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

Predicting Reaction Outcomes02:24

Predicting Reaction Outcomes

10.0K
Kinetics describes the rate and path by which a reaction occurs. In contrast, thermodynamics deals with state functions and describes the properties, behavior, and components of a system. It is not concerned with the path taken by the process and cannot address the rate at which a reaction occurs. Although it does provide information about what can happen during a reaction process, it does not describe the detailed steps of what appears on an atomic or a molecular level. On the other hand,...
10.0K
π Electron Effects on Chemical Shift: Overview01:27

π Electron Effects on Chemical Shift: Overview

1.6K
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,...
1.6K
Coupled Reactions01:17

Coupled Reactions

10.6K
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....
10.6K
E2 Reaction: Kinetics and Mechanism02:45

E2 Reaction: Kinetics and Mechanism

12.2K
SN2 substitutions and E2 eliminations of alkyl halides proceed via a concerted pathway. While the nucleophile attacks the alpha carbon in SN2 reactions, it functions as a strong base and abstracts a beta hydrogen in the E2 mechanism. The rate-limiting transition state in E2 elimination reactions is characterized by partially broken carbon–hydrogen and carbon–halogen bonds and a partially formed pi bond between the alpha and beta carbons. The beta hydrogen and halide are eliminated...
12.2K
Fundamental Mathematical Principles in Pharmacokinetics: Rate and Order of Reaction01:15

Fundamental Mathematical Principles in Pharmacokinetics: Rate and Order of Reaction

1.1K
In pharmacokinetics, the rates and order of reactions play a crucial role in understanding how the body processes drugs and help us comprehend drug absorption, distribution, metabolism, and elimination. A critical concept in pharmacokinetics is the rate constant, which quantifies the speed of a reaction. It provides valuable information about the kinetics of drug elimination. The rate constant allows us to determine the rate at which drugs are eliminated from the body.
Pharmacokinetic reactions...
1.1K
Thermal and Photochemical Electrocyclic Reactions: Overview01:26

Thermal and Photochemical Electrocyclic Reactions: Overview

2.9K
Electrocyclic reactions are reversible reactions. They involve an intramolecular cyclization or ring-opening of a conjugated polyene. Shown below are two examples of electrocyclic reactions. In the first reaction, the formation of the cyclic product is favored. In contrast, in the second reaction, ring-opening is favored due to the high ring strain associated with cyclobutene formation.
2.9K

You might also read

Related Articles

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

Sort by
Same author

Ultrafast excited-state proton transfer dynamics using linearized pair-density functional theory.

Chemical science·2026
Same author

From Oxo to Oxyl to Biradical: Systematic Multireference Calculations of Methane Activation at MOF Nodes.

Journal of the American Chemical Society·2026
Same author

Mg<sup>2+</sup> Catalyzes Nonenzymatic RNA Primer Extension through a Concerted Outer-Sphere Mechanism.

Journal of the American Chemical Society·2026
Same author

Profile of Richard Robson, Susumu Kitagawa, and Omar M. Yaghi: 2025 Nobel laureates in Chemistry.

Proceedings of the National Academy of Sciences of the United States of America·2026
Same author

Unraveling Water Sorption in Single-Crystal MOFs: Insights from Spectroscopy and Modeling on the Role of Structure, Composition, and Guest Molecules.

Small (Weinheim an der Bergstrasse, Germany)·2026
Same author

Cytoplasmic abundant heat-soluble proteins from tardigrades protect synthetic cells under stress.

Nature communications·2026

Related Experiment Video

Updated: Jan 14, 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

8.7K

Computing Reaction Kinetics with MC-PDFT-OPESf: Combining Multireference Electronic Structure Theory and Enhanced

Aniruddha Seal1, Laura Gagliardi1, Andrew L Ferguson1,2

  • 1Department of Chemistry, The University of Chicago, Chicago, Illinois 60637, United States.

The Journal of Physical Chemistry Letters
|October 27, 2025
PubMed
Summary
This summary is machine-generated.

Accurate catalytic reaction rates are essential. This study combines multiconfiguration pair-density functional theory (MC-PDFT) and probability-enhanced sampling flooding (OPESf) for efficient computation of kinetics in complex molecular systems.

More Related Videos

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
05:51

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

6.6K
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

13.3K

Related Experiment Videos

Last Updated: Jan 14, 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

8.7K
Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
05:51

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

6.6K
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

13.3K

Area of Science:

  • Computational Chemistry
  • Chemical Kinetics
  • Quantum Chemistry

Background:

  • Accurate rate constants are vital for optimizing catalytic reactions.
  • Enzymes, metalloproteins, and heterogeneous catalysts present computational challenges due to multiconfigurational reaction sites and high activation barriers.
  • Efficient sampling of reactive transitions is often hindered by these challenges.

Purpose of the Study:

  • To develop and demonstrate an efficient computational approach for determining accurate reaction kinetics.
  • To address the dual challenge of accurate electronic structure and enhanced sampling for complex catalytic systems.
  • To provide a cost-effective method for computing kinetics in strongly correlated molecular systems.

Main Methods:

  • Combining multiconfiguration pair-density functional theory (MC-PDFT) for accurate electronic structure calculations.
  • Utilizing on-the-fly probability-enhanced sampling flooding (OPESf) to accelerate the sampling of reactive transitions.
  • Applying the combined MC-PDFT-OPESf method to the Diels-Alder [4+2] cycloaddition reaction.

Main Results:

  • The MC-PDFT-OPESf method accurately predicts reaction rates for the Diels-Alder reaction.
  • The computed rates show agreement with experimental data.
  • The approach achieves this accuracy at a significantly reduced computational cost compared to conventional unbiased *ab initio* methods.

Conclusions:

  • MC-PDFT-OPESf is an efficient and accurate method for computing kinetics in systems with strong correlation.
  • This approach offers a viable solution for studying complex catalytic reactions.
  • The proposed method facilitates a deeper understanding and optimization of catalytic processes.