Evidence map›Paper›PMID 35083549›Full record

ReviewTopics in current chemistry (Cham)2022

Coupled- and Independent-Trajectory Approaches Based on the Exact Factorization Using the PyUNIxMD Package.

Tae In Kim, Jong-Kwon Ha, Seung Kyu Min

Abstract readReview
PubMed Publisher
In one paragraph

Review in Topics in current chemistry (Cham), 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.

0numbers the graph read from it
0cells of the map it votes in
6citing papers in PubMed
–field-weighted citation impact
1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

The trial behind it

Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

6 citing papers in PubMed.

  1. Article
  2. Article
  3. Perspective on Many-Body Methods for Molecular Polaritonic Systems.Journal of chemical theory and computation · 2025
    Review
  4. Review
  5. Article
  6. Article
4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

3 authors.

Tae In KimDepartment of Chemistry, Ulsan National Institute of Science and Technology (UNIST), 50 UNIST-gil, Ulju-gun, Ulsan, 44919, South Korea.
Jong-Kwon HaDepartment of Chemistry, Ulsan National Institute of Science and Technology (UNIST), 50 UNIST-gil, Ulju-gun, Ulsan, 44919, South Korea.
Seung Kyu MinDepartment of Chemistry, Ulsan National Institute of Science and Technology (UNIST), 50 UNIST-gil, Ulju-gun, Ulsan, 44919, South Korea. skmin@unist.ac.kr.ORCID http://orcid.org/0000-0001-5636-3407

Funding

National Research Foundation of Korea NRF-2019R1A2C1007744National Research Foundation of Korea NRF-2019R1A4A1027934
6 · The paper itself

Abstract

We present mixed quantum-classical approaches based on the exact factorization framework. The electron-nuclear correlation term in the exact factorization enables us to deal with quantum coherences by accounting for electronic and nuclear nonadiabatic couplings effectively within classical nuclei approximation. We compare coupled- and independent-trajectory approximations with each other to understand algorithms in description of the bifurcation of nuclear wave packets and the correct spatial distribution of electronic wave functions along with nuclear trajectories. Finally, we show numerical results for comparisons of coupled- and independent-trajectory approaches for the photoisomerization of a protonated Schiff base from excited state molecular dynamics (ESMD) simulations with the recently developed Python-based ESMD code, namely, the PyUNIxMD program.

Indexed as

Molecular Dynamics SimulationQuantum TheoryAlgorithmsElectronsChemistry softwareExact factorizationExcited state molecular dynamics

Identifiers

PMID35083549

What OpenQuestion holds

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Registered trials

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.