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Related Concept Videos

Measuring Reaction Rates03:09

Measuring Reaction Rates

Polarimetry finds application in chemical kinetics to measure the concentration and reaction kinetics of optically active substances during a chemical reaction. Optically active substances have the capability of rotating the plane of polarization of linearly polarized light passing through them—a feature called optical rotation. Optical activity is attributed to the molecular structure of substances. Normal monochromatic light is unpolarized and possesses oscillations of the electrical field in...
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Fast Reactions

Fast reactions occurring in times shorter than the time needed to mix reactants pose a unique challenge for investigation. In a liquid-phase continuous-flow system, reactants A and B are swiftly pushed into the mixing chamber, where mixing occurs within 1 ms. The reaction mixture then flows through an observation tube, and one measures light absorption to determine species concentrations at various points of the tube. This method is most appropriate when relatively large volumes of reactants...
π Electron Effects on Chemical Shift: Overview01:27

π Electron Effects on Chemical Shift: Overview

An applied magnetic field causes loosely bound π-electrons in organic molecules to circulate, producing a local or induced diamagnetic field over a large spatial volume. As the molecules tumble in solution, the field generated by π-electrons in spherical substituents results in a zero net field. However, the net field generated by π-electrons in non-spherical substituents is not zero. The effect of this induced field depends on the orientation of the molecule with respect to B0, resulting in...
Reaction Mechanisms: Rate-limiting Step Approximation01:29

Reaction Mechanisms: Rate-limiting Step Approximation

The rate-determining step, or RDS, in a chemical reaction is the slowest step that determines the overall reaction rate. It is identified by using the observed rate law and typically involves approximation methods like the RDS approximation or the steady-state approximation.In the RDS approximation, also known as the rate-limiting-step or equilibrium approximation, the reaction mechanism consists of one or more reversible reactions near equilibrium, followed by a slower RDS, and then one or...
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...
Nuclear Overhauser Enhancement (NOE)01:06

Nuclear Overhauser Enhancement (NOE)

Irradiation of a spin-active nucleus causes an increase or decrease in the signal intensity of neighboring nuclei that are not necessarily chemically bonded or involved in J-coupling. This phenomenon, called the nuclear Overhauser enhancement (NOE), results from through-space interactions between the nuclear spins. The NOE effect decreases with increasing internuclear distance and is generally not observed beyond 4 angstroms. In NOE, dipole-dipole interactions between neighboring spin-active...

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Related Experiment Video

Updated: May 21, 2026

Dissolution Dynamic Nuclear Polarization Instrumentation for Real-time Enzymatic Reaction Rate Measurements by NMR
10:54

Dissolution Dynamic Nuclear Polarization Instrumentation for Real-time Enzymatic Reaction Rate Measurements by NMR

Published on: February 23, 2016

Electrochemistry-Enhanced Dynamic Path Sampling for Reaction Rate Calculations Considering Nuclear Quantum Effects.

Li Fu1, Jiayue Han2, Yifan Li3

  • 1School of Materials Science and Engineering, Peking University, Beijing 100871, People's Republic of China.

Journal of Chemical Theory and Computation
|May 20, 2026
PubMed
Summary
This summary is machine-generated.

Calculating proton-coupled electron transfer (PCET) rates is difficult. Our new method accurately models nuclear quantum effects (NQEs) in electrocatalysis, showing NQEs significantly impact reaction rates.

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Quantification of Hydrogen Concentrations in Surface and Interface Layers and Bulk Materials through Depth Profiling with Nuclear Reaction Analysis
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Last Updated: May 21, 2026

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Quantification of Hydrogen Concentrations in Surface and Interface Layers and Bulk Materials through Depth Profiling with Nuclear Reaction Analysis
14:11

Quantification of Hydrogen Concentrations in Surface and Interface Layers and Bulk Materials through Depth Profiling with Nuclear Reaction Analysis

Published on: March 29, 2016

Area of Science:

  • Physical Chemistry
  • Computational Chemistry
  • Electrocatalysis

Background:

  • Proton-coupled electron transfers (PCETs) are fundamental to electrocatalysis.
  • Accurate calculation of PCET rates, especially with nuclear quantum effects (NQEs) under constant potential, is challenging.
  • Statistical sampling methods for reaction rates are often hindered by the rare-event problem.

Purpose of the Study:

  • To develop a novel computational approach for enhanced sampling of reaction paths in electrochemistry.
  • To enable realistic simulations of PCET processes under constant potentials without predefined reaction coordinates.
  • To investigate the impact of NQEs on the rates of electrochemical reactions.

Main Methods:

  • Developed an electrochemistry-driven quantum dynamics approach.
  • Implemented enhanced sampling techniques for reaction path exploration.
  • Applied the method to model the Volmer step of the hydrogen evolution reaction.

Main Results:

  • The new method allows for realistic enhanced path sampling under constant potentials.
  • Demonstrated the significant impact of NQEs on computed rate constants.
  • Observed that NQEs can alter the rate constant by over an order of magnitude.

Conclusions:

  • Nuclear quantum effects play an essential role in electrocatalytic reaction rates.
  • The developed computational method provides a powerful tool for studying complex electrochemical processes.
  • Accurate modeling of NQEs is crucial for understanding and designing efficient electrocatalysts.