Jove
Visualize
Contact Us

Related Concept Videos

Molecular Orbital Theory I02:35

Molecular Orbital Theory I

46.8K
Overview of Molecular Orbital Theory
46.8K
Distribution of Molecular Speeds01:27

Distribution of Molecular Speeds

5.3K
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...
5.3K
Molecular Orbital Theory II03:51

Molecular Orbital Theory II

26.9K
Molecular Orbital Energy Diagrams
26.9K

You might also read

Related Articles

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

Sort by
Same author

Constrained Møller-Plesset perturbation theory for charge transfer states.

The Journal of chemical physics·2026
Same author

Antenna Tuning in Photoredox Nitric Oxide Releasers for Potent Photovasodilation.

Journal of medicinal chemistry·2026
Same author

Ground-and excited-state fragmentation dynamics of doubly ionized OCS: A theoretical study.

The Journal of chemical physics·2025
Same author

Doublet Charge Transfer Emission of Cerium(III) Complexes with Strong Electron-Accepting Ligands.

The journal of physical chemistry letters·2025
Same author

Substituent Effects on Electrocyclic Reactions: Ultrafast Ring-Opening of α-Phellandrene Stimulated by Impulsively Excited Molecular Vibrations.

The journal of physical chemistry. A·2025
Same author

Unraveling the structural origins of stimulated emission redshift in cyanine dye 1122C: a combined AIMD and machine learning study.

Physical chemistry chemical physics : PCCP·2025
Same journal

OpenCafeMol With 3SPN.2 DNA Model: GPU Acceleration for Long-Time Coarse-Grained Chromatin Simulations.

Journal of computational chemistry·2026
Same journal

Nuclear Quantum Effects on the Organic Bifurcation Reaction in Microsolvated Water Clusters: Ring-Polymer Molecular Dynamics Calculations Using an Explicit Solvation Model.

Journal of computational chemistry·2026
Same journal

Computational Analysis of the (4+3) Cycloaddition Reaction of a Sulfoximine-Stabilized Oxyallylic Cation With Furan.

Journal of computational chemistry·2026
Same journal

Reaction Enumeration Based on NBO-Informed Molecular Graphs.

Journal of computational chemistry·2026
Same journal

How Do DICER1 Syndrome Mutations Disrupt Catalysis? Unveiling Dicer Metal Binding Architecture and Mechanism of Action Using MD Simulations and QM/MM Calculations.

Journal of computational chemistry·2026
Same journal

Quadruple Bonding of Alkaline Earth Atoms in AeCLi<sub>4</sub> (Ae = Be - Ba) Complexes.

Journal of computational chemistry·2026
See all related articles
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 14, 2026

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization
05:37

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization

Published on: August 22, 2025

607

Divide-And-Conquer Extended Tight-Binding Molecular Dynamics: A General-Purpose, Very Large-Scale Quantum Molecular

Masatsugu Nishida1, Kotaro Fujiwara1, Tetsuya Taketsugu2,3

  • 1Graduate School of Chemical Sciences and Engineering, Hokkaido University, Sapporo, Japan.

Journal of Computational Chemistry
|October 25, 2025
PubMed
Summary
This summary is machine-generated.

A new quantum molecular dynamics platform, DCxTBMD, combines divide-and-conquer (DC) and extended tight-binding (xTB) methods for efficient, large-scale simulations. This approach enables accurate calculations for complex systems, including those with multiple heteroelements.

Keywords:
divide‐and‐conquer methodfragmentationmassively parallel computerquantum molecular dynamicssemi‐empirical method

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
Author Spotlight: Streamlining Visual Dynamics to Simplify Molecular Dynamics Simulations Using Gromacs
05:00

Author Spotlight: Streamlining Visual Dynamics to Simplify Molecular Dynamics Simulations Using Gromacs

Published on: August 9, 2024

1.8K

Related Experiment Videos

Last Updated: Jan 14, 2026

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization
05:37

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization

Published on: August 22, 2025

607
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
Author Spotlight: Streamlining Visual Dynamics to Simplify Molecular Dynamics Simulations Using Gromacs
05:00

Author Spotlight: Streamlining Visual Dynamics to Simplify Molecular Dynamics Simulations Using Gromacs

Published on: August 9, 2024

1.8K

Area of Science:

  • Computational Chemistry
  • Materials Science
  • Quantum Mechanics

Background:

  • Accurate quantum molecular dynamics simulations are crucial for understanding chemical reactions and material properties.
  • Traditional methods struggle with large systems due to high computational cost.
  • Fragmentation-based methods offer a path to scaling, but maintaining accuracy is key.

Purpose of the Study:

  • To develop a general-purpose, large-scale quantum molecular dynamics simulation platform.
  • To combine the linear-scaling divide-and-conquer (DC) method with the semi-empirical extended tight-binding (xTB) method.
  • To enable efficient and accurate simulations of large molecular systems.

Main Methods:

  • Integration of xTB Hamiltonian construction modules into the DCDFTBK package.
  • Development of the DCxTBMD platform leveraging a buffer region mechanism for accuracy.
  • Implementation of energy gradients for molecular dynamics simulations.

Main Results:

  • The DCxTBMD platform demonstrates suitability for efficient calculations of large systems, including those with multiple heteroelements.
  • Investigations on the Fugaku supercomputer confirmed good parallel scalability and computational efficiency.
  • The method achieves high accuracy despite using grid-based fragmentation.

Conclusions:

  • DCxTBMD provides a powerful tool for large-scale quantum molecular dynamics simulations.
  • The combination of DC and xTB methods overcomes limitations of traditional approaches.
  • The platform is well-suited for studying complex chemical systems and materials.