期刊： THEORETICAL CHEMISTRY ACCOUNTS, 2023; 142 (1)
Due to relativistic effects, Au exhibits unusual properties among the coinage metals. In addition to being reactive at the nanoscale, Au behaves like ......
期刊： THEORETICAL CHEMISTRY ACCOUNTS, 2023; 142 (2)
The effect of oriented external electric fields (OEEF) on chemical reactivity has been studied theoretically and computationally in the last decades. ......
期刊： THEORETICAL CHEMISTRY ACCOUNTS, 2023; 142 (3)
Molecules with inverted carbon geometries like [1.1.1] and [2.2.2]-propellanes have been a subject of great interest from theoretical viewpoint. Never......
期刊： THEORETICAL CHEMISTRY ACCOUNTS, 2023; 142 (5)
The accurate determination of the spectral data for strained molecules is challenging, as their geometries in solid state and in solution may differ b......
期刊： THEORETICAL CHEMISTRY ACCOUNTS, 2023; 142 (10)
A DFT study was carried out to explore the properties of two nonplanar pi-conjugated systems that share dibenzo[a,e]-cyclooctatetraene (DBCOT) as a fu......
期刊： THEORETICAL CHEMISTRY ACCOUNTS, 2023; 142 (2)
The quantum-classical correspondence in a model four-well potential, exhibiting both first- and second-order saddle points, is analyzed based on Bohm-......
期刊： THEORETICAL CHEMISTRY ACCOUNTS, 2023; 142 (8)
The sluggish kinetics of the oxygen reduction reaction (ORR) is a major hurdle for the development of efficient fuel cells. The conventional Pt based ......
期刊： THEORETICAL CHEMISTRY ACCOUNTS, 2023; 142 (12)
In this study, we investigate the autodetachment dynamics of the 1-nitropropane anion after vibrational excitation of the energetically lowest C-H str......
期刊： THEORETICAL CHEMISTRY ACCOUNTS, 2023; 142 (1)
DFT reactivity descriptors, the ultraviolet-visible spectra and hydrolysis mechanism of three cationic dyes [Malachite Green (MG), Brilliant Green (BG......
期刊： THEORETICAL CHEMISTRY ACCOUNTS, 2023; 142 (1)
Using density functional theory, we have designed novel metal-free organic superalkalis by rational modification of the aromatic molecule benzene. The......
期刊： THEORETICAL CHEMISTRY ACCOUNTS, 2023; 142 (7)
An interesting chiral molecule with a double half-twisted pi-electron system has been investigated with theoretical calculations. To investigate the g......
期刊： THEORETICAL CHEMISTRY ACCOUNTS, 2023; 142 (8)
The realization of both thermally activated delayed fluorescence (TADF) and room-temperature phosphorescence (RTP) from a single molecule is highly ad......
期刊： THEORETICAL CHEMISTRY ACCOUNTS, 2023; 142 (12)
Acrylates are used in cosmetics, orthopedics, paints, coatings, adhesives, textiles, and biomedical applications such as contact lenses and bone cemen......
期刊： THEORETICAL CHEMISTRY ACCOUNTS, 2023; 142 (12)
The two lowest excited singlet states of trans-hexatriene and cis-hexatriene are studied by multireference perturbation theory approaches (NEVPT2 and ......
期刊： THEORETICAL CHEMISTRY ACCOUNTS, 2023; 142 (2)
A first-principle study of (Pt3Cu)(n) n = 10-11 nanoclusters was performed using the linear combination of Gaussian-type orbitals within the auxiliary......
