Metadynamics is a popular enhanced sampling algorithm for computing the free energy
landscape of rare events by using molecular dynamics simulation. Ten years ago, Tiwary …

This study reports the sintering of zinc oxide (ZnO) through the comparison between the
hydrothermal sintering (HS) and the cold sintering process (CSP) operating in closed and …

The availability of carbon dots (CDots) with bright red photoluminescence (PL) would
significantly broaden the range of their biological and optoelectronic applications. We …

The presence of leachable ions in multicomponent silicate glasses complicates the
understanding of their surface structure and chemistry under a humid or aqueous …

Relatively weak red photoluminescence of carbon dots (CDots) is a major challenge on the
way to their successful implementation in biological and optoelectronic devices. We present …

This work provides insights to understand the selectivity during the reduction of CO2 with
metalloporphyrin (MP) catalysts. The attack of a nucleophile on the carbon of the CO2 …

The development and first applications of a new periodic energy decomposition analysis
(pEDA) scheme for extended systems based on the Kohn-Sham approach to density …

We report a joint experimental and computational work on new organic donor–acceptor dye
sensitizers in which a carbazole (CZ) and a phenothiazine (PTZ) units are linked together by …

The enhancement mechanism due to the molecule–surface chemical interaction in surface-
enhanced Raman scattering (SERS) has been characterized using a theoretical approach …

Computational modeling of the enzymatic activity of B12‐dependent enzymes requires a
detailed understanding of the factors that influence the strength of the Co C bond and the …