期刊： JOURNAL OF MOLECULAR MODELING, 2021; 27 (9)
In this paper, a novel molecularly imprinted polymer (MIP) for specific adsorption of steviol glycosides was designed, and the imprinting mechanism of......
期刊： JOURNAL OF MOLECULAR MODELING, 2021; 27 (5)
In this study, the non-covalent interactions between gold cluster and benzene have been evaluated at the PBE0-D3/def2-TZVP level of theory. Gold clust......
期刊： JOURNAL OF MOLECULAR MODELING, 2021; 27 (5)
The structure, electronic, and magnetic properties have been investigated by the first-principles calculations for paramagnetic, ferromagnetic, and an......
期刊： JOURNAL OF MOLECULAR MODELING, 2021; 27 (7)
In this study, 32 energetic compounds were designed using oxadiazoles (1,2,5-oxadiazole, 1,3,4-oxadiazole) as the parent by inserting different groups......
期刊： JOURNAL OF MOLECULAR MODELING, 2021; 27 (9)
Planarity is a very important structural character of molecules, which is closely related to many molecular properties. Unfortunately, there is curren......
期刊： JOURNAL OF MOLECULAR MODELING, 2021; 27 (5)
Neuroblastoma (NB), as a metastatic form of solid tumor, has a high fatality rate found in early childhood. The two anaplastic lymphoma kinase (ALK) n......
期刊： JOURNAL OF MOLECULAR MODELING, 2021; 27 (7)
Benefiting from the new strategy of oxidative azo coupling of the N-NH2 moiety, a series of energetic nitrogen-rich molecules with long catenated nitr......
期刊： JOURNAL OF MOLECULAR MODELING, 2021; 27 (9)
A theoretical study on the multi-channel hydrogen addition of maleimide containing 2-hydroxy-benzophenone onto polyethylene in ultra-violet (UV) radia......
期刊： JOURNAL OF MOLECULAR MODELING, 2021; 27 (8)
DNA methylation is important in regulation of gene expression and normal development because it alters the interplay between protein and DNA. Experime......
期刊： JOURNAL OF MOLECULAR MODELING, 2021; 27 (5)
We studied the properties of rigid dendrimers with different branching angles by means of Monte Carlo simulations on a coarse-grained level. It was fo......
期刊： JOURNAL OF MOLECULAR MODELING, 2021; 27 (5)
Cage-like and core-shell metallo-borospherenes exhibit interesting structures and bonding. Based on extensive global searches and first-principles the......
期刊： JOURNAL OF MOLECULAR MODELING, 2021; 27 (8)
The O(P-3)-initiated conversion mechanism and dynamics of CH3CHCO were researched in atmosphere by executing density functional theory (DFT) computati......
期刊： JOURNAL OF MOLECULAR MODELING, 2021; 27 (9)
Using density functional theory (DFT), enthalpy of formation (HOF), thermodynamic properties, and detonation properties of a series of tetrazine fused......
期刊： JOURNAL OF MOLECULAR MODELING, 2021; 27 (10)
The mechanism of formic acid decomposition on the Pd(111) surface has been investigated by several theoretical methods in previous studies, including ......
期刊： JOURNAL OF MOLECULAR MODELING, 2021; 27 (5)
The reaction mechanism of Pd2+-catalyzed regioselective C-H alkylation of indole with MesICH(2)CF(3)OTf has been investigated by the density functiona......
