期刊： JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 2020; 19 (5)
Recently, an anthraquinone-supported thiourea group linking a 1-aza-18-crown-6 macrocycle L has been the subject of extensive attention due to the per......
期刊： JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 2020; 19 (5)
The processes of population transfer in the ground electronic state of HCl molecule through the three transition schemes are investigated by numerical......
期刊： JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 2020; 19 (5)
Although the conversion of furfural to formic acid oxidized by H2O2 in formic acid is very high, the molecular mechanism remains unknown. This work de......
期刊： JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 2020; 19 (7)
Human glucokinase (GK) is a potentially attractive target for diabetes, playing a prominent role in the control of glucose homeostasis. Dorzagliatin i......
期刊： JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 2020; 19 (2)
Density functional theory (DFT) calculation has been applied to investigate the adsorption behaviors of reactive adsorbate and the reaction pathway of......
期刊： JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 2020; 19 (8)
The electronic transport properties of molecular device based on photochromic diarylethene with carbon nanotube electrode are investigated by density ......
期刊： JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 2020; 19 (8)
In order to compare the influence of binders on the oily exudation of cyclotrimethylenetrinitramine (RDX) based aluminized explosives, polyvinyl aceta......
期刊： JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 2020; 19 (3)
Riboswitch can bind small molecules to regulate gene expression. Unlike other RNAs, riboswitch relies on its conformational switching for regulation. ......
期刊： JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 2020; 19 (3)
To investigate the thermal behavior of complex model with amorphous region and crystallization region of cellulose II, the structures and properties o......
期刊： JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 2020; 19 (4)
Intrinsically disordered proteins (IDPs) are a class of proteins without stable three-dimensional structures under physiological conditions. IDPs exhi......
期刊： JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 2020; 19 (4)
The protein folding is an important scientific problem and many methods were designed to elucidate the protein folding and obtain insight into the mol......
期刊： JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 2020; 19 (1)
Dynamics of the H(D) + LiH+ -> H-2 (HD) + Li+ reaction has been investigated by means of quasi-classical trajectory (QCT) calculations on the groun......
期刊： JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 2020; 19 (1)
Bromobenzene is one of the organic pollutants that damage the natural environment and poses a serious threat to human health. Therefore, it is meaning......
