• Corpus ID: 202538556

A Simplified Approach to Simulating Raman Spectra from Ab Initio Molecular Dynamics.

@article{Apr2019ASA,
  title={A Simplified Approach to Simulating Raman Spectra from Ab Initio Molecular Dynamics.},
  author={Edoardo Apr{\'a} and Ashish Mohan Bhattarai and Eric Baxter and Grant E. Johnson and Niranjan Govind and Patrick Z. El-Khoury},
  journal={arXiv: Chemical Physics},
  year={2019}
}
We describe a simplified approach to simulating Raman spectra using ab initio molecular dynamics (AIMD) calculations. Our protocol relies on on-the-fly calculations of approximate molecular polarizabilities using a sum over orbitals (as opposed to states) method. 

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References

SHOWING 1-10 OF 45 REFERENCES

Computing vibrational spectra from ab initio molecular dynamics.

The AIMD approach turns out to give superior results when anharmonicity effects are of particular importance, and the application to bulk phase systems, which are not directly accessible by static calculations, but for which the AIMd spectra also provide a very good approximation to experimental data.

Time Domain Simulations of Single Molecule Raman Scattering.

A complete understanding of single molecule Raman scattering needs to account for molecular conformational flexibility and nonequilibrium chemical phenomena in addition to local optical fields and modified selection rules.

Machine learning molecular dynamics for the simulation of infrared spectra† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc02267k

Artificial neural networks are combined with molecular dynamics to simulate molecular infrared spectra including anharmonicities and temperature effects.

On some approximations in applications of Xα theory

An approximate Xα functional is proposed from which the charge density fitting equations follow variationally. LCAO Xα calculations on atomic nickel and diatomic hydrogen show the method independent

Nonequilibrium Chemical Effects in Single-Molecule SERS Revealed by Ab Initio Molecular Dynamics Simulations.

Underappreciated chemical phenomena in ultrasensitive SERS is explored, governed by the conformational dynamics of a molecule interacting with a metallic cluster, in a simulated single-molecule SERS spectra.

Simulations of vibrational spectra from classical trajectories: calibration with ab initio force fields.

An algorithm allowing simulating vibrational spectra from classical time-dependent trajectories was applied for infrared absorption, vibrational circular dichroism, Raman, and Raman optical activity of model harmonic systems and suggests that sufficiently accurate frequencies can be simulated with integration time steps shorter than about 0.5 fs.

Infrared and Raman Spectroscopy from Ab Initio Molecular Dynamics and Static Normal Mode Analysis: The C-H Region of DMSO as a Case Study.

This work presents a detailed study of the C-H stretching region of dimethyl sulfoxide using a new ab initio molecular dynamics (AIMD) module that is implemented in NWChem and interprets experimental infrared and Raman spectra and explores the role of anharmonic effects in this system.

Chemical mechanism of surface‐enhanced raman scattering spectrum of pyridine adsorbed on Ag cluster: Ab initio molecular dynamics approach

The calculated results indicate that the vibrational amplitudes of adsorbed pyridine are enhanced due to both of the electron transfer from p Pyridine to Ag20 cluster and the softening of pyridian bond, which collectively cause the noticeable change in polarizability during molecular vibrations.

Computation of Optical Rotation using Time–Dependent Density Functional Theory

A short overview of the time–dependent density–functional theory (TD–DFT) based formalism to compute the optical rotation of chiral molecules is given. Some computational data obtained with a new