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

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...

Emission Spectra

Emission Spectra

When solids, liquids, or condensed gases are heated sufficiently, they radiate some of the excess energy as light. Photons produced in this manner have a range of energies, and thereby produce a continuous spectrum in which an unbroken series of wavelengths is present.

Thermodynamic Systems

Thermodynamic Systems

A thermodynamic system is a set of objects whose thermodynamic properties are of interest. The system is considered to be embedded in its surroundings or the environment. The system and its environment can exchange heat and do work on each other through a boundary that separates them. However, the immediate surroundings of the system interact with it directly and therefore have a much stronger influence on its behavior and properties.
Consider an example of tea boiling in a kettle. The tea and...

Maxwell's Thermodynamic Relations

Maxwell's Thermodynamic Relations

Maxwell's thermodynamic relations are very useful in solving problems in thermodynamics. Each of Maxwell's relations relates a partial differential between quantities that can be hard to measure experimentally to a partial differential between quantities that can be easily measured. These relations are a set of equations derivable from the symmetry of the second derivatives and the thermodynamic potentials.
All thermodynamic potentials are exact differentials. Therefore, their second-order...

Classical Mechanics

Classical Mechanics

Classical mechanics provides a mathematical description of the motion of bodies under the influence of forces. A key principle within this field is the work-energy theorem, which establishes a bridge between the net work done on an object and its kinetic energy.The work-energy theorem states that the net work done on a particle by all the forces acting on it equals the change in its kinetic energy.In simple terms, the work-energy theorem is a method to analyze the effects of forces on an...

Absolute Entropies and the Third Law of Thermodynamics

Absolute Entropies and the Third Law of Thermodynamics

Ludwig Edward Boltzmann developed a definition for entropy, which stated that absolute entropy is proportional to the natural logarithm of the number of possible combinations of particles. Entropy stands alone among state functions as the only one whose absolute values can be determined.Consider a gas sample confined to a container. As the container expands, the energy levels of gas molecules become more closely spaced. This increases the number of available energy states, thereby increasing...

You might also read

Related Articles

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

Sort by

Same author

Revisiting the Maximum Hardness Principle: A Quantitative Analysis on Reaction Datasets.

Journal of computational chemistry·2026

Same author

Automated Discovery of Algorithms for Molecular Electronic Structure Calculations Using Physics-Informed Program Synthesis.

Journal of the American Chemical Society·2026

Same author

Two-dimensional electronic spectra from trajectory-based dynamics: Pure-state Ehrenfest, spin-mapping, and mean classical path approaches.

The Journal of chemical physics·2025

Same author

Correction: Exciton dynamics from the mapping approach to surface hopping: comparison with Förster and Redfield theories.

Physical chemistry chemical physics : PCCP·2025

Same author

Tethered Gaussian wavepackets for quantum dynamics simulations: Sticking together for better convergence.

The Journal of chemical physics·2025

Same author

Nuclear quantum effects slow down the energy transfer in biological light-harvesting complexes.

Science advances·2025

Search research articles

Related Experiment Video

Updated: May 26, 2026

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

Thermodynamic integration from classical to quantum mechanics.

Scott Habershon¹, David E Manolopoulos

¹Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol BS8 1TS, United Kingdom. scott.habershon@bristol.ac.uk

The Journal of Chemical Physics

|December 16, 2011

Summary

This summary is machine-generated.

We developed a stable quantum mechanical method for free energy calculations. This approach overcomes limitations of existing methods, accurately computing quantum effects in systems like water.

More Related Videos

An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids

An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids

Published on: December 4, 2017

Generation and Coherent Control of Pulsed Quantum Frequency Combs

Generation and Coherent Control of Pulsed Quantum Frequency Combs

Published on: June 8, 2018

Related Experiment Videos

Last Updated: May 26, 2026

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

An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids

An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids

Published on: December 4, 2017

Generation and Coherent Control of Pulsed Quantum Frequency Combs

Generation and Coherent Control of Pulsed Quantum Frequency Combs

Published on: June 8, 2018

Area of Science:

Computational chemistry
Physical chemistry
Quantum mechanics

Background:

Calculating quantum mechanical corrections to classical free energies is crucial for accurate molecular simulations.
Existing methods, like thermodynamic integration, can become numerically unstable with strong quantum delocalization.

Purpose of the Study:

To present a novel, numerically stable method for quantum mechanical free energy corrections.
To demonstrate the method's applicability to systems with significant quantum effects.

Main Methods:

Thermodynamic integration from classical to quantum mechanical regimes.
Analysis of a one-dimensional harmonic oscillator to validate the method.
Application to a flexible water model for calculating free energy contributions in ice and water.

Main Results:

The proposed method shows numerical stability where established methods fail.
Accurate calculation of quantum mechanical contributions to free energies was achieved for a flexible water model.
The method successfully reproduces results for a harmonic oscillator, aligning with established techniques.

Conclusions:

The new method provides a robust approach for quantum mechanical free energy calculations.
It is particularly advantageous for systems exhibiting strong quantum delocalization, such as condensed-phase water.
This advancement enables more accurate simulations of quantum effects in molecular systems.