Related Experiment Video

Updated: Jul 18, 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

Quantum dynamics of the H + O2 --> O + OH reaction on an accurate ab initio potential energy surface

Shi Ying Lin, Hua Guo, Pascal Honvault

    The Journal of Physical Chemistry. B
    |November 28, 2006
    PubMed

    More Related Videos

    Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry12:11

    Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

    Published on: April 8, 2020

    Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method05:51

    Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

    Published on: July 19, 2019

    Related Concept Videos

    Reaction Mechanisms: The Steady-State Approximation01:26

    Reaction Mechanisms: The Steady-State Approximation

    The steady-state approximation, also referred to as the quasi-steady-state approximation to differentiate it from a true steady state, is a widely used method for simplifying calculations in complex reaction mechanisms. This approach is particularly useful when dealing with multi-step reactions that involve reverse reactions or several steps, which can significantly increase mathematical complexity and make the reactions nearly unsolvable analytically.The steady-state approximation operates on...
    Bond Dissociation Energy and Activation Energy02:13

    Bond Dissociation Energy and Activation Energy

    Bond energy is the energy required to break a bond homolytically. These values are usually expressed in units of kcal/mol or kJ/mol and are referred to as bond dissociation energies when given for specific bonds or average bond energies when indicated for a given type of bond over many compounds. Firstly, the bond dissociation energy for a single bond is weaker than that of a double bond, which in turn is weaker than that of a triple bond. Secondly, hydrogen forms relatively strong bonds with...
    Hybridization of Atomic Orbitals II03:35

    Hybridization of Atomic Orbitals II

    sp3d and sp3d 2 Hybridization
    Molecular Orbital Theory II03:51

    Molecular Orbital Theory II

    Molecular Orbital Energy Diagrams
    Hybridization of Atomic Orbitals I03:24

    Hybridization of Atomic Orbitals I

    The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
    Molecular Orbital Theory I02:35

    Molecular Orbital Theory I

    Overview of Molecular Orbital Theory