Classical molecular dynamics (MD) simulations and M06-2X hybrid density functional theory
calculations have been performed to investigate the interaction of various nonaqueous …

Light olefins are mainly produced by naphtha steam cracking, which is among the more
energy intensive processes in the petrochemical industry. To save energy, some alternatives …

Quinones are promising electrode materials for lithium-ion batteries (LIBs), but their structure–
electrochemical property relationship remains unclear. The aim of this study is to unravel the …

A sensitive and stable signal multiplied quinone-linked immunosorbent assay (Multi-
QuLISA) was developed. In Multi-QuLISA, an oligomerized quinone linked to biotin, namely …

Adaptive biasing force molecular dynamics simulations and density functional theory
calculations were performed to understand the interaction of Li+ with pure carbonates and …

The electronic structures of 206 carbonyls and methylene derivatives based on conjugated
cyclic hydrocarbons are computationally studied in this work using theoretical methods of …

The most used kind of immunoassay is enzyme-linked immunosorbent assay (ELISA);
however, enzymes suffer from steric effects, low stability, and high cost. Our research group …

The negative ion photoelectron spectra of 1, 2-dicyanobenzene (o-DCNB), 1, 3-
dicyanobenzene (m-DCNB), and 1, 4-dicyanobenzene (p-DCNB) radical anions (DCNB·–) …

The current study on the antioxidant activity of kojic acid and 3‐hydroxypyridine‐4‐one
derivatives was performed by implementation of density functional theory calculations with …

In this paper, the generalized Kohn-Sham energy decomposition analysis (GKS-EDA)
scheme is extended to molecular interactions in open shell singlet states, which is a …