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.

Molecular Orbital Theory I

Molecular Orbital Theory I

Overview of Molecular Orbital Theory

Intermolecular Forces in Solutions

Intermolecular Forces in Solutions

The formation of a solution is an example of a spontaneous process, a process that occurs under specified conditions without energy from some external source.
When the strengths of the intermolecular forces of attraction between solute and solvent species in a solution are no different than those present in the separated components, the solution is formed with no accompanying energy change. Such a solution is called an ideal solution. A mixture of ideal gases (or gases such as helium and argon,...

The Fluid Mosaic Model

The Fluid Mosaic Model

The fluid mosaic model was first proposed as a visual representation of research observations. The model comprises the composition and dynamics of membranes and serves as a foundation for future membrane-related studies. The model depicts the structure of the plasma membrane with a variety of components, which include phospholipids, proteins, and carbohydrates. These integral molecules are loosely bound, defining the cell’s border and providing fluidity for optimal function.

Molecular Models

Molecular Models

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.

Distribution of Molecular Speeds

Distribution of Molecular Speeds

The motion of molecules in a gas is random in magnitude and direction for individual molecules, but a gas of many molecules has a predictable distribution of molecular speeds. This predictable distribution of molecular speeds is known as the Maxwell-Boltzmann distribution. The distribution of molecular speeds in liquids is comparable to that of gases but not identical and can help to understand the phenomenon of the boiling and vapor pressure of a liquid. Consider that a molecule requires a...

You might also read

Related Articles

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

Sort by

Same author

A computational approach for the calculation of two-dimensional infrared spectra: Application to the amide I band.

The Journal of chemical physics·2026

Same author

Time-Dependent Open-Quantum Approach to Two-Dimensional Electronic Spectroscopy within a GW/BSE Active Space.

Journal of chemical theory and computation·2026

Same author

Mechanism of polypeptide translocation through gold nanopores in view of sequencing applications.

Nanoscale·2026

Same author

Role of Ions in Solvated Amino Acids Raman Spectra.

The journal of physical chemistry. B·2025

Same author

The Electric Field Morphology of Plasmonic Picocavities.

Nano letters·2025

Same author

Continuum models for metal nanoparticles coupled to real-space real-time time-dependent DFT treatments of molecules.

The Journal of chemical physics·2025

Same journal

Improving PCM in Protic Media: Markov State Models for TD-DFT Calculations.

Journal of chemical theory and computation·2026

Same journal

Efficient Coupled-Cluster Python Frameworks for Next-Generation GPUs: A Comparative Study of CuPy and PyTorch on the Hopper and Grace Hopper Architecture.

Journal of chemical theory and computation·2026

Same journal

Extending the MARTINI 3 Coarse-Grained Force Field to Polypeptoids.

Journal of chemical theory and computation·2026

Same journal

Statistical Mechanics of Density- and Temperature-Dependent Potentials: Application to Condensed Phases within GenDPDE.

Journal of chemical theory and computation·2026

Same journal

BFEE-Docking: A User-Friendly and Customizable End-to-End Tool from High-Throughput Virtual Screening to Binding Free-Energy Calculations.

Journal of chemical theory and computation·2026

Same journal

On-the-Fly Trajectory Simulation of Two-Pulse, Three-Pulse, and Higher-Order Pump-Probe Signals.

Journal of chemical theory and computation·2026

See all related articles

Search research articles

Related Experiment Video

Updated: Aug 22, 2025

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

Quantum Simulation of Molecules in Solution.

Davide Castaldo¹, Soran Jahangiri², Alain Delgado²

¹Dipartimento di Scienze Chimiche, Università degli studi di Padova, Via Marzolo 1, Padova35131, Italy.

Journal of Chemical Theory and Computation

|November 9, 2022

Summary

This summary is machine-generated.

This study introduces a quantum computing method to simulate molecules in solution, crucial for chemistry. The approach accurately models solvation effects without compromising computational efficiency.

More Related Videos

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches

Published on: September 1, 2023

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

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: Aug 22, 2025

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

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches

Published on: September 1, 2023

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

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

Published on: July 19, 2019

Area of Science:

Quantum Computing
Computational Chemistry
Theoretical Chemistry

Background:

Quantum chemical calculations traditionally focus on gas-phase molecules.
Simulating molecules in liquid solution is essential for chemical applications.
Continuum solvation models offer a balance of accuracy and computational cost for solvation effects.

Purpose of the Study:

To extend the variational quantum eigensolver for simulating solvated quantum systems.
To incorporate the polarizable continuum model into quantum chemical simulations.
To generalize the algorithm for non-linear molecular Hamiltonians to handle state-dependent solute-solvent interactions.

Main Methods:

Extension of the variational quantum eigensolver algorithm.
Implementation of the polarizable continuum model for solvation.
Generalization to treat non-linear molecular Hamiltonians for quantum systems.

Main Results:

Solvation effects were successfully incorporated without impacting algorithmic efficiency.
Noiseless simulations were performed on molecular systems up to 12 spin-orbitals (qubits).
Simulations on noisy quantum hardware showed reasonable agreement with classical calculations for solvation free energies.

Conclusions:

The developed quantum algorithm effectively simulates solvated molecules.
The method shows promise for accurate quantum chemical calculations in solution.
This work advances the application of quantum computing in chemistry.