Computational infrared and Raman spectra by hybrid QM/MM techniques: a study on molecular and catalytic material systems.
Philos Trans A Math Phys Eng Sci
; 381(2250): 20220234, 2023 Jul 10.
Article
em En
| MEDLINE
| ID: mdl-37211033
ABSTRACT
Vibrational spectroscopy is one of the most well-established and important techniques for characterizing chemical systems. To aid the interpretation of experimental infrared and Raman spectra, we report on recent theoretical developments in the ChemShell computational chemistry environment for modelling vibrational signatures. The hybrid quantum mechanical and molecular mechanical approach is employed, using density functional theory for the electronic structure calculations and classical forcefields for the environment. Computational vibrational intensities at chemical active sites are reported using electrostatic and fully polarizable embedding environments to achieve more realistic vibrational signatures for materials and molecular systems, including solvated molecules, proteins, zeolites and metal oxide surfaces, providing useful insight into the effect of the chemical environment on the signatures obtained from experiment. This work has been enabled by the efficient task-farming parallelism implemented in ChemShell for high-performance computing platforms. This article is part of a discussion meeting issue 'Supercomputing simulations of advanced materials'.
Texto completo:
1
Base de dados:
MEDLINE
Idioma:
En
Revista:
Philos Trans A Math Phys Eng Sci
Assunto da revista:
BIOFISICA
/
ENGENHARIA BIOMEDICA
Ano de publicação:
2023
Tipo de documento:
Article
País de afiliação:
Reino Unido