期刊： MOLECULAR PHYSICS, 2021; 119 (11)
On the basis of the time-dependent density functional theory (TD-DFT) method, two C-28 isomers and three C-30 isomers were theoretically distinguished......
期刊： MOLECULAR PHYSICS, 2021; 119 (11)
The nano-based drug delivery system has become a promising strategy for improving the efficiency of therapy. In this work, the adsorption and desorpti......
期刊： MOLECULAR PHYSICS, 2021; 119 (10)
With inspiration derived from recent discoveries of the tubular molecular rotor TaB20 (-), we performed the structural, electronic and spectral proper......
期刊： MOLECULAR PHYSICS, 2021; 119 (12)
This work presents a time-dependent wave packet investigation for the reaction N(D-2) + H-2(X-1 sigma(+)(g)) based on the new potential energy surface......
期刊： MOLECULAR PHYSICS, 2021; 119 (14)
The reaction between O(P-3) and H2O is of significance in combustion, atmospheric and interstellar chemistry. Using an accurate full-dimensional poten......
期刊： MOLECULAR PHYSICS, 2021; 119 (11)
An ab initio dynamic study of the reactions of H atom with CH3OOH and CH3CH2OOH was performed over the temperature range of 250-1500K. The geometries ......
期刊： MOLECULAR PHYSICS, 2021; 119 (12)
The combined effects of temperature and pH on the radical scavenging capacity of anthocyanin were investigated using theoretical methods. The data rev......
期刊： MOLECULAR PHYSICS, 2021; 119 (11)
In this paper, Rh-doped S-vacancy PtS2 (Rh-PtS2) monolayer is proposed as a novel sensing material for SOF2 detection in order to evaluate the operati......
期刊： MOLECULAR PHYSICS, 2021; 119 (14)
Thrombin is the main target of antithrombotic and anticoagulant therapy. Although recent studies have shown that surface-modified fullerene derivative......
期刊： MOLECULAR PHYSICS, 2021; 119 (14)
To investigate the application of metal-doped two-dimensional (2D) nanomaterials for SF6 decomposed gases sensors, density functional theory (DFT) cal......
期刊： MOLECULAR PHYSICS, 2021; 119 (11)
Orientation arrangement of hydration shells for hydrated cation plays an important role in solid-liquid interfaces. However, there is still poor under......
期刊： MOLECULAR PHYSICS, 2021; 119 (14)
First-principles calculations based on spin-polarised density functional theory have been used here to investigate the structural, electronic and magn......
期刊： MOLECULAR PHYSICS, 2021; 119 (12)
Paeonol (2-hydroxy-4-methoxyacetophenone) is the main active ingredient of Traditional Chinese Medicine Moutan Cortex and has a wide range of pharmaco......
期刊： MOLECULAR PHYSICS, 2021; 119 (10)
The dynamics studies of the Au+ + HD (v (0) = 0, j (0) = 0) -> AuH+/AuD+ + D/H reaction are carried out using time-dependent quantum wave packet an......
期刊： MOLECULAR PHYSICS, 2021; 119 (14)
The C3H3 center dot + CH3OH and C3H3 center dot + C2H5OH reactions were characterised using MP2 and M06-2X theories. For the two reactions, a total of......
