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

The de Broglie Wavelength02:32

The de Broglie Wavelength

25.3K
In the macroscopic world, objects that are large enough to be seen by the naked eye follow the rules of classical physics. A billiard ball moving on a table will behave like a particle; it will continue traveling in a straight line unless it collides with another ball, or it is acted on by some other force, such as friction. The ball has a well-defined position and velocity or well-defined momentum, p = mv, which is defined by mass m and velocity v at any given moment. This is the typical...
25.3K
The Quantum-Mechanical Model of an Atom02:45

The Quantum-Mechanical Model of an Atom

41.9K
Shortly after de Broglie published his ideas that the electron in a hydrogen atom could be better thought of as being a circular standing wave instead of a particle moving in quantized circular orbits, Erwin Schrödinger extended de Broglie’s work by deriving what is now known as the Schrödinger equation. When Schrödinger applied his equation to hydrogen-like atoms, he was able to reproduce Bohr’s expression for the energy and, thus, the Rydberg formula governing hydrogen spectra.
41.9K
Electronic Structure of Atoms02:28

Electronic Structure of Atoms

20.9K

An atom comprises protons and neutrons, which are contained inside the dense, central core called the nucleus, with electrons present around the nucleus. Taking into account the wave–particle duality of electrons and the uncertainty in position around the nucleus, quantum mechanics provides a more accurate model for the atomic structure. It describes atomic orbitals as the regions around the nucleus where electrons of discrete energy exist, characterized by four quantum...
20.9K

You might also read

Related Articles

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

Sort by
Same author

<i>In situ</i> SERS reveals nickel hydroxide formation in PtRuNi catalysts enhances hydrogen oxidation.

Nanoscale advances·2026
Same author

Multilevel DFT Response Theory.

Journal of chemical theory and computation·2026
Same author

e T 2.0: An efficient open-source molecular electronic structure program.

The Journal of chemical physics·2026
Same author

Molecular contributions to the thermal neutron cross sections of O2, N2, and air.

The Journal of chemical physics·2026
Same author

The Role of Non-covalent Interactions in the Molecular Recognition and Attachment of the Chikungunya Virus to the MXRA8 Receptor.

Chembiochem : a European journal of chemical biology·2026
Same author

Ligand Versatility and Resistance Mechanism of Monotherapy-Grade HIV-1 Protease Inhibitor GRL-142 Binding the Multidrug Resistant Variant p51: Insights from 1 μs MD Simulations.

Journal of chemical information and modeling·2026

Related Experiment Video

Updated: May 31, 2025

Colloidal Synthesis of Nanopatch Antennas for Applications in Plasmonics and Nanophotonics
09:12

Colloidal Synthesis of Nanopatch Antennas for Applications in Plasmonics and Nanophotonics

Published on: May 28, 2016

11.1K

Mixed atomistic-implicit quantum/classical approach to molecular nanoplasmonics.

Pablo Grobas Illobre1, Piero Lafiosca1, Luca Bonatti1

  • 1Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126 Pisa, Italy.

The Journal of Chemical Physics
|January 22, 2025
PubMed
Summary
This summary is machine-generated.

This study introduces a multiscale quantum mechanical/classical model for optical properties of molecular-metal nanostructures. The new approach accurately simulates surface-enhanced Raman scattering, offering a powerful tool for nanoscale research.

More Related Videos

Utilization of Plasmonic and Photonic Crystal Nanostructures for Enhanced Micro- and Nanoparticle Manipulation
09:29

Utilization of Plasmonic and Photonic Crystal Nanostructures for Enhanced Micro- and Nanoparticle Manipulation

Published on: September 27, 2011

12.2K
Trapping of Micro Particles in Nanoplasmonic Optical Lattice
07:20

Trapping of Micro Particles in Nanoplasmonic Optical Lattice

Published on: September 5, 2017

6.5K

Related Experiment Videos

Last Updated: May 31, 2025

Colloidal Synthesis of Nanopatch Antennas for Applications in Plasmonics and Nanophotonics
09:12

Colloidal Synthesis of Nanopatch Antennas for Applications in Plasmonics and Nanophotonics

Published on: May 28, 2016

11.1K
Utilization of Plasmonic and Photonic Crystal Nanostructures for Enhanced Micro- and Nanoparticle Manipulation
09:29

Utilization of Plasmonic and Photonic Crystal Nanostructures for Enhanced Micro- and Nanoparticle Manipulation

Published on: September 27, 2011

12.2K
Trapping of Micro Particles in Nanoplasmonic Optical Lattice
07:20

Trapping of Micro Particles in Nanoplasmonic Optical Lattice

Published on: September 5, 2017

6.5K

Area of Science:

  • Computational Chemistry
  • Materials Science
  • Nanotechnology

Background:

  • Modeling optical properties of molecular-metal nanostructures is crucial for nanotechnology.
  • Existing methods often struggle with the complexity of these systems.

Purpose of the Study:

  • To develop and validate a multiscale quantum mechanical (QM)/classical approach for simulating optical properties of molecular-metal nanostructures.
  • To extend this model for calculating surface-enhanced Raman scattering (SERS).

Main Methods:

  • A combined atomistic-continuum model integrating the boundary element method (BEM) for the nanoparticle core and a fluctuating charge and dipole (ωFQFμ) approach for the surface.
  • Numerical comparison with fully atomistic methods to assess accuracy.
  • Extension to time-dependent density functional theory (TD-DFT) for SERS calculations.

Main Results:

  • The QM/ωFQFμ-BEM model accurately reproduces optical properties of complex nanostructures.
  • The continuum/core partition's quality was evaluated and found to be reliable.
  • The method was successfully extended to compute SERS spectra.

Conclusions:

  • The presented multiscale QM/classical approach provides an efficient and accurate method for studying optical properties of molecular-metal nanostructures.
  • This model is a valuable tool for advancing research in plasmonics and SERS.
  • The integration of QM/ωFQFμ-BEM offers a robust framework for future nanoscale simulations.