Nowadays, many chemical investigations are supported by routine calculations of molecular
structures, reaction energies, barrier heights, and spectroscopic properties. The lion's share …

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 …

Deep-learning methods have revolutionized protein structure prediction and design but are
presently limited to protein-only systems. We describe RoseTTAFold All-Atom (RFAA), which …

Catalyst discovery and optimization is key to solving many societal and energy challenges
including solar fuel synthesis, long-term energy storage, and renewable fertilizer production …

We present a robust and efficient method to implicitly account for solvation effects in modern
semiempirical quantum mechanics and force fields. A computationally efficient yet accurate …

Compared with peripheral late-stage transformations mainly focusing on carbon–hydrogen
functionalizations, reliable strategies to directly edit the core skeleton of pharmaceutical lead …

Transition-metal complexes are attractive targets for the design of catalysts and functional
materials. The behavior of the metal–organic bond, while very tunable for achieving target …

Carbon nanodots (CNDs) are the latest and most shining rising stars among
photoluminescent (PL) nanomaterials. These carbon-based surface-passivated …

Sequentially deposited organic solar cells (SD‐OSCs) have attracted great attention owing
to their ability in achieving a more favorable, vertically phase‐separated morphology to …