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...
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...
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...
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...
Hybrid methods combining different levels of electronic structure quantum mechanical computations with vibrational perturbation theory have been increasingly used in anharmonic simulations of vibratio...
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 ...
A new approach that allows for the calculation of interaction-induced properties exclusively from the properties of monomers is presented. The method is derived in the spirit of the symmetry-adapted p...
Title: On the mechanism behind the enhanced solubility of glibenclamide in aqueous ionic liquid solution Authors: Žyginta Murnikova, Vytautas Klimavicius, ...
