Evidence map›Paper›PMID 41434593›Full record

ArticleJournal of chemical theory and computation2026

Efficient Calculation of Electrostatic Energies for Large-Scale Nonadiabatic Molecular Dynamics in a Site Basis.

Samuele Giannini, Ljiljana Stojanovic, Matthew Ellis, Guido Falk von Rudorff, Jochen Blumberger

Abstract read
PubMed Full text at PMC Publisher
In one paragraph

Article in Journal of chemical theory and computation, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

0numbers the graph read from it
0cells of the map it votes in
1citing 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

1 citing paper in PubMed.

  1. 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

5 authors.

Samuele GianniniDepartment of Chemistry and Industrial Chemistry, University of Pisa, Via Giuseppe Moruzzi, 56124 Pisa, Italy.ORCID 0000-0002-1094-3921
Ljiljana StojanovicDepartment of Physics and Astronomy and Thomas Young Centre, University College London, London WC1E 6BT, U.K.
Matthew EllisDepartment of Physics and Astronomy and Thomas Young Centre, University College London, London WC1E 6BT, U.K.
Guido Falk von RudorffDepartment of Physics and Astronomy and Thomas Young Centre, University College London, London WC1E 6BT, U.K.
Jochen BlumbergerDepartment of Physics and Astronomy and Thomas Young Centre, University College London, London WC1E 6BT, U.K.ORCID 0000-0002-1546-6765

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

Nonadiabatic molecular dynamics simulation of charge and exciton transport in molecular materials and biological systems are often carried out in a (quasi-)diabatic or site basis. Such simulations require the calculation of the electrostatic site energy of all possible charge or excited states of the system at each molecular dynamics step, which quickly becomes computationally prohibitive when Ewald summation is used. By combining the damped shifted force real space electrostatic summation method with a suitable addition-subtraction scheme, we show that the calculation of electrostatic energy and forces for

Identifiers

PMID41434593
PMCPMC12805572

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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.