Reliable Modeling of Anharmonic Spectra Line-Shapes from VPT2 and Hybrid QM Models: IR Spectrum of Uracil as a Test Case
Hybrid methods combining different levels of electronic structure quantum mechanical computations with vibrational perturbation theory have been increasingly used in anharmonic simulations of vibratio...
Self-Assembly of Diamondoid Clusters in Helium Nanodroplets Driven by Noncovalent Interactions
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...
Thermomechanical properties of confined magnetic nanoparticles in electrospun polyacrylonitrile nanofiber matrix exposed to a magnetic environment: structure
Title: Thermomechanical properties of confined magnetic nanoparticles in electrospun polyacrylonitrile nanofiber matrix exposed to a magnetic environment: structure morphology Authors: ...
Elucidating the Structures of Substituted Adamantyl Esters and Ethers Using Rotational Spectroscopy and Computations
Title: Elucidating the Structures of Substituted Adamantyl Esters and Ethers Using Rotational Spectroscopy and Computations Authors: Nataša Buric, Donatella Loru, ...
Enhanced Electromagnetic Wave Absorption in Mapbi3 Hybrid Perovskite Through a Defect-Tunable Green Synthesis
Title: Enhanced Electromagnetic Wave Absorption in Mapbi3 Hybrid Perovskite Through a Defect-Tunable Green Synthesis Authors: Yihui Cai, Dominique Begin, Christophe ...
Analytical Derivatives of Symmetry-Adapted Perturbation Theory Corrections for Interaction-Induced Properties
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...
