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 Experiment Videos

Efficient transition path sampling for systems with multiple reaction pathways.

L Y Chen1, P L Nash, N J M Horing

  • 1Department of Physics, University of Texas at San Antonio, San Antonio, Texas 78249-0697, USA. liao.chen@utsa.edu

The Journal of Chemical Physics
|September 17, 2005
PubMed
Summary
This summary is machine-generated.

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

[Advances in the clinical application of folded flaps for maxillofacial defect reconstruction].

Zhonghua kou qiang yi xue za zhi = Zhonghua kouqiang yixue zazhi = Chinese journal of stomatology·2026
Same author

EphrinB2 Regulates DPSC Pericyte-like Functions via the Focal Adhesion Pathway.

Journal of dental research·2026
Same author

[Survival analysis in hepatitis C cases aged ≥18 years in Yuxi City from 2005 to 2023].

Zhonghua yu fang yi xue za zhi [Chinese journal of preventive medicine]·2025
Same author

[The prevention and treatment of epidemic diseases in <i>Weisheng Bao</i>].

Zhonghua yi shi za zhi (Beijing, China : 1980)·2025
Same author

[The development of the characteristics of modern Chinese medical ethics].

Zhonghua yi shi za zhi (Beijing, China : 1980)·2025
Same author

[Value of high-risk HPV viral load in cervical cancer screening and triage: a real world retrospective study based on cervical cancer screening program in Quanzhou, China].

Zhonghua fu chan ke za zhi·2025
Same journal

Anharmonic phonons via quantum thermal bath simulations.

The Journal of chemical physics·2026
Same journal

Quantum simulation of alignment dependent differential cross sections in co-propagating molecular beams at cold collision energies.

The Journal of chemical physics·2026
Same journal

Non-additive ion effects on the coil-globule equilibrium of a generic polymer in aqueous salt solutions.

The Journal of chemical physics·2026
Same journal

Insights into the unexpected small reduction of the temperature of maximum density of water by lithium chloride addition.

The Journal of chemical physics·2026
Same journal

Optical frequency comb double-resonance spectroscopy of the 9030-9175 cm-1 states of ethylene.

The Journal of chemical physics·2026
Same journal

Time reversal breaking of colloidal particles in cells.

The Journal of chemical physics·2026
See all related articles

A new algorithm aids in calculating reaction rates by sampling transition paths. It reveals that global potential energy surface geometry, not just local factors, is crucial for complex systems.

Area of Science:

  • Chemical kinetics
  • Computational chemistry

Background:

  • Calculating reaction rates is essential in chemical dynamics.
  • Accurate transition path sampling is computationally challenging.

Purpose of the Study:

  • To develop a novel algorithm for sampling transition paths and computing reaction rates.
  • To investigate the validity of approximations in complex reaction systems.

Main Methods:

  • Developed a new algorithm for transition path sampling.
  • Applied the algorithm to a two-dimensional system with distinct reaction pathways.
  • Computed transition rates and path ratios across a range of temperatures.

Main Results:

  • The harmonic approximation for fluctuations is insufficient, even at low temperatures.

Related Experiment Videos

  • Entropy contributions depend on the global potential energy surface geometry.
  • A roundabout pathway with a lower barrier was found to be significant.

    • Conclusions:

    • The new algorithm provides a robust method for studying complex reaction dynamics.
    • Global potential energy surface features are critical for accurate rate calculations.
    • The algorithm's applicability is expected to extend to higher-dimensional systems.