Jove
Visualize
Contact Us

Related Concept Videos

Molecular Orbital Theory I02:35

Molecular Orbital Theory I

47.1K
Overview of Molecular Orbital Theory
47.1K
Molecular Orbital Theory II03:51

Molecular Orbital Theory II

27.0K
Molecular Orbital Energy Diagrams
27.0K
Kinetic Molecular Theory: Molecular Velocities, Temperature, and Kinetic Energy03:07

Kinetic Molecular Theory: Molecular Velocities, Temperature, and Kinetic Energy

29.7K
The kinetic molecular theory qualitatively explains the behaviors described by the various gas laws. The postulates of this theory may be applied in a more quantitative fashion to derive these individual laws.
29.7K
Kinetic Molecular Theory and Gas Laws Explain Properties of Gas Molecules02:34

Kinetic Molecular Theory and Gas Laws Explain Properties of Gas Molecules

37.3K
The test of the kinetic molecular theory (KMT) and its postulates is its ability to explain and describe the behavior of a gas. The various gas laws (Boyle’s, Charles’s, Gay-Lussac’s, Avogadro’s, and Dalton’s laws) can be derived from the assumptions of the KMT, which have led chemists to believe that the assumptions of the theory accurately represent the properties of gas molecules.
37.3K
Basic Postulates of Kinetic Molecular Theory: Particle Size, Energy, and Collision02:43

Basic Postulates of Kinetic Molecular Theory: Particle Size, Energy, and Collision

37.5K
The ideal-gas equation, which is empirical, describes the behavior of gases by establishing relationships between their macroscopic properties. For example, Charles’ law states that volume and temperature are directly related. Gases, therefore, expand when heated at constant pressure. Although gas laws explain how the macroscopic properties change relative to one another, it does not explain the rationale behind it.
37.5K
Attribution Theory00:56

Attribution Theory

13.7K
Behavior is a product of both the situation (e.g., cultural influences, social roles, and the presence of bystanders) and of the person (e.g., personality characteristics). Subfields of psychology tend to focus on one influence or behavior over others. Situationism is the view that our behavior and actions are determined by our immediate environment and surroundings. In contrast, dispositionism holds that our behavior is determined by internal factors (Heider, 1958).
13.7K

You might also read

Related Articles

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

Sort by
Same author

An improved Slater's transition state approximation.

The Journal of chemical physics·2021
Same author

Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations.

The Journal of chemical physics·2021
Same author

NWChem: Past, present, and future.

The Journal of chemical physics·2020
Same author

Quantum mechanical/molecular mechanical trajectory surface hopping molecular dynamics simulation by spin-flip time-dependent density functional theory.

The Journal of chemical physics·2020
Same author

Correlation effects beyond coupled cluster singles and doubles approximation through Fock matrix dressing.

The Journal of chemical physics·2017
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 Experiment Video

Updated: Jan 24, 2026

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

13.3K

Trajectory surface hopping molecular dynamics simulation by spin-flip time-dependent density functional theory.

Noriyuki Minezawa1, Takahito Nakajima1

  • 1Computational Molecular Science Research Team, RIKEN Center for Computational Science, 7-1-26 Minatojima-minamimachi, Chuo-ku, Kobe, Hyogo 650-0047, Japan.

The Journal of Chemical Physics
|June 3, 2019
PubMed
Summary
This summary is machine-generated.

This study introduces a new computational method combining nonadiabatic molecular dynamics and spin-flip time-dependent density functional theory (SF-TDDFT) for accurate simulations of molecular reactions. The approach effectively models the crucial S1 to S0 state transitions, improving computational efficiency.

More Related Videos

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

5.0K
Deciphering the Structural Effects of Activating EGFR Somatic Mutations with Molecular Dynamics Simulation
15:05

Deciphering the Structural Effects of Activating EGFR Somatic Mutations with Molecular Dynamics Simulation

Published on: May 20, 2020

9.2K

Related Experiment Videos

Last Updated: Jan 24, 2026

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

13.3K
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

5.0K
Deciphering the Structural Effects of Activating EGFR Somatic Mutations with Molecular Dynamics Simulation
15:05

Deciphering the Structural Effects of Activating EGFR Somatic Mutations with Molecular Dynamics Simulation

Published on: May 20, 2020

9.2K

Area of Science:

  • Computational Chemistry
  • Theoretical Chemistry
  • Quantum Chemistry

Background:

  • Conventional single-reference methods struggle with describing conical intersections between electronic states (S0/S1).
  • Accurate modeling of nonadiabatic transitions (S1 → S0) is crucial for understanding photochemical reactions.

Purpose of the Study:

  • To develop and validate a computational method combining nonadiabatic molecular dynamics with spin-flip time-dependent density functional theory (SF-TDDFT).
  • To accurately describe the topology of crossing points and model S1 → S0 nonadiabatic transitions.

Main Methods:

  • Utilized Tully's fewest switch surface hopping algorithm.
  • Incorporated an analytic SF-TDDFT nonadiabatic coupling vector into the simulation.
  • Applied the method to photoisomerization reactions of E-azomethane, methanimine, and ethene.

Main Results:

  • The SF-TDDFT approach correctly describes the topology of S0/S1 conical intersections.
  • The method successfully models S1 → S0 nonadiabatic transitions, reproducing results from multireference methods.
  • Achieved accurate dynamics on the S1 state and recovery of the S0 state.

Conclusions:

  • The proposed method overcomes limitations of single-reference calculations for S1 → S0 transitions.
  • SF-TDDFT combined with surface hopping offers a computationally efficient and accurate approach for photochemical reaction dynamics.
  • This method provides a robust tool for studying nonadiabatic processes in molecular systems.