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

Properties of Organometallic Compounds01:23

Properties of Organometallic Compounds

Organometallic compounds are compounds that contain a carbon–metal bond. Carbon belongs to an organyl group like alkyl, aryl, allyl, or benzyl groups. The metal can be from Group I or Group II of the periodic table, a transition metal, or a semimetal.
Interfacial Electrochemical Methods: Overview01:06

Interfacial Electrochemical Methods: Overview

Interfacial electrochemical methods focus on the phenomena occurring at the boundary between an electrode and a solution, as opposed to bulk methods that concentrate on the solution's overall properties. These interfacial methods are classified as either static or dynamic based on the presence of a nonzero current in the electrochemical cell and the consistency of analyte concentrations. Static methods, such as potentiometry, measure the cell's potential without any significant current passing...

You might also read

Related Articles

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

Sort by
Same author

Magnetic Fields Enrich Paramagnetic Ion Concentrations via Magnetophoresis and Magnet-Induced Convection.

The journal of physical chemistry. B·2026
Same author

Facet- and pH-Dependent Binding Mechanisms of Natural Organic Matter on Hematite.

Inorganic chemistry·2025
Same author

Σ3(111) Grain Boundaries Accelerate Hydrogen Insertion into Palladium Nanostructures.

Nano letters·2025
Same author

Achieving Electrode Smoothing by Controlling the Nucleation Phase of Metal Deposition Through Polymer-Substrate Binding.

Advanced materials (Deerfield Beach, Fla.)·2025
Same author

Functionalized Metal-Organic Framework Composite Electrolyte Membrane for High-Performance Solid Li Batteries.

ACS applied materials & interfaces·2025
Same author

In situ atomic-resolution imaging of water vapor-driven multistep oxidation dynamics in strontium cobaltite.

Science advances·2025
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
Same journal

From SMILES Codes for Reactants and Products to Transition States With VeloxChem.

Journal of computational chemistry·2026
Same journal

Electric-Field Effects on Structure and Conductance in a Cytochrome b<sub>562</sub> Junction.

Journal of computational chemistry·2026
Same journal

Quantum Chemistry Study of Luminescence Quenching in the Eu<sup>3+</sup>@UiO-67 Sensor Induced by Ag<sup>+</sup> Ions.

Journal of computational chemistry·2026
Same journal

Projection-Modified Direct Inversion in the Iterative Subspace: A Memory-Efficient Convergence Method for the Extended Molecular Ornstein-Zernike Theory.

Journal of computational chemistry·2026
See all related articles

Related Experiment Video

Updated: Jun 10, 2026

Synthesis and Characterization of Self-Assembled Metal-Organic Framework Monolayers Using Polymer-Coated Particles
06:48

Synthesis and Characterization of Self-Assembled Metal-Organic Framework Monolayers Using Polymer-Coated Particles

Published on: June 14, 2024

QM/MM method for metal-organic interfaces.

Maria L Sushko1, Peter V Sushko, Igor V Abarenkov

  • 1London Centre for Nanotechnology and Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, United Kingdom. maria.sushko@pnl.gov

Journal of Computational Chemistry
|July 21, 2010
PubMed
Summary
This summary is machine-generated.

We developed a new computational method for metal/organic interfaces, accounting for electron correlation and non-bonded interactions. This approach models complex systems like self-assembled monolayers on gold surfaces.

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

Related Experiment Videos

Last Updated: Jun 10, 2026

Synthesis and Characterization of Self-Assembled Metal-Organic Framework Monolayers Using Polymer-Coated Particles
06:48

Synthesis and Characterization of Self-Assembled Metal-Organic Framework Monolayers Using Polymer-Coated Particles

Published on: June 14, 2024

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

Area of Science:

  • Computational Chemistry
  • Materials Science
  • Surface Science

Background:

  • Accurate modeling of metal/organic interfaces is crucial for understanding phenomena in catalysis, electronics, and nanotechnology.
  • Existing methods often struggle to capture the interplay between metallic properties (long-range electron correlation) and organic characteristics (non-bonded interactions).
  • Structurally complex or finite-sized systems present significant challenges for traditional computational approaches.

Purpose of the Study:

  • To introduce a novel Quantum Mechanics/Molecular Mechanics (QM/MM) method designed for metal/organic interfaces.
  • To incorporate essential physical contributions, including long-range electron correlation and non-bonded interactions, into the modeling framework.
  • To enable the study of complex and irregular interface structures, such as finite domains of self-assembled monolayers.

Main Methods:

  • Development of a hybrid QM/MM computational approach.
  • Inclusion of long-range electron correlation effects, typically associated with metallic components.
  • Incorporation of non-bonded interaction models suitable for organic molecules.
  • Application to model finite-sized self-assembled monolayers (SAMs) on a gold (111) surface.

Main Results:

  • The developed QM/MM method successfully models metal/organic interfaces, capturing key electronic and electrostatic features.
  • Analysis of finite-sized SAM domains on gold (111) reveals the significant impact of boundary effects.
  • The study quantifies how interface irregularities influence the electrostatic potential and electronic properties.

Conclusions:

  • The presented QM/MM method offers a robust tool for investigating metal/organic interfaces, particularly for systems with complex structures.
  • Boundary effects in finite-sized domains play a critical role and must be considered for accurate property prediction.
  • This work advances the computational modeling capabilities for surface science and nanotechnology applications.