Search research articles

ABOUT JoVE

Overview Leadership Blog JoVE Help Center

AUTHORS

Publishing Process Editorial Board Scope & Policies Peer Review FAQ Submit

LIBRARIANS

Testimonials Subscriptions Access Resources Library Advisory Board FAQ

RESEARCH

JoVE Journal Methods Collections JoVE Encyclopedia of Experiments Archive

EDUCATION

JoVE Core JoVE Business JoVE Science Education JoVE Lab Manual Faculty Resource Center Faculty Site

Terms & Conditions of Use

Related Concept Videos

The Quantum-Mechanical Model of an Atom

The Quantum-Mechanical Model of an Atom

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. Schrödinger...

The Small x Assumption

The Small x Assumption

If a reaction has a small equilibrium constant, the equilibrium position favors the reactants. In such reactions, a negligible change in concentration may occur if the initial concentrations of reactants are high and the Kc value is small. In such circumstances, the equilibrium concentration is approximately equal to its initial concentration. This estimation can be used to simplify the equilibrium calculations by assuming that some equilibrium concentrations are equal to the initial...

Reaction Quotient

Reaction Quotient

The status of a reversible reaction is conveniently assessed by evaluating its reaction quotient (Q). For a reversible reaction described by m A + n B ⇌ x C + y D, the reaction quotient is derived directly from the stoichiometry of the balanced equation as

Quantum Numbers

Quantum Numbers

It is said that the energy of an electron in an atom is quantized; that is, it can be equal only to certain specific values and can jump from one energy level to another but not transition smoothly or stay between these levels.

Thermodynamic Potentials

Thermodynamic Potentials

Thermodynamic potentials are state functions that are extremely useful in analyzing a thermodynamic system. They have dimensions of energy. The four important thermodynamic potentials are internal energy, enthalpy, Helmholtz free energy, and Gibbs free energy. These thermodynamic potentials can be expressed using two of the following variables: pressure, volume, temperature, and entropy. These two variables are expressed as the rate of change of the thermodynamic potential with respect to other...

Calculation of First-Law Quantities II

Calculation of First-Law Quantities II

The first law of thermodynamics establishes that the change in internal energy of a system is given by ΔU = q + w, where q is the heat exchanged, and w is the work performed. For a perfect gas, both internal energy (U) and enthalpy (H) depend solely on temperature. Consequently, for any change of state, whether reversible or irreversible, the internal energy change is determined by integrating the heat capacity at constant volume, and the enthalpy change by integrating the heat capacity at...

You might also read

Related Articles

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

Sort by

Same author

After 100 Years of Quantum Mechanics: Toward a Constructive Observation-Centered Perspective.

Journal of chemical theory and computation·2026

Same author

Neural Quantum States Based on Selected Configurations.

The journal of physical chemistry letters·2026

Same author

How to Use Quantum Computers for Biomolecular Free Energies.

Journal of chemical theory and computation·2026

Same author

Modal Backflow Neural Quantum States for Anharmonic Vibrational Calculations.

Journal of chemical theory and computation·2026

Same author

Boosting Computational Catalysis and Chemical Reactivity with Artificial Intelligence.

Journal of the American Chemical Society·2026

Same author

<i>n</i>-Mode Quantized Anharmonic Vibronic Hamiltonians for Matrix Product State Dynamics.

Journal of chemical theory and computation·2026

Search research articles

Related Experiment Video

Updated: Jul 14, 2026

Large Scale Energy Efficient Sensor Network Routing Using a Quantum Processor Unit

Large Scale Energy Efficient Sensor Network Routing Using a Quantum Processor Unit

Published on: September 8, 2023

Utility-Scale Quantum Computational Chemistry.

Davide Castaldo¹, Markus Reiher¹

¹Department of Chemistry and Applied Biosciences, ETH Zurich, Vladimir-Prelog-Weg 2, 8093 Zurich, Switzerland.

The Journal of Physical Chemistry Letters

|July 13, 2026

Summary

Quantum algorithms must integrate into high-throughput pipelines for computational chemistry, not just solve complex problems. This ensures practical quantum advantage for routine molecular calculations and societal benefit.

More Related Videos

Scalable Quantum Integrated Circuits on Superconducting Two-Dimensional Electron Gas Platform

Scalable Quantum Integrated Circuits on Superconducting Two-Dimensional Electron Gas Platform

Published on: August 2, 2019

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

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

Published on: April 12, 2019

Related Experiment Videos

Last Updated: Jul 14, 2026

Large Scale Energy Efficient Sensor Network Routing Using a Quantum Processor Unit

Large Scale Energy Efficient Sensor Network Routing Using a Quantum Processor Unit

Published on: September 8, 2023

Scalable Quantum Integrated Circuits on Superconducting Two-Dimensional Electron Gas Platform

Scalable Quantum Integrated Circuits on Superconducting Two-Dimensional Electron Gas Platform

Published on: August 2, 2019

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

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

Published on: April 12, 2019

Area of Science:

Quantum computing applications in chemistry and materials science.
Development of quantum algorithms for computational chemistry.

Background:

Quantum hardware shows promise for simulations, but algorithm development needs to align with hardware constraints.
Advancements in classical methods are reducing the scope for quantum advantage in computational chemistry.

Purpose of the Study:

To explore the utility-scale benefits of quantum computation beyond niche applications.
To define requirements for quantum algorithms to achieve practical quantum advantage in computational chemistry.

Main Methods:

Analysis of quantum algorithm requirements for integration into existing computational workflows.
Exploration of quantum computation's role in high-throughput screening and routine molecular calculations.

Main Results:

Quantum algorithms must support routine calculations on arbitrary molecules, not solely complex, strongly correlated systems.
Successful integration into high-throughput pipelines is key for demonstrating tangible value.

Conclusions:

Quantum advantage in computational chemistry requires algorithms adaptable to practical, large-scale applications.
The focus should shift towards integrating quantum-accelerated computations into routine workflows for broader societal impact.