Guan, Jingcheng;
Lu, You;
Sen, Kakali;
Abdul Nasir, Jamal;
Desmoutier, Alec W;
Hou, Qing;
Zhang, Xingfan;
... Sokol, Alexey A; + view all
(2023)
Computational infrared and Raman spectra by hybrid QM/MM techniques: a study on molecular and catalytic material systems.
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences
, 381
(2250)
, Article 20220234. 10.1098/rsta.2022.0234.
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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'.
| Type: | Article |
|---|---|
| Title: | Computational infrared and Raman spectra by hybrid QM/MM techniques: a study on molecular and catalytic material systems |
| Location: | England |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1098/rsta.2022.0234 |
| Publisher version: | https://doi.org/10.1098/rsta.2022.0234 |
| Language: | English |
| Additional information: | © 2023 The Authors. Published by the Royal Society under the terms of the Creative Commons Attribution License http://creativecommons.org/licenses/by/4.0/, which permits unrestricted use, provided the original author and source are credited. |
| Keywords: | ChemShell, QM/MM, Raman, embedded cluster, infrared, vibrational spectroscopy |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science > Engineering Science Faculty Office UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10170637 |
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