Cryo-EM and X-ray crystallography provide crucial experimental data for obtaining atomic-detail models of biomacromolecules. Refining these models relies on library-based stereochemical data, which, i...

The delivery efficiency of biologics via lipid nanoparticles (LNPs) is critically dependent on the incorporation of ionizable lipids. The subtle structural changes to these lipids led to dramatic vari...

Relative H-1 NMR spectra of neat [C4mim][BF4] and its aqueous mixtures have been computed with the near-quantitative accuracy for the first time, with root-mean square deviation of 0.2 ppm with respec...

We present an approach to accelerate the construction of reaction energy diagrams and mechanistic pathways of novel bimetallic catalytic systems by exploiting information on a known case, and we test...

Clusters of transition metal (TM) elements are becoming increasingly important in our daily lives for a wide ensemble of applications in catalysis and bio-fields, for health, energy and environmental...

We present a computational workflow, the conformal sampling of catalytic processes enhanced with extrapolation techniques (CSCP-X), for constructing machine-learning interatomic potentials (MLIPs) to...

Hybrid methods combining different levels of electronic structure quantum mechanical computations with vibrational perturbation theory have been increasingly used in anharmonic simulations of vibratio...

This focused review deals with the self-organization of diamondoid supramolecular complexes that are held together by intermolecular interactions. The cluster formation of diamondoid molecules in the...

Title: Thermomechanical properties of confined magnetic nanoparticles in electrospun polyacrylonitrile nanofiber matrix exposed to a magnetic environment: structure morphology Authors: ...