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

You might also read

Related Articles

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

Sort by
Same author

Perspective on a challenge: Predicting the photochemistry of cyclobutanone.

The Journal of chemical physics·2026
Same author

The Mechanism of Visible-Light Photochemical Rearrangements of Conjugated Amide Enolates.

Chemistry (Weinheim an der Bergstrasse, Germany)·2026
Same author

First-Principles Analysis of Protonation-Induced Electronic Effects in Tetrakis(<i>p</i>-aminophenyl)porphyrin (TAPP).

The journal of physical chemistry. A·2026
Same author

Probing the Ultrafast Photodynamics of Dihydroazulene with In Silico Time-Resolved Photoelectron Spectroscopy and Ultrafast Electron Diffraction.

The journal of physical chemistry. A·2026
Same author

A pictorial (and hopefully pedagogical) discussion on the Born-Oppenheimer approximation.

Foundations of chemistry·2026
Same author

Complete Active Space Self-Consistent Field with GPU-Accelerated Density Fitting.

Journal of chemical theory and computation·2026

Related Experiment Video

Updated: Mar 10, 2026

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
05:51

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

Published on: July 19, 2019

6.7K

Ab Initio Multiple Spawning Photochemical Dynamics of DMABN Using GPUs.

Basile F E Curchod1,2, Aaron Sisto1,2, Todd J Martínez1,2

  • 1Department of Chemistry and the PULSE Institute, Stanford University , Stanford, California 94305, United States.

The Journal of Physical Chemistry. A
|December 16, 2016
PubMed
Summary

Ultrafast decay dynamics of 4-(N,N-dimethylamino)benzonitrile (DMABN) were simulated. Nonadiabatic population transfer from S2 to S1 occurs rapidly, with dimethylamino group torsion becoming significant only after reaching the S1 state.

More Related Videos

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
06:37

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

5.2K
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

13.4K

Related Experiment Videos

Last Updated: Mar 10, 2026

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
05:51

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

Published on: July 19, 2019

6.7K
Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
06:37

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

5.2K
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

13.4K

Area of Science:

  • Photochemistry
  • Quantum Chemistry
  • Molecular Dynamics

Background:

  • Understanding ultrafast excited-state dynamics is crucial for controlling photochemical reactions.
  • 4-(N,N-dimethylamino)benzonitrile (DMABN) is a model system for studying nonadiabatic processes.
  • Previous studies suggest a role for dimethylamino group torsion in DMABN's decay pathways.

Purpose of the Study:

  • To elucidate the initial ultrafast decay dynamics of DMABN after photoexcitation.
  • To investigate the role of dimethylamino group torsion in nonadiabatic transitions.
  • To validate GPU-accelerated linear-response time-dependent density functional theory (LR-TDDFT) for studying excited-state dynamics.

Main Methods:

  • Ab initio multiple spawning (AIMS) method.
  • GPU-accelerated linear-response time-dependent density functional theory (LR-TDDFT).
  • Simulation of excited-state dynamics for the first ~200 femtoseconds.

Main Results:

  • Nearly complete nonadiabatic population transfer from the S2 to the S1 state occurs within 50 femtoseconds.
  • Significant torsion of the dimethylamino group is observed only after the wavepacket reaches the S1 state.
  • The study validates the accuracy of the LR-TDDFT method for this system.

Conclusions:

  • Dimethylamino group torsion is not a prerequisite for nonadiabatic transitions in DMABN.
  • Torsional motion becomes relevant on the S1 excited state.
  • The findings provide detailed insights into the ultrafast photochemistry of DMABN.