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

The Quantum-Mechanical Model of an Atom02:45

The Quantum-Mechanical Model of an Atom

59.2K
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.
59.2K
Behavior of Gas Molecules: Molecular Diffusion, Mean Free Path, and Effusion03:48

Behavior of Gas Molecules: Molecular Diffusion, Mean Free Path, and Effusion

31.4K
Although gaseous molecules travel at tremendous speeds (hundreds of meters per second), they collide with other gaseous molecules and travel in many different directions before reaching the desired target. At room temperature, a gaseous molecule will experience billions of collisions per second. The mean free path is the average distance a molecule travels between collisions. The mean free path increases with decreasing pressure; in general, the mean free path for a gaseous molecule will be...
31.4K
Molecular Models02:00

Molecular Models

43.8K
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.
43.8K
Quantum Numbers02:43

Quantum Numbers

51.9K
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.
51.9K
Mean free path and Mean free time01:22

Mean free path and Mean free time

5.2K
Consider the gas molecules in a cylinder. They move in a random motion as they collide with each other and change speed and direction. The average of all the path lengths between collisions is known as the "mean free path."
5.2K
Path Between Thermodynamics States01:21

Path Between Thermodynamics States

4.1K
Consider the two thermodynamic processes involving an ideal gas that are represented by paths AC and ABC in Figure 1:
4.1K

You might also read

Related Articles

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

Sort by
Same author

Accurate density functional theory for noncovalent interactions in charged systems.

Science advances·2026
Same author

Machine-Learned Electrostatic Potentials for Accurate Hydration Free Energy Calculations.

Journal of chemical theory and computation·2026
Same author

aims-PAX: Parallel Active Exploration Enables Expedited Construction of Machine Learning Force Fields for Molecules and Materials.

Journal of chemical information and modeling·2026
Same author

Correction to "Noncovalent Interactions in Density Functional Theory: All the Charge Density We Do Not See".

Journal of the American Chemical Society·2026
Same author

A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data.

Journal of chemical information and modeling·2026
Same author

Improving the Stability and Transferability of Effective ADMET Models by Adding Quantum Mechanical Descriptors.

Journal of chemical information and modeling·2026
Same journal

Enhanced and selective oxygen reduction by iron porphyrin with a biguanide residue in the second coordination sphere.

Chemical science·2026
Same journal

Excited-state orbital angular momentum enables all-optical molecular spin coherence.

Chemical science·2026
Same journal

Polyvinyl-based hole-transporting materials processed with non-destructive and green solvents for tin-lead perovskite solar cells and all-perovskite tandems.

Chemical science·2026
Same journal

Pd-catalyzed regio- and enantioselective allylation of cyclic allylboronates.

Chemical science·2026
Same journal

Covalent polyoxometalate-polyimide hybridization: multi-scale molecular engineering toward high-performance sodium-ion battery anodes.

Chemical science·2026
Same journal

Catalytic visible light-driven alkane dehydrogenation by a di-uranyl germanotungstate.

Chemical science·2026
See all related articles

Related Experiment Video

Updated: Feb 8, 2026

Scalable Quantum Integrated Circuits on Superconducting Two-Dimensional Electron Gas Platform
05:39

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

Published on: August 2, 2019

10.4K

Modeling quantum nuclei with perturbed path integral molecular dynamics.

Igor Poltavsky1, Alexandre Tkatchenko1

  • 1Fritz-Haber-Institut der Max-Planck-Gesellschaft , Faradayweg 4-6 , 14195 Berlin , Germany .

Chemical Science
|June 19, 2018
PubMed
Summary
This summary is machine-generated.

We developed a new method to accurately simulate quantum effects in molecules and materials. This approach significantly reduces computational cost, enabling efficient modeling of nuclear quantum fluctuations.

More Related Videos

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
10:29

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors

Published on: May 9, 2025

2.4K
Direct Imaging of Laser-driven Ultrafast Molecular Rotation
10:52

Direct Imaging of Laser-driven Ultrafast Molecular Rotation

Published on: February 4, 2017

10.2K

Related Experiment Videos

Last Updated: Feb 8, 2026

Scalable Quantum Integrated Circuits on Superconducting Two-Dimensional Electron Gas Platform
05:39

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

Published on: August 2, 2019

10.4K
Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
10:29

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors

Published on: May 9, 2025

2.4K
Direct Imaging of Laser-driven Ultrafast Molecular Rotation
10:52

Direct Imaging of Laser-driven Ultrafast Molecular Rotation

Published on: February 4, 2017

10.2K

Area of Science:

  • Quantum chemistry and condensed matter physics.
  • Computational modeling of molecular and material properties.

Background:

  • Nuclear quantum effects are crucial for molecular structure, stability, and thermodynamics.
  • Path-integral molecular dynamics is the standard method but suffers from high computational cost due to numerous coupled subsystems (beads).

Purpose of the Study:

  • To develop a more accurate and efficient method for simulating nuclear quantum fluctuations.
  • To improve the calculation of quantum observables in chemical and biological systems.

Main Methods:

  • Combined perturbation theory with the Feynman-Kac imaginary-time path integral approach.
  • Derived an improved non-empirical partition function and estimators.
  • Introduced the perturbed path-integral (PPI) method.

Main Results:

  • The PPI method achieves an order of magnitude increase in accuracy and efficiency compared to conventional path-integral simulations.
  • PPI simulations with 4-8 beads accurately recover nuclear quantum contributions to energy and heat capacity (within 3% accuracy at room temperature).
  • Demonstrated effectiveness on model systems, a water model, and ab initio simulations of nitrogen and benzene.

Conclusions:

  • The perturbed path-integral method offers a significant advancement in simulating nuclear quantum effects.
  • This approach enables seamless and efficient modeling of quantum phenomena in realistic molecular and material systems.