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: ...

Title: Elucidating the Structures of Substituted Adamantyl Esters and Ethers Using Rotational Spectroscopy and Computations Authors: Nataša Buric, Donatella Loru, ...

Title: Enhanced Electromagnetic Wave Absorption in Mapbi3 Hybrid Perovskite Through a Defect-Tunable Green Synthesis Authors: Yihui Cai, Dominique Begin, Christophe ...