Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

Raman Spectroscopy: Overview01:20

Raman Spectroscopy: Overview

The underlying principle of Raman spectroscopy is based on the interaction between light and matter, specifically molecules' inelastic scattering of photons. When a monochromatic beam of light, typically from a laser source, interacts with a sample, most scattered light has the same frequency as the incident light. This is known as Rayleigh scattering.
However, a small fraction of the scattered light exhibits a frequency shift due to the exchange of energy between the incident photons and the...
Raman Spectroscopy Instrumentation: Overview01:26

Raman Spectroscopy Instrumentation: Overview

A conventional Raman spectrophotometer includes a laser source, a sample holding system, a wavelength selector, and a detector.
The monochromatic laser source, typically using visible or near-infrared radiation, generates a highly focused beam of light. This light interacts with the molecules of the sample, scattering some of the light. Liquid and gaseous samples are usually tested in ordinary glass capillaries, while solids can be analyzed as powders packed in capillaries or as potassium...
Response Surface Methodology01:16

Response Surface Methodology

Response Surface Methodology (RSM) is a collection of statistical and mathematical techniques used to develop, improve, and optimize processes. It is particularly valuable when many input variables or factors potentially influence a response variable.
The process of RSM involves several key steps:
IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration01:16

IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration

A covalently bonded heteronuclear diatomic molecule can be modeled as two vibrating masses connected by a spring. The vibrational frequency of the bond can be expressed using an equation derived from Hooke's law, which describes how the force applied to stretch or compress a spring is proportional to the displacement of the spring. In this case, the atoms behave like masses, and the bond acts like a spring.
According to Hooke's law, the vibrational frequency is directly proportional to the...

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Vibrational Spectroscopy of Ionic Liquids Electrochemically Intercalated into Multilayer Graphene.

ACS applied materials & interfaces·2026
Same author

Exploring charge-transfer effects at metal-molecule interfaces through modeling surface-enhanced Raman spectroscopy (SERS).

Faraday discussions·2026
Same author

Beyond wingtips: backbone alkylation affects the orientation of N-heterocyclic carbenes on gold nanoparticles.

Chemical science·2026
Same author

When gold and silver differ: interactions of N-heterocyclic carbenes with noble metal surfaces.

Chemical communications (Cambridge, England)·2026
Same author

Δ-Machine Learning of Polarizability Tensors Using a Dipole Interaction Model.

Journal of chemical theory and computation·2025
Same author

The Amsterdam Modeling Suite.

The Journal of chemical physics·2025
Same journal

Anharmonic phonons via quantum thermal bath simulations.

The Journal of chemical physics·2026
Same journal

Quantum simulation of alignment dependent differential cross sections in co-propagating molecular beams at cold collision energies.

The Journal of chemical physics·2026
Same journal

Non-additive ion effects on the coil-globule equilibrium of a generic polymer in aqueous salt solutions.

The Journal of chemical physics·2026
Same journal

Insights into the unexpected small reduction of the temperature of maximum density of water by lithium chloride addition.

The Journal of chemical physics·2026
Same journal

Optical frequency comb double-resonance spectroscopy of the 9030-9175 cm-1 states of ethylene.

The Journal of chemical physics·2026
Same journal

Time reversal breaking of colloidal particles in cells.

The Journal of chemical physics·2026
See all related articles

Related Experiment Video

Updated: May 21, 2026

Observation and Analysis of Blinking Surface-enhanced Raman Scattering
05:52

Observation and Analysis of Blinking Surface-enhanced Raman Scattering

Published on: January 11, 2018

A discrete interaction model/quantum mechanical method for simulating surface-enhanced Raman spectroscopy.

John L Payton1, Seth M Morton, Justin E Moore

  • 1Department of Chemistry, The Pennsylvania State University, 104 Chemistry Building, University Park, Pennsylvania 16802-4615, USA.

The Journal of Chemical Physics
|June 16, 2012
PubMed
Summary
This summary is machine-generated.

We developed a new computational method, discrete interaction model/quantum mechanics (DIM/QM) with analytical gradients, to simulate molecular optical properties near nanoparticles. This method accurately predicts geometries and surface-enhanced Raman scattering (SERS) spectra, highlighting the impact of local environments.

More Related Videos

Implementation of a Nonlinear Microscope Based on Stimulated Raman Scattering
09:13

Implementation of a Nonlinear Microscope Based on Stimulated Raman Scattering

Published on: July 6, 2019

Multiplex Chemical Imaging Based on Broadband Stimulated Raman Scattering Microscopy
09:57

Multiplex Chemical Imaging Based on Broadband Stimulated Raman Scattering Microscopy

Published on: July 25, 2022

Related Experiment Videos

Last Updated: May 21, 2026

Observation and Analysis of Blinking Surface-enhanced Raman Scattering
05:52

Observation and Analysis of Blinking Surface-enhanced Raman Scattering

Published on: January 11, 2018

Implementation of a Nonlinear Microscope Based on Stimulated Raman Scattering
09:13

Implementation of a Nonlinear Microscope Based on Stimulated Raman Scattering

Published on: July 6, 2019

Multiplex Chemical Imaging Based on Broadband Stimulated Raman Scattering Microscopy
09:57

Multiplex Chemical Imaging Based on Broadband Stimulated Raman Scattering Microscopy

Published on: July 25, 2022

Area of Science:

  • Computational Chemistry
  • Spectroscopy
  • Materials Science

Background:

  • The discrete interaction model/quantum mechanics (DIM/QM) method enables the simulation of molecular optical properties within a nanoparticle's local environment.
  • Analytical gradients are crucial for accurate geometry optimizations and vibrational frequency calculations in molecular simulations.

Purpose of the Study:

  • To derive and implement analytical gradients for the DIM/QM method.
  • To simulate surface-enhanced Raman scattering (SERS) spectra of molecules adsorbed on metal nanoparticles.
  • To investigate the influence of nanoparticle size and molecular adsorption site on SERS spectra.

Main Methods:

  • Developed and implemented analytical gradients for the DIM/QM method.
  • Combined an atomistic electrodynamics model with time-dependent density functional theory.
  • Utilized a coordination-dependent force field to model pyridine adsorption on icosahedral nanoparticles (1-8 nm diameters).

Main Results:

  • DIM/QM with analytical gradients accurately predicts molecular geometries and vibrational frequencies compared to full quantum mechanics (QM) and experiments.
  • Simulated SERS spectra of pyridine show significant dependence on adsorption site and nanoparticle size.
  • Raman enhancement factors correlate with the local electric field magnitude around the molecule.

Conclusions:

  • The developed DIM/QM analytical gradients provide a reliable tool for simulating molecular properties near nanoparticles.
  • Accounting for the local surface environment is critical for accurate SERS predictions.
  • The study demonstrates the utility of DIM/QM for understanding molecule-nanoparticle interactions and optical properties.