期刊： THEORETICAL CHEMISTRY ACCOUNTS, 2021; 140 (8)
The configurations, electronic and magnetic attributes of the TMFe2O4@C-n (TM = Mn, Fe, Co and Ni, n = 50, 60, 70) clusters have been investigated by ......
期刊： THEORETICAL CHEMISTRY ACCOUNTS, 2021; 140 (9)
The structures, stability and electronic attributes of the MgnN and MgnN2 (n = 1-6) clusters have been investigated by using density functional theory......
期刊： THEORETICAL CHEMISTRY ACCOUNTS, 2021; 140 (5)
Chromone (4H-chromen-4-one, 4H-1-benzopyran-4-one) heterocyclic compound has been widely used in traditional medicine, which has anti-allergy, anti-in......
期刊： THEORETICAL CHEMISTRY ACCOUNTS, 2021; 140 (7)
The ubiquitous presence of nitro-derivatives of polycyclic aromatic hydrocarbons like pyrene in the environment is a source of preoccupation given the......
期刊： THEORETICAL CHEMISTRY ACCOUNTS, 2021; 140 (6)
In this paper, the stable CoMo6S16 clusters are built as the models of catalyst to research the H-2 production reaction mechanism of Co-doped Mo-edge ......
期刊： THEORETICAL CHEMISTRY ACCOUNTS, 2021; 140 (7)
Triel bond, a recent emerging noncovalent interaction, has attracted extensive attention from physical and chemical scientists. Some triel atoms, such......
期刊： THEORETICAL CHEMISTRY ACCOUNTS, 2021; 140 (8)
The adsorption properties of the intermediates of oxygen reduction reaction on bismuthene and graphene/bismuthene heterojunctions have been studied, a......
期刊： THEORETICAL CHEMISTRY ACCOUNTS, 2021; 140 (7)
Designing highly efficient electrocatalysts for electrochemical reduction of CO2 (ERC) to value-added chemicals is a better approach to balance carbon......
期刊： THEORETICAL CHEMISTRY ACCOUNTS, 2021; 140 (6)
Quantum chemical studies using density functional theory were carried out on M(NHBMe)(2) and M[Mn(CO)(5)](2) (M=Zn, Cd, Hg) complexes. The calculation......
期刊： THEORETICAL CHEMISTRY ACCOUNTS, 2021; 140 (10)
Herein, the structure and electronic properties of Al/Mg-doped NaMO2 (M = V, Cr and Ni) have been studied systematically using ab initio calculations ......
期刊： THEORETICAL CHEMISTRY ACCOUNTS, 2021; 140 (5)
In order to understand the mechanism of molecular brake more clearly, the brake system (3-(9-triptycyl)-6,6 '-dimethoxy-2,2 '-bipyridine) was studied ......
期刊： THEORETICAL CHEMISTRY ACCOUNTS, 2021; 140 (7)
The two hydroxyl groups of the 4 ',7-dihydroxyfurano-3,2 '-flavylium cation (1), a synthetic analog of the aurone pigments of plants, have been shown ......
期刊： THEORETICAL CHEMISTRY ACCOUNTS, 2021; 140 (9)
How to quantitatively appreciate the nature and origin of rotation barriers arising from conformational changes of biologically and pharmaceutically e......
期刊： THEORETICAL CHEMISTRY ACCOUNTS, 2021; 140 (6)
Hexagonal boron nitride (h-BN) is considered a potential hydrogen storage material. We report the h-BN bilayer hydrogen storage capacity in the presen......
期刊： THEORETICAL CHEMISTRY ACCOUNTS, 2021; 140 (9)
The emergence of vanadium oxide supports as effective and selective catalysts prompted a systematic density-functional theory (DFT) study of small clu......
