Insights from the Absorption Coefficient for the Development of Polarizable (Multipole) Force Fields.

Marion Sappl, András Szabadi, Philipp Honegger, Franziska König, Othmar Steinhauser, Christian Schröder

Abstract read

In one paragraph

Article in Molecules (Basel, Switzerland), 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

0numbers the graph read from it

0cells of the map it votes in

0citing 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

0 citing papers in PubMed.

No citing paper in PubMed yet.

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

6 authors.

Marion SapplDepartment of Computational Biological Chemistry, Faculty of Chemistry, University of Vienna, Währingerstr. 17, 1090 Vienna, Austria.ORCID 0009-0002-6547-0612

András SzabadiDepartment of Computational Biological Chemistry, Faculty of Chemistry, University of Vienna, Währingerstr. 17, 1090 Vienna, Austria.ORCID 0000-0002-6745-3181

Philipp HoneggerDepartment of Systems Biology, Harvard Medical School, Warren Alpert Building, 200 Longwood Ave, Boston, MA 02115, USA.ORCID 0000-0001-8225-671X

Franziska KönigDepartment of Computational Biological Chemistry, Faculty of Chemistry, University of Vienna, Währingerstr. 17, 1090 Vienna, Austria.

Othmar SteinhauserDepartment of Computational Biological Chemistry, Faculty of Chemistry, University of Vienna, Währingerstr. 17, 1090 Vienna, Austria.ORCID 0000-0003-0839-6460

Christian SchröderDepartment of Computational Biological Chemistry, Faculty of Chemistry, University of Vienna, Währingerstr. 17, 1090 Vienna, Austria.ORCID 0000-0002-2167-5096

Funding

OeAD WTZ MK 06/2024

6 · The paper itself

Abstract

We present a detailed examination of the absorption coefficients in the THz region for different water models using different types of potentials: the non-polarizable SPC/E, the Drude-polarizable SWM4-NDP and OPC3-pol, IPOL-0.13 and the multipole AMOEBA14 water. The primary focus is on understanding the interplay between permanent and induced dipole moments and their influence on the THz spectrum. Although the induced dipoles strongly contribute to the peak at 200 cm

Indexed as

computational spectroscopyinduced dipolesterahertz spectroscopywater

Identifiers

PMID40733210

DOI10.3390/molecules30142941

PMCPMC12300768

What OpenQuestion holds

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LicenceCC BY

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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.