Unsaturated carbon–carbon bonds are one of the most common and important structural
motifs in many organic molecules, stimulating the continuous development of general …

New efficient redox flow batteries (RFBs) are currently of great interest for large-scale
storage of renewable energy. Further development requires the improvement of the redox …

The constant development of computer systems and infrastructure has allowed
computational chemistry to become an important component of environmental chemistry …

The energy loss experienced by organic photovoltaics (OPVs) is the difference between the
lowest photogenerated exciton energy of a donor or acceptor and the open circuit energy. It …

Clean and sustainable energy is becoming increasingly crucial to tackle the current energy
crisis. However, the intermittent nature of renewable energy sources presents a challenge …

The pyrolysis mechanism of pure HFO-1234yf and R32 is investigated by ReaxFF molecular
dynamics simulation (MD) and density function theory (DFT) calculation. There are 15 …

In this computational study, the electronic structure changes along the oxidative and
reductive quenching cycles of a homoleptic and a heteroleptic prototype Cu (I) photoredox …

A synthetic approach towards the 6H-benzo [c] chromene ring under visible light and
transition-metal-free conditions has been developed. Benzochromenes are synthesized …

We present a computational approach for predicting key properties of organic radical
anions, including excited-state lifetimes and redox potentials. The approach shows good …

The effect of water molecules on HFO-1234yf oxidation pyrolysis was investigated by
ReaxFF-molecular dynamics simulation from 1900 to 4200 K. The initial pyrolysis of HFO …