QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure
calculations and materials modeling, based on density-functional theory, plane waves, and …

The specific optical absorption of an organic semiconductor is critical to the performance of
organic optoelectronic devices. For example, higher light-harvesting efficiency can lead to …

pH–rate profiles for aqueous–organic protodeboronation of 18 boronic acids, many widely
viewed as unstable, have been studied by NMR and DFT. Rates were pH-dependent, and …

Transition-metal centers are the active sites for a broad variety of biological and inorganic
chemical reactions. Notwithstanding this central importance, density-functional theory …

Deep generative models have been praised for their ability to learn smooth latent
representations of images, text, and audio, which can then be used to generate new …

Lignin in plant cell walls is a potential renewable source of biofuels, chemicals, and value-
added products. It consists of various aryl ethers, irregularly connected by a variety of …

Develo** new and facile strategies for multiple‐site reversible chemical absorption of
pollutant gases is of wide interests in chemical engineering research. Herein, a series of …

Newly synthesized rhodamine derivatives, L 1 and L 2, are found to bind specifically to Hg2+
or Cr3+ in presence of large excess of other competing ions with associated changes in their …

A novel strategy based on the concept of preorganization and cooperation has been
designed for a superior capacity to capture low‐concentration CO2 by imide‐based ionic …

A fully polarizable implementation of the hybrid quantum mechanics/molecular mechanics
approach is presented, where the classical environment is described through the AMOEBA …