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

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.

You might also read

Related Articles

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

Sort by

Same author

Automatic Identification and Visualization of Reaction Mechanisms Contained within Direct Dynamics Simulations.

ACS omega·2025

Same author

Photoswitching dynamics of a guanidine anion receptor.

Physical chemistry chemical physics : PCCP·2025

Same author

Photoisomerization mechanism of iminoguanidinium receptors from spectroscopic methods and quantum chemical calculations.

Physical chemistry chemical physics : PCCP·2024

Same author

Molecular Tuning of Reactivity of Zeolite Protons in HZSM-5.

Journal of the American Chemical Society·2024

Same author

Chemical dynamics simulations of energy transfer in CH<sub>4</sub> and N<sub>2</sub> collisions.

RSC advances·2022

Same author

Exploring the Effects of Methylation on the CID of Protonated Lysine: A Combined Experimental and Computational Approach.

Journal of the American Society for Mass Spectrometry·2021

Search research articles

Related Experiment Video

Updated: Mar 8, 2026

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

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

Published on: September 17, 2021

Direct Chemical Dynamics Simulations.

Subha Pratihar¹, Xinyou Ma¹, Zahra Homayoon¹

¹Department of Chemistry and Biochemistry, Texas Tech University , Lubbock, Texas 79409-1061, United States.

Journal of the American Chemical Society

|January 25, 2017

Summary

Direct dynamics simulations couple chemical dynamics and electronic structure theory for accurate chemical reaction analysis. This approach aids in interpreting experiments, predicting dynamics, and discovering new reaction pathways.

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

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

Related Experiment Videos

Last Updated: Mar 8, 2026

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

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

Published on: September 17, 2021

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

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

Area of Science:

Computational Chemistry
Chemical Physics
Theoretical Chemistry

Background:

Direct dynamics simulations integrate chemical dynamics with electronic structure theory.
This integration allows for direct computation of simulation parameters like potential energy and gradients.

Purpose of the Study:

To interpret experimental results and understand atomic-level chemical reaction dynamics.
To assess the accuracy of classical simulations in predicting chemical dynamics.
To explore the validity of statistical theories and discover new reaction pathways.

Main Methods:

Coupling of chemical dynamics with electronic structure theory.
Utilizing potential energy, gradient, and Hessian directly from electronic structure calculations.
Application to various chemical systems including S_N2 reactions and unimolecular decomposition.

Main Results:

Demonstrated ability of classical simulations to predict chemical dynamics when quantum effects are negligible.
Provided accurate classical dynamics derived from electronic structure theory.
Offered insights into the applicability of statistical theories for reaction mechanisms and rates.

Conclusions:

Direct dynamics simulations are crucial for interpreting experimental data and understanding reaction mechanisms.
The methodology accurately predicts chemical dynamics and aids in exploring novel reaction pathways.
This approach enhances the understanding of quantum effects and the validity of classical and statistical theories.