Abstract Version 5.0 of the ORCA quantum chemistry program suite was released in July
2021. ORCA 5.0 represents a major improvement over all previous versions of ORCA and …

In this paper, the history, present status, and future of density-functional theory (DFT) is
informally reviewed and discussed by 70 workers in the field, including molecular scientists …

Analysis of electron wavefunction is a key component of quantum chemistry investigations
and is indispensable for the practical research of many chemical problems. After more than …

Among the more sustainable battery chemistries, the aqueous zinc system is receiving
renewed interest. To accelerate the practical applications of this promising technology, an …

Organic light-emitting diode (OLED) technology is promising for ultrahigh-definition displays
and other applications, but further improvements in efficiency and colour purity are desired …

Neodymium is a critical metal essential for advancing sustainable clean energy
technologies, as it is a crucial component in the manufacturing of NdFeB permanent …

Nitrogen scanning in aryl fragments is a valuable aspect of the drug discovery process, but
current strategies require time-intensive, parallel, bottom-up synthesis of each pyridyl isomer …

Energy decomposition analysis (EDA) is an important class of methods to explore the nature
of interaction between fragments in a chemical system. It can decompose the interaction …

Develo** a new generation of polymeric materials that integrate robust mechanical
properties with ultra-high self-healing efficiency at ambient temperature remains a …

Mechanistic investigations of the Ni-catalyzed asymmetric reductive alkenylation of N-
hydroxyphthalimide (NHP) esters and benzylic chlorides are reported. Investigations of the …