Search research articles

ABOUT JoVE

Overview Leadership Blog JoVE Help Center

AUTHORS

Publishing Process Editorial Board Scope & Policies Peer Review FAQ Submit

LIBRARIANS

Testimonials Subscriptions Access Resources Library Advisory Board FAQ

RESEARCH

JoVE Journal Methods Collections JoVE Encyclopedia of Experiments Archive

EDUCATION

JoVE Core JoVE Business JoVE Science Education JoVE Lab Manual Faculty Resource Center Faculty Site

Terms & Conditions of Use

Related Concept Videos

NMR Spectrometers: Radiofrequency Pulses and Pulse Sequences

NMR Spectrometers: Radiofrequency Pulses and Pulse Sequences

A pulse is a short burst of radio waves distributed over a range of frequencies that simultaneously excites all the nuclei in the sample. Upon passing a radio frequency pulse along the x-axis, the nuclei absorb energy corresponding to their Larmor frequencies and achieve resonance. This shifts the net magnetization vector from the z-axis toward the transverse plane. This angle of rotation of the magnetization vector, or the flip angle, is proportional to the duration and intensity of the pulse.

Double Resonance Techniques: Overview

Double Resonance Techniques: Overview

Double resonance techniques in Nuclear Magnetic Resonance (NMR) spectroscopy involve the simultaneous application of two different frequencies or radiofrequency pulses to manipulate and observe two distinct nuclear spins. One important application of double resonance is spin decoupling, which selectively suppresses coupling with one type of nucleus while observing the NMR signal from another nucleus, simplifying the spectrum and enhancing resolution.
Spin decoupling is usually achieved by...

Propagation of Action Potentials

Propagation of Action Potentials

The propagation of an action potential refers to the process by which a nerve impulse, or "action potential," travels along a neuron.
Neurons (nerve cells) have a resting membrane potential, with a slightly negative charge inside compared to outside. This is maintained by ion channels, such as sodium (Na+) and potassium (K+) channels, which control the flow of ions. When a stimulus, like a touch or a signal from another neuron, triggers the neuron, sodium channels open, allowing sodium ions to...

Fermi Level Dynamics

Fermi Level Dynamics

The vacuum level denotes the energy threshold required for an electron to escape from a material surface. It is usually positioned above the conduction band of a semiconductor and acts as a benchmark for comparing electron energies within various materials.
Electron affinity in semiconductors refers to the energy gap between the minimum of its conduction band and the vacuum level and it is a critical parameter in determining how easily a semiconductor can accept additional electrons.
The work...

Fast Reactions

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...

You might also read

Related Articles

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

Sort by

Same author

Robustness and reliability of different CASPT2 flavors for nonadiabatic molecular dynamics.

The Journal of chemical physics·2026

Same author

Discovery of tunable and soluble organic emitters for solid-state lasers with a self-driving laboratory.

Nature communications·2026

Same author

Mol2Raman: a graph neural network model for predicting Raman spectra from SMILES representations.

Digital discovery·2025

Same author

Benchmarking Density Functional Approximations in Nonadiabatic Dynamics: <i>Trans</i>-<i>Cis</i> Isomerization in Retinal Model.

Journal of chemical theory and computation·2025

Same author

Solvent Effects on Nonadiabatic Dynamics: Ab Initio Multiple Spawning Propagated on CASPT2/xTB Potentials.

Journal of chemical theory and computation·2025

Same author

Ab Initio Multiple Spawning Nonadiabatic Dynamics with Different CASPT2 Flavors: A Fully Open-Source PySpawn/OpenMolcas Interface.

Journal of chemical theory and computation·2024

Search research articles

Related Experiment Video

Updated: May 6, 2026

Pure Shift Nuclear Magnetic Resonance: a New Tool for Plant Metabolomics

Pure Shift Nuclear Magnetic Resonance: a New Tool for Plant Metabolomics

Published on: July 31, 2021

PULSE-PySpawn: Time-Resolved Transient Absorption Simulation through Ab Initio Multiple Spawning Dynamics with

Carlo Albani¹, Davide Avagliano¹

¹Chimie ParisTech, PSL University, CNRS, Institute of Chemistry for Life and Health Sciences (iCLeHS, UMR 8060), 75005 Paris, France.

The Journal of Physical Chemistry Letters

|March 4, 2026

Summary

This summary is machine-generated.

This study introduces a new computational workflow for modeling time-resolved transient absorption spectra using ab initio multiple spawning. The method accurately simulates pump-probe experiments, enabling detailed analysis of molecular dynamics.

More Related Videos

Author Spotlight: Exploring Light-Driven Chemical Reactions and Energy-Harnessing Devices in Photochemical Research

Author Spotlight: Exploring Light-Driven Chemical Reactions and Energy-Harnessing Devices in Photochemical Research

Published on: February 16, 2024

Author Spotlight: Exploring Intrinsically Disordered Protein Dynamics Through NMR Relaxation Experiments

Author Spotlight: Exploring Intrinsically Disordered Protein Dynamics Through NMR Relaxation Experiments

Published on: November 1, 2024

Related Experiment Videos

Last Updated: May 6, 2026

Pure Shift Nuclear Magnetic Resonance: a New Tool for Plant Metabolomics

Pure Shift Nuclear Magnetic Resonance: a New Tool for Plant Metabolomics

Published on: July 31, 2021

Author Spotlight: Exploring Light-Driven Chemical Reactions and Energy-Harnessing Devices in Photochemical Research

Author Spotlight: Exploring Light-Driven Chemical Reactions and Energy-Harnessing Devices in Photochemical Research

Published on: February 16, 2024

Author Spotlight: Exploring Intrinsically Disordered Protein Dynamics Through NMR Relaxation Experiments

Author Spotlight: Exploring Intrinsically Disordered Protein Dynamics Through NMR Relaxation Experiments

Published on: November 1, 2024

Area of Science:

Computational Chemistry
Spectroscopy
Quantum Dynamics

Background:

Time-resolved transient absorption spectroscopy is crucial for understanding ultrafast molecular processes.
Accurate modeling requires capturing non-adiabatic dynamics and laser-matter interactions.

Purpose of the Study:

To develop a novel computational workflow for simulating time-resolved transient absorption spectra.
To integrate laser field effects and pump-probe sequences into dynamics simulations.
To enable reconstruction of spectroscopic signals from theoretical trajectories.

Main Methods:

Propagating non-adiabatic dynamics using ab initio multiple spawning.
Explicitly including laser fields in the molecular Hamiltonian.
Developing a flexible workflow for varied probe energies and time delays.
Integrating the workflow into the open-source PySpawn software.

Main Results:

The workflow successfully models the effects of pump and probe pulses on molecular systems.
Spectroscopic signals can be reconstructed from a single set of simulated trajectories.
The method was validated by simulating the transient absorption spectrum of azomethane.

Conclusions:

The developed workflow provides a powerful tool for interpreting time-resolved spectroscopic experiments.
This method enhances the simulation of non-adiabatic dynamics under realistic experimental conditions.
The integration with PySpawn increases accessibility and usability for researchers.