicon doped graphene, alanine and 10 derived products of the alanine reaction with pure and silicon doped nano-adsorbents were optimized geometrically. Afterwards, the values of adsorption energy, formati...

In this study, the mean-field Ising model, using the Bogolyubov inequality which has been obtained in the framework of the generalized statistical thermodynamics (GST), and is suitable for nonextensive systems, has been investigated. Generalized expressions for the mean-field magnetization and free energy have been established. These new results have been verified by the fact that they transfor...

In this paper we translate Talagrand’s solution of the K-sat model at high temperature into the language of asymptotic Gibbs measures. Using exact cavity equations in the infinite volume limit allows us to remove many technicalities of the inductions on the system size, which clarifies the main ideas of the proof. This approach also yields a larger region of parameters where the system is in a ...

In this study, high energy energy derivatives of TEX with different carbon-containing fullerenes at different temperature conditions were studied using density functional theory. For this purpose, the materials were first geometric optimized, then the thermodynamic parameters were calculated for all of them. Then, the process of changing the energy-dependent parameters such as specific heat cap...

Objective (s): The present study aimed to assess the adsorption of fullerene C24 with Melphalan anticancer agent in a solvent phase (water) at the B3LYP/6-31G (d) theoretical level.Materials and Methods: Initially, the structures of Melphalan and fullerene complexes were optimized in four configurations. Afterwards, IR calculations and molecular orbital analysis were performed. In addition, som...

Anfinsen’s thermodynamic hypothesis is reviewed and misunderstandings are clarified. It really should be called the thermodynamic principle of protein folding. Energy landscape is really just the mathematical graph of the Gibbs free energy function ( ) X; , N G U E , a very high dimensional hyper surface. Without knowing it any picture of the Gibbs free energy landscape has no theoretical base,...