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

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...
Support Reactions in Three Dimensions01:27

Support Reactions in Three Dimensions

Support reactions in three dimensions help maintain the stability and equilibrium of various structures and systems. These reactions prevent the system from translating and rotating, ensuring the design can withstand external forces and perform its intended function efficiently and safely. Some of the supports providing support reactions in three dimensions are discussed below:
Ball and Socket Joint is one of the supports allowing free rotation about any axis. This freedom of rotation is...

You might also read

Related Articles

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

Sort by
Same author

Metal-bicarbonate ion pairing in alkaline aqueous solutions from multilevel embedded correlated wavefunction theory and molecular dynamics.

The Journal of chemical physics·2026
Same author

Sample-Based Quantum Diagonalization Methods for Modeling the Photochemistry of Diazirine and Diazo Compounds.

Journal of chemical theory and computation·2026
Same author

Molecular diffusion enhanced performance evaluation of metal-organic frameworks for CO<sub>2</sub> capture.

Nature communications·2026
Same author

Molecular Quantum Computations on a Protein.

Journal of chemical theory and computation·2026
Same author

Engineering integrated evaporation solutions: Harmonizing manual approaches with automated laboratory workflows.

SLAS technology·2026
Same author

Nonequilibrium Thermodynamics of Precision through a Quantum-Centric Computation.

Physical review letters·2025

Related Experiment Video

Updated: Jun 24, 2026

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

Scaling active spaces in simulations of surface reactions through sample-based quantum diagonalization.

Marco Antonio Barroca1,2, Tanvi P Gujarati3, Vidushi Sharma4

  • 1IBM Research, Rio de Janeiro, 20031-170, RJ, Brazil.

Scientific Reports
|June 22, 2026
PubMed
Summary

Quantum computing, using Sample-based Quantum Diagonalization (SQD), accurately predicts chemical reaction energies for lithium battery oxygen reduction. This quantum approach shows improved accuracy for complex chemical modeling.

Keywords:
Materials scienceQuantum chemistryQuantum computingQuantum embedding

More Related Videos

Deciphering the Structural Effects of Activating EGFR Somatic Mutations with Molecular Dynamics Simulation
15:05

Deciphering the Structural Effects of Activating EGFR Somatic Mutations with Molecular Dynamics Simulation

Published on: May 20, 2020

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

Related Experiment Videos

Last Updated: Jun 24, 2026

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

Deciphering the Structural Effects of Activating EGFR Somatic Mutations with Molecular Dynamics Simulation
15:05

Deciphering the Structural Effects of Activating EGFR Somatic Mutations with Molecular Dynamics Simulation

Published on: May 20, 2020

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

Area of Science:

  • Quantum Chemistry
  • Computational Materials Science
  • Quantum Computing

Background:

  • Accurate prediction of chemical reaction energies is crucial but computationally challenging due to the complexity of the many-body Schrödinger equation.
  • Quantum computing presents a promising alternative for simulating correlated electronic systems with localized interactions.

Purpose of the Study:

  • To apply a quantum embedding approach for analyzing oxygen reduction reactions in lithium batteries.
  • To investigate the accuracy and feasibility of quantum algorithms for energetic analysis in localized chemical reactions.

Main Methods:

  • Utilized an active space selection method based on density difference analysis.
  • Employed the Local Unitary Cluster Jastrow ansatz for quantum state preparation.
  • Applied Sample-based Quantum Diagonalization (SQD) and its extended version (Ext-SQD) on an IBM quantum processor.

Main Results:

  • Quantum-computed reaction energies were benchmarked against traditional methods like Complete Active Space Configuration Interaction.
  • Ext-SQD demonstrated improved prediction accuracy compared to computationally feasible quantum-chemical methods for up to 27 orbitals.
  • The quantum approach proved effective for simulating localized chemical reactions.

Conclusions:

  • Sample-based quantum diagonalization shows significant potential for high-accuracy reaction modeling in chemistry and materials science.
  • Quantum computing offers a viable pathway for overcoming the limitations of classical simulations for complex chemical processes.