期刊： CHEMICAL PHYSICS, 2021; 543 ()
This work explores the pathway of changing fuel properties through doping aluminum from the perspective of chemical bonding reconstruction. The stable......
期刊： CHEMICAL PHYSICS, 2021; 546 ()
Conventional NMR is generally a technique for electronic ground state molecules. In this paper, the effect of electronic excitation on nuclear magneti......
期刊： CHEMICAL PHYSICS, 2021; 550 ()
In this paper, we explored the adsorption behavior of four kinds of characteristic gases dissolved in oil on Cr doped GaN monolayer. The results show ......
期刊： CHEMICAL PHYSICS, 2021; 546 ()
The paper systematically investigates the effects of torsional deformation for monolayer graphene-like transition metal disulfide-WS2 using first-prin......
期刊： CHEMICAL PHYSICS, 2021; 549 ()
The many-body expansion approach (MBE) is employed to build potential energy surfaces (PESs) for nitrogen clusters, which serve as a possible candidat......
期刊： CHEMICAL PHYSICS, 2021; 545 ()
The confined high-temperature reaction and/or phase changes occurred in the nanopores of SiO2 aerogel modified by various oxides is intriguing but rec......
期刊： CHEMICAL PHYSICS, 2021; 548 ()
Photo-therapeutic applications require efficient photo-switchable anion receptor materials with high photoisomerization ratio, thermal stabilities, an......
期刊： CHEMICAL PHYSICS, 2021; 548 ()
The catalytic mechanisms of Pt3Ni cluster toward the conversion of ethane to ethylene and methane have been theoretically investigated at the BPW91/La......
期刊： CHEMICAL PHYSICS, 2021; 543 ()
In molecular dynamics, "adiabatic approximation" assumes that, when nuclei are moving, electrons always stay in the same instantaneous eigen-state, it......
期刊： CHEMICAL PHYSICS, 2021; 546 ()
1,5-Diamino-1H-1,2,3,4-tetrazole (DAT) has attracted much attention due to its good thermal stability and high nitrogen content, as well as being a bu......
期刊： CHEMICAL PHYSICS, 2021; 548 ()
A Z-scheme Ag/AgBr/BiOBr photocatalyst was synthesized via photoreduction-precipitation method and the samples were characterised by X-ray diffraction......
期刊： CHEMICAL PHYSICS, 2021; 549 ()
The stabilization performance of Th@C74 series have been determined by using density functional theory methods combined with statistical thermodynamic......
期刊： CHEMICAL PHYSICS, 2021; 547 ()
Topological crystalline insulators have been confirmed to be topological insulators whose surface states are protected by the crystalline symmetry. A ......
期刊： CHEMICAL PHYSICS, 2021; 548 ()
A novel all-carbon material with quasi 2D character, supertetrahedraphene, was proposed using carbon tetrahedron as the starting material. The geometr......
期刊： CHEMICAL PHYSICS, 2021; 543 ()
Reduced graphene oxide aerogels (RGOAs) were obtained through steam reduction of freeze-dried graphene oxide hydrogels with different suspension pH. X......
