期刊： STRUCTURAL CHEMISTRY, ; ()
Density functional theory was used to study the adsorption behavior of ibuprofen (IBP) on an aluminum nitride (AlN) nanocage. The adsorption energy of......
期刊： STRUCTURAL CHEMISTRY, ; ()
By applying density functional theory (DFT), the interaction of BC2N nanotubes (BC2NNTs) and tyrosine amino acid in the solvent and gas phases was inv......
期刊： STRUCTURAL CHEMISTRY, ; ()
N-doped graphdiyne (N-graphdiyne) is a new kind of alkynyl carbon material whose structure resembles graphdiyne. This study describes the Mn-modified ......
期刊： STRUCTURAL CHEMISTRY, ; ()
This paper presents a detailed theoretical investigation on the interaction between methylmethoxy (CH3OCH2) and nitrogen monoxide (NO) during thermal ......
期刊： STRUCTURAL CHEMISTRY, ; ()
Various 1,2,5-oxadiazole-1,2,3,4-tetrazole-based high-energy materials were designed and their properties investigated. Their heat of formation, deton......
期刊： STRUCTURAL CHEMISTRY, ; ()
Cage compounds such as hexanitroadamantane (HNA) and hexanitrohexaazaisowurtzitane (HNIW, CL-20) constitute an important category of energetic compoun......
期刊： STRUCTURAL CHEMISTRY, 2020; 31 (5)
A series of strontium para-tetraphenyl porphyrins (SrTRPPs) with different electron property substituents (R = -NH2, -OCH3, -H, -F, -COOH, -NO2) on th......
期刊： STRUCTURAL CHEMISTRY, 2020; 31 (5)
To clear the adsorption site of CO on the surface of the nanosized SnO2 film, the structures, stability, and electronic characteristics of the CO-adso......
期刊： STRUCTURAL CHEMISTRY, 2020; 31 (5)
Cationic and neutral halogen bonding (XB) donors use two types (I and II) of intramolecular hydrogen bonding (HB) to preorganize structures and increa......
期刊： STRUCTURAL CHEMISTRY, 2020; 31 (3)
Detonation characteristics of hydrocarbon fuels are important indexes for their safety evaluation and protection. To investigate the detonation charac......
期刊： STRUCTURAL CHEMISTRY, 2020; 31 (3)
In this work, we conducted ab initio calculations to evaluate the properties of M-H center dot center dot center dot pi interactions between the metal......
期刊： STRUCTURAL CHEMISTRY, 2020; 31 (6)
The structures, magnetic, and electronic properties of the ground-state (Fe2N)(m)(m = 1-4) and (Fe3N)(n)(n = 1-3) clusters have been investigated by u......
期刊： STRUCTURAL CHEMISTRY, 2020; 31 (6)
The structures and magnetic and electronic attributes of the Fen + 1@C(32)and FenN@C-32(n = 1-3) clusters have been investigated by the PBE function. ......
期刊： STRUCTURAL CHEMISTRY, 2020; 31 (6)
The nature of intermolecular interactions between BN nanocones (BNNCs) and temozolomide (TMZ) drug has been described by using Wiberg bond index (WBI)......
期刊： STRUCTURAL CHEMISTRY, 2020; 31 (6)
The effect of water (W), ammonia (AM), formic acid (FA), or sulfuric acid (SA) on the HCN + H2O reaction in the aqueous solution has been investigated......
