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

Coupled Reactions01:17

Coupled Reactions

Cellular processes such as building and breaking down complex molecules occur through stepwise chemical reactions. Some of these chemical reactions are spontaneous and release energy, whereas others require energy to proceed. Cells often couple the energy-releasing reaction with the energy-requiring one to carry out important cell functions. 
Energy in adenosine triphosphate or ATP molecules is easily accessible to do work. ATP powers the majority of energy-requiring cellular reactions. Cells...
Reaction Mechanisms: The Steady-State Approximation01:26

Reaction Mechanisms: The Steady-State Approximation

The steady-state approximation, also referred to as the quasi-steady-state approximation to differentiate it from a true steady state, is a widely used method for simplifying calculations in complex reaction mechanisms. This approach is particularly useful when dealing with multi-step reactions that involve reverse reactions or several steps, which can significantly increase mathematical complexity and make the reactions nearly unsolvable analytically.The steady-state approximation operates on...
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

sp3d and sp3d 2 Hybridization
Reaction Mechanisms: Rate-limiting Step Approximation01:29

Reaction Mechanisms: Rate-limiting Step Approximation

The rate-determining step, or RDS, in a chemical reaction is the slowest step that determines the overall reaction rate. It is identified by using the observed rate law and typically involves approximation methods like the RDS approximation or the steady-state approximation.In the RDS approximation, also known as the rate-limiting-step or equilibrium approximation, the reaction mechanism consists of one or more reversible reactions near equilibrium, followed by a slower RDS, and then one or...
Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
Radical Reactivity: Overview01:11

Radical Reactivity: Overview

Radicals, the highly reactive species, gain stability by undergoing three different reactions. The first reaction involves a radical-radical coupling, in which a radical combines with another radical, forming a spin‐paired molecule. The second reaction is between a radical and a spin‐paired molecule, generating a new radical and a new spin‐paired molecule. The third reaction is radical decomposition in a unimolecular reaction, forming a new radical and a spin‐paired molecule. These three...

You might also read

Related Articles

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

Sort by
Same author

Vibrational and Electronic Spectroscopies of Dibenzoterrylene Conformers: Computational Insights.

The journal of physical chemistry letters·2026
Same author

Enhancing Molecular Dipole Moment Prediction with Multitask Machine Learning.

The journal of physical chemistry letters·2026
Same author

Digital quantum magnetism on a trapped-ion quantum computer.

Nature·2026
Same author

Knowledge distillation of noisy force labels for improved coarse-grained force fields.

The Journal of chemical physics·2026
Same author

Ab initio many-body quantum embedding and local correlation in crystalline materials using interpolative separable density fitting.

The Journal of chemical physics·2026
Same author

A Visual Understanding of Circular Dichroism Spectroscopy.

ACS nano·2026

Related Experiment Video

Updated: Jul 15, 2026

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

Reactive Chemistry at the Unrestricted Coupled Cluster Level: High-Throughput Calculations for Training Machine

Alice E A Allen1,2,3, Rui Li4, Sakib Matin1,2

  • 1Center for Nonlinear Studies, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.

Journal of Chemical Theory and Computation
|July 14, 2026
PubMed
Summary

High-level electronic structure theory is crucial for accurate chemical reaction modeling. This study develops methods to automate unrestricted coupled cluster calculations, creating a dataset that improves machine learning interatomic potentials for chemical reactions.

More Related Videos

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization
05:37

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization

Published on: August 22, 2025

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

Related Experiment Videos

Last Updated: Jul 15, 2026

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

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization
05:37

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization

Published on: August 22, 2025

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

Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Materials science

Background:

  • Accurate atomistic modeling of chemical reactions requires high-level electronic structure theory.
  • Common methods like density functional theory (DFT) have limitations in describing bond breaking/formation energetics.
  • Generating large datasets for machine learning interatomic potentials (MLIPs) using high-fidelity methods is computationally challenging.

Purpose of the Study:

  • To develop novel methods and workflows for automating unrestricted coupled cluster calculations.
  • To create a high-quality dataset of energies and forces for gas-phase reactions using unrestricted CCSD(T).
  • To develop and evaluate a transferable MLIP trained on unrestricted CCSD(T) data for improved accuracy in chemical reaction modeling.

Main Methods:

  • Development of new computational methods and workflows to automate unrestricted coupled cluster calculations.
  • Calculation of energies and forces for 3119 organic molecule configurations using unrestricted CCSD(T).
  • Training and validation of a machine learning interatomic potential (MLIP) on the generated unrestricted CCSD(T) dataset.

Main Results:

  • A comprehensive dataset of energies and forces for gas-phase reactions was generated using the gold-standard unrestricted CCSD(T) level of theory.
  • Analysis revealed significant differences between DFT and unrestricted CCSD(T) descriptions of chemical reactions.
  • The MLIP trained on unrestricted CCSD(T) data demonstrated superior accuracy in force prediction and activation energy reproduction compared to DFT-trained models.

Conclusions:

  • The developed methods overcome the computational challenges of unrestricted coupled cluster calculations, enabling the creation of high-fidelity datasets.
  • Transitioning from DFT to unrestricted CCSD(T) data for MLIP training significantly enhances predictive accuracy for chemical reaction energetics.
  • This work paves the way for more reliable MLIPs in computational chemistry and materials science.