Excited state aromaticity and antiaromaticity: opportunities for photophysical and photochemical rationalizations
M Rosenberg, C Dahlstrand, K Kilsa… - Chemical …, 2014 - ACS Publications
Aromaticity is one of the most widely applied concepts within chemistry. It plays a major role
in the rationalization of a range of chemical properties in the electronic ground state, despite …
in the rationalization of a range of chemical properties in the electronic ground state, despite …
Quantification of “fuzzy” chemical concepts: a computational perspective
Chemists recurrently utilize “fuzzy” chemical concepts (eg atomic charges, the chemical
bond, strain, aromaticity, branching, etc.), which lack unique quantitative assessments but …
bond, strain, aromaticity, branching, etc.), which lack unique quantitative assessments but …
Diverse anisotropy of phonon transport in two-dimensional group IV–VI compounds: A comparative study
New classes of two-dimensional (2D) materials beyond graphene, including layered and
non-layered, and their heterostructures, are currently attracting increasing interest due to …
non-layered, and their heterostructures, are currently attracting increasing interest due to …
Three-Dimensional Fully Conjugated Covalent Organic Frameworks for Efficient Photocatalytic Water Splitting
Y Wan, P Sun, L Shi, X Yan… - The Journal of Physical …, 2023 - ACS Publications
Covalent organic frameworks (COFs) are promising photocatalysts for water splitting, but
their efficiency lags behind that of inorganic counterparts partly due to the limited charge …
their efficiency lags behind that of inorganic counterparts partly due to the limited charge …
Enhanced photocatalytic degradation of bisphenol A by a novel donor–acceptor g-C3N4: π-π interactions boosting the adsorption and electron transfer behaviors
The interaction and electron transfer between pollutant molecules and photocatalysts are
critical to the degradation process but has been rarely studied. In the present contribution …
critical to the degradation process but has been rarely studied. In the present contribution …
An extended carbonyl-rich conjugated polymer cathode for high-capacity lithium-ion batteries
Organic materials have attracted extensive attention for use in lithium-ion batteries due to
the flexible designability of their structures and their high theoretical capacities. However …
the flexible designability of their structures and their high theoretical capacities. However …
Resonant bonding driven giant phonon anharmonicity and low thermal conductivity of phosphorene
Two-dimensional (2D) phosphorene, which possesses fascinating physical and chemical
properties distinctively different from other 2D materials, calls for a fundamental …
properties distinctively different from other 2D materials, calls for a fundamental …
Elucidating the electronic synergetic effects in heteroatomic doped FeN4-CNR (R=-F,-Cl,-Br) oxygen reduction catalysts
The structural and electronic characteristics of FeN4 are the determining factors in the
catalytic performance of heat-treated Fe-NC materials, as they serve as active sites. The …
catalytic performance of heat-treated Fe-NC materials, as they serve as active sites. The …
First-principles calculations of the electronic properties of two-dimensional pentagonal structure XS2 (X= Ni, Pd, Pt)
Abstract Two-dimensional (2D) transition metal dichalcogenides (TMDs) have aroused
enormous interests due to their novel physical properties and wide ranges of potential …
enormous interests due to their novel physical properties and wide ranges of potential …
Computational chemistry methods for modelling non-covalent interactions and chemical reactivity—An overview
Herein, we review state-of-the-art computational chemistry approaches utilized to routinely
investigate non-covalent interactions, from weak hydrogen bonds, to π-stacking and σ-hole …
investigate non-covalent interactions, from weak hydrogen bonds, to π-stacking and σ-hole …