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

Molecular Models02:00

Molecular Models

37.6K
Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
37.6K
Electronic Structure of Atoms02:28

Electronic Structure of Atoms

20.7K

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...
20.7K
π Electron Effects on Chemical Shift: Overview01:27

π Electron Effects on Chemical Shift: Overview

1.0K
An applied magnetic field causes loosely bound π-electrons in organic molecules to circulate, producing a local or induced diamagnetic field over a large spatial volume. As the molecules tumble in solution, the field generated by π-electrons in spherical substituents results in a zero net field. However, the net field generated by π-electrons in non-spherical substituents is not zero. The effect of this induced field depends on the orientation of the molecule with respect to B0,...
1.0K
Molecular Orbital Theory I02:35

Molecular Orbital Theory I

31.1K
Overview of Molecular Orbital Theory
31.1K
Resonance and Hybrid Structures02:16

Resonance and Hybrid Structures

16.2K
According to the theory of resonance, if two or more Lewis structures with the same arrangement of atoms can be written for a molecule, ion, or radical, the actual distribution of electrons is an average of that shown by the various Lewis structures.
Resonance Structures and Resonance Hybrids
The Lewis structure of a nitrite anion (NO2−) may actually be drawn in two different ways, distinguished by the locations of the N–O and N=O bonds.
16.2K
Predicting Molecular Geometry02:27

Predicting Molecular Geometry

33.9K
VSEPR Theory for Determination of Electron Pair Geometries
33.9K

You might also read

Related Articles

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

Sort by
Same author

Workflow for Harmonic IR and Raman Spectra of Embedded Systems: The PE-QM Approach.

The journal of physical chemistry. A·2025
Same author

Liouville-space response theory in the self-consistent field approximation.

The Journal of chemical physics·2025
Same author

Tinned: A symbolic library for response theory and high-order derivatives.

Journal of computational chemistry·2024
Same author

The Transition from Unfolded to Folded G-Quadruplex DNA Analyzed and Interpreted by Two-Dimensional Infrared Spectroscopy.

Journal of the American Chemical Society·2023
Same author

Harmonic Infrared and Raman Spectra in Molecular Environments Using the Polarizable Embedding Model.

Journal of chemical theory and computation·2021
Same author

General recurrence-relation generation scheme for molecular integral evaluation.

Journal of computational chemistry·2020

Related Experiment Video

Updated: May 13, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

12.7K

Unified Framework for Molecular Response Functions of Different Electronic-Structure Models.

Bin Gao1, Magnus Ringholm1

  • 1Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, UiT The Arctic University of Norway, N-9037 Tromsø, Norway.

The Journal of Physical Chemistry. A
|April 16, 2025
PubMed
Summary

A new unified framework, SymResponse, simplifies implementing response theory for various electronic-structure models. It uses symbolic manipulation to represent response functions, enabling flexible numerical evaluation and model extension.

More Related Videos

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.1K
Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

8.3K

Related Experiment Videos

Last Updated: May 13, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

12.7K
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.1K
Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

8.3K

Area of Science:

  • Computational Chemistry
  • Theoretical Chemistry
  • Quantum Chemistry

Background:

  • Response theory is crucial for understanding molecular properties.
  • Implementing response theory across diverse electronic-structure models is computationally challenging.
  • Existing methods often lack a unified and extensible framework.

Purpose of the Study:

  • To develop a unified and versatile framework, SymResponse, for implementing response theory.
  • To facilitate the symbolic manipulation of response functions.
  • To enable flexible numerical evaluation and extension to various electronic-structure models.

Main Methods:

  • Development of the SymResponse framework based on symbolic libraries.
  • Manipulation of the quasi-energy formulation of response theory.
  • Implementation of response theory at Hartree-Fock, density functional theory, and coupled-cluster levels.
  • Application of elimination rules to reduce computational task size.

Main Results:

  • SymResponse provides a unified approach to response theory implementation.
  • Response functions are represented as symbolic expressions, allowing for user-defined numerical evaluation.
  • The framework is designed for extensibility to different electronic-structure models.
  • Demonstrated implementation across Hartree-Fock, DFT, and coupled-cluster theories.

Conclusions:

  • SymResponse offers a powerful and adaptable tool for computational chemists.
  • The symbolic approach simplifies the complexity of response theory calculations.
  • The framework's modular design promotes future development and application across a wider range of quantum chemistry methods.