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

Molecular Comparison of Gases, Liquids, and Solids02:26

Molecular Comparison of Gases, Liquids, and Solids

41.3K
Particles in a solid are tightly packed together (fixed shape) and often arranged in a regular pattern; in a liquid, they are close together with no regular arrangement (no fixed shape); in a gas, they are far apart with no regular arrangement (no fixed shape). Particles in a solid vibrate about fixed positions (cannot flow) and do not generally move in relation to one another; in a liquid, they move past each other (can flow) but remain in essentially constant contact; in a gas, they move...
41.3K
Molecular Geometry and Dipole Moments02:36

Molecular Geometry and Dipole Moments

13.1K
The VSEPR theory can be used to determine the electron pair geometries and molecular structures as follows:
13.1K
Molecular and Ionic Solids02:54

Molecular and Ionic Solids

17.2K
Crystalline solids are divided into four types: molecular, ionic, metallic, and covalent network based on the type of constituent units and their interparticle interactions.
Molecular Solids
Molecular crystalline solids, such as ice, sucrose (table sugar), and iodine, are solids that are composed of neutral molecules as their constituent units. These molecules are held together by weak intermolecular forces such as London dispersion forces, dipole-dipole interactions, or hydrogen bonds, which...
17.2K
Phase Transitions: Melting and Freezing02:39

Phase Transitions: Melting and Freezing

12.4K
Heating a crystalline solid increases the average energy of its atoms, molecules, or ions, and the solid gets hotter. At some point, the added energy becomes large enough to partially overcome the forces holding the molecules or ions of the solid in their fixed positions, and the solid begins the process of transitioning to the liquid state or melting. At this point, the temperature of the solid stops rising, despite the continual input of heat, and it remains constant until all of the solid is...
12.4K
Intermolecular Forces in Solutions02:28

Intermolecular Forces in Solutions

33.9K
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,...
33.9K
Distribution of Molecular Speeds01:27

Distribution of Molecular Speeds

4.0K
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...
4.0K

You might also read

Related Articles

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

Sort by
Same author

Perspective on a challenge: Predicting the photochemistry of cyclobutanone.

The Journal of chemical physics·2026
Same author

Perturbatively corrected ring-polymer instanton rate theory rigorously captures anharmonicity and deep tunneling.

The Journal of chemical physics·2026
Same author

A unified framework for semiclassical reaction rate theory.

The Journal of chemical physics·2025
Same author

Artificial thermalization in ring-polymer molecular dynamics: The breakdown of RPMD for gas-phase reactions with pre-reactive complexes and how to fix it.

The Journal of chemical physics·2025
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

Nonadiabatic ring-polymer instanton rate theory: A generalized dividing-surface approach.

The Journal of chemical physics·2025

Related Experiment Video

Updated: Jul 13, 2025

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
06:37

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

4.5K

Fast Quasi-Centroid Molecular Dynamics for Water and Ice.

Joseph E Lawrence1, Annina Z Lieberherr2, Theo Fletcher2

  • 1Laboratory of Physical Chemistry, ETH Zürich, 8093 Zürich, Switzerland.

The Journal of Physical Chemistry. B
|October 13, 2023
PubMed
Summary

The fast quasi-centroid molecular dynamics (f-QCMD) method accurately models nuclear quantum effects in condensed-phase systems. This approach shows consensus in understanding these effects on water and ice vibrational spectra.

More Related Videos

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

12.8K
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.2K

Related Experiment Videos

Last Updated: Jul 13, 2025

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
06:37

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

4.5K
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

12.8K
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.2K

Area of Science:

  • Computational Chemistry
  • Physical Chemistry
  • Spectroscopy

Background:

  • Centroid Molecular Dynamics (CMD) methods are crucial for studying nuclear quantum effects.
  • Accurately modeling these effects in condensed-phase systems like water and ice remains challenging.
  • Previous methods require significant computational resources or approximations.

Purpose of the Study:

  • To adapt the fast quasi-centroid molecular dynamics (f-QCMD) method for condensed-phase systems.
  • To investigate the impact of nuclear quantum effects on vibrational spectra of water and ice.
  • To establish a consensus among modern CMD methods regarding these effects.

Main Methods:

  • Approximating the quasi-centroid potential of mean force as inter- and intramolecular corrections.
  • Utilizing a regularized iterative Boltzmann inversion to derive quasi-centroid distribution functions.
  • Employing path integral molecular dynamics simulations.

Main Results:

  • The f-QCMD method demonstrated good agreement with established QCMD dipole absorption spectra for liquid water.
  • Satisfactory agreement was achieved for the vibrational spectra of ice.
  • The results align well with spectra from a recent centroid molecular dynamics (CMD) implementation.

Conclusions:

  • The f-QCMD method provides a computationally efficient and accurate approach for condensed-phase systems.
  • Modern CMD techniques are converging on a consistent understanding of nuclear quantum effects in water and ice spectra.
  • This work validates f-QCMD as a reliable tool for spectroscopic studies of condensed matter.