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

Calculations of Electric Potential I01:15

Calculations of Electric Potential I

2.6K
Consider a ring of radius R with a uniform charge density λ. What will the electric potential be at point M, which is located on the axis of the ring at a distance x from the center of the ring?
The ring is divided into infinitesimal small arcs such that point M is equidistant from all the arcs. Here, the cylindrical coordinate system is used to calculate the electric potential at point M. A general element of the arc between angles θ and θ + dθ is of the length Rdθ and has a charge of...
2.6K
Calculations of Electric Potential II01:27

Calculations of Electric Potential II

2.3K
An electric dipole is a system of two equal but opposite charges, separated by a fixed distance. This system is used to model many real-world systems, including atomic and molecular interactions. One of these systems is the water molecule, but only under certain circumstances. These circumstances are met inside a microwave oven, where electric fields with alternating directions make the water molecules change orientation. This vibration is equivalent to heat at the molecular level.
Consider a...
2.3K
Explicit Memories01:27

Explicit Memories

454
Explicit memories, also known as declarative memories, are consciously remembered, recalled, and reported. Studying for a chemistry exam involves material that will become part of explicit memory. There are two types of explicit memory: episodic and semantic.
Episodic memory contains information about personally experienced events and is reported as a story. An example of episodic memory is recalling a birthday celebration. This type of memory includes the what, where, and when of an event, as...
454
Balancing Redox Equations02:58

Balancing Redox Equations

62.1K
Electrochemistry is the science involved in the interconversion of electrical and chemical reactions. Such reactions are called reduction-oxidation, or redox reactions. These important reactions are defined by changes in oxidation states for one or more reactant elements and include a subset of reactions involving the transfer of electrons between reactant species. Electrochemistry as a field has evolved to yield sufficient insights on the fundamental principles of redox chemistry and multiple...
62.1K
Entropy and Solvation02:05

Entropy and Solvation

8.4K
The process of surrounding a solute with solvent is called solvation. It involves evenly distributing the solute within the solvent. The rule of thumb for determining a solvent for a given compound is that like dissolves like. A good solvent has molecular characteristics similar to those of the compound to be dissolved. For example, polar solutions dissolve polar solutes, and apolar solvents dissolve apolar solutes. A polar solvent is a solvent that has a high dielectric constant (ϵ...
8.4K
Redox Reactions01:24

Redox Reactions

58.7K
Oxidation-reduction or redox reactions involve the transfer of electrons from one molecule or atom to another. When an atom gains an electron, another atom must lose an electron, meaning oxidation and reduction must occur together. Since the redox occurs in pairs, the atom that gets oxidized is also called the reducing agent or reductant, and the atom that is reduced is also called the oxidizing agent or oxidant. A straightforward way to remember the definitions of oxidation and reduction is...
58.7K

You might also read

Related Articles

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

Sort by
Same author

Merging cyclopentadienone tuning and CO to isonitrile substitution to develop photo-activated iron cyclopentadienone catalysts.

Dalton transactions (Cambridge, England : 2003)·2025
Same author

Introduction to Quantum bio-inorganic chemistry.

Physical chemistry chemical physics : PCCP·2025
Same author

Localized and Delocalized Charge Distribution in a Diamine Cation and Rydberg Excited State: A Challenging Test for Density Functionals.

The journal of physical chemistry letters·2025
Same author

Investigating the Molybdenum Nitrogenase Mechanistic Cycle Using Spectroelectrochemistry.

Journal of the American Chemical Society·2025
Same author

The diradicaloid electronic structure of dialumenes: a benchmark study at the Full-CI limit.

Physical chemistry chemical physics : PCCP·2024
Same author

Comprehensive structural, infrared spectroscopic and kinetic investigations of the roles of the active-site arginine in bidirectional hydrogen activation by the [NiFe]-hydrogenase 'Hyd-2' from <i>Escherichia coli</i>.

Chemical science·2023

Related Experiment Video

Updated: Feb 1, 2026

A Protocol for Electrochemical Evaluations and State of Charge Diagnostics of a Symmetric Organic Redox Flow Battery
09:49

A Protocol for Electrochemical Evaluations and State of Charge Diagnostics of a Symmetric Organic Redox Flow Battery

Published on: February 13, 2017

11.0K

Multistep Explicit Solvation Protocol for Calculation of Redox Potentials.

Cody M Sterling1, Ragnar Bjornsson1,2

  • 1Science Institute , University of Iceland , Dunhagi 3 , 107 Reykjavík , Iceland.

Journal of Chemical Theory and Computation
|December 5, 2018
PubMed
Summary

Calculating molecular redox potentials in water is challenging. This study introduces an accurate explicit solvation method using QM/MM molecular dynamics, achieving a 0.13 eV error, outperforming continuum models.

More Related Videos

Cellular Redox Profiling Using High-content Microscopy
11:37

Cellular Redox Profiling Using High-content Microscopy

Published on: May 14, 2017

11.5K
Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
08:54

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

6.0K

Related Experiment Videos

Last Updated: Feb 1, 2026

A Protocol for Electrochemical Evaluations and State of Charge Diagnostics of a Symmetric Organic Redox Flow Battery
09:49

A Protocol for Electrochemical Evaluations and State of Charge Diagnostics of a Symmetric Organic Redox Flow Battery

Published on: February 13, 2017

11.0K
Cellular Redox Profiling Using High-content Microscopy
11:37

Cellular Redox Profiling Using High-content Microscopy

Published on: May 14, 2017

11.5K
Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
08:54

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

6.0K

Area of Science:

  • Computational chemistry
  • Physical chemistry
  • Quantum chemistry

Background:

  • Calculating molecular redox potentials in aqueous solution is complex due to charged species and significant solvent effects.
  • Traditional density functional theory (DFT) with continuum solvation models often yields large errors for aqueous systems.
  • Explicit solvation models offer higher accuracy but are hindered by complex implementation and lack of standardized protocols.

Purpose of the Study:

  • To develop and validate a robust explicit-solvation-based protocol for calculating molecular redox potentials in aqueous solution.
  • To improve the accuracy of redox potential calculations compared to existing continuum solvation methods.
  • To provide a reliable and automated approach for researchers in computational chemistry.

Main Methods:

  • Employed affordable semiempirical quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (GFN-xTB) for both redox states.
  • Utilized the linear response approximation to connect vertical ionization energies with adiabatic redox potentials.
  • Systematically evaluated simulation parameters, including snapshot averaging, bulk, and polarization effects (short-range QM-region expansion, long-range Drude-polarizable QM/MM).

Main Results:

  • Accurate accounting for bulk and polarization solvation effects is crucial for reliable redox potential calculations.
  • The developed multistep protocol, automated in Chemshell, achieved a mean absolute error of 0.13 eV for gas-solution redox shifts.
  • This significantly outperforms continuum models like CPCM (0.26 eV MAE) and SMD (0.21 eV MAE).

Conclusions:

  • The presented explicit QM/MM protocol offers a significant advancement in the accurate calculation of molecular redox potentials in aqueous solution.
  • This method provides a more reliable alternative to traditional continuum solvation approaches, especially for challenging systems.
  • The automated protocol facilitates wider adoption and application in computational chemistry research.