ArticlePhilosophical transactions. Series A, Mathematical, physical, and engineering sciences2023
Computational infrared and Raman spectra by hybrid QM/MM techniques: a study on molecular and catalytic material systems.
Article in Philosophical transactions. Series A, Mathematical, physical, and engineering sciences, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
4 citing papers in PubMed.
- Polarity‑controlled Lewis acid catalysis in the Diels-Alder reaction of cyclopentadiene and acrolein: a DFT and global electron density transfer (GEDT) analysis of BFJournal of molecular modeling · 2026Article
- VeloxChem: Large-Scale DFT Calculations of Geometric Derivatives up to Second Order for Simulation of IR Spectra.The journal of physical chemistry. A · 2026Article
- Computational infrared and Raman spectra by hybrid QM/MM techniques: a study on molecular and catalytic material systems.Philosophical transactions. Series A, Mathematical, physical, and engineering sciences · 2023Article
- Supercomputing modelling of advanced materials: preface.Philosophical transactions. Series A, Mathematical, physical, and engineering sciences · 2023Article
Corrections and comments
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Authors and funding
17 authors.
Funding
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'.
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