---
res:
  bibo_abstract:
  - <jats:p>Stimulated by the renewed interest and recent developments in semiempirical
    quantum chemical (SQC) methods for noncovalent interactions, we examine the properties
    of liquid water under ambient conditions by means of molecular dynamics (MD) simulations,
    both with the conventional neglect of diatomic differential overlap-type methods,
    e.g., AM1 and PM6, and with DFTB-type (density-functional tight-binding) methods,
    e.g., DFTB2 and GFN-xTB (Geometry-Frequency-Noncovalent eXtended Tight-Binding).
    Besides the original parameter sets, some specifically reparameterized SQC methods
    (denoted as AM1-W, PM6-fm, and DFTB2-iBi) targeting various smaller water systems
    ranging from molecular clusters to bulk are considered as well. The quality of
    these different SQC methods for describing liquid water properties under ambient
    conditions is assessed by comparison with well-established experimental data and
    also with BLYP-D3 density functional theory-based ab initio MD simulations. Our
    analyses reveal that static and dynamic properties of bulk water are poorly described
    by all considered SQC methods with the original parameters, regardless of the
    underlying theoretical models, with most of the methods suffering from too weak
    hydrogen bonds and hence predicting a far too fluid water with highly distorted
    hydrogen bond kinetics. Meanwhile, the reparameterized force-matched PM6-fm method
    is shown to be able to quantitatively reproduce the static and dynamic features
    of liquid water and thus can be used as a computationally efficient alternative
    to electronic structure-based MD simulations for liquid water that requires extended
    length and time scales. DFTB2-iBi predicts a slightly overstructured water with
    reduced fluidity, whereas AM1-W gives an amorphous ice-like structure for water
    under ambient conditions.</jats:p>@eng
  bibo_authorlist:
  - foaf_Person:
      foaf_givenName: Xin
      foaf_name: Wu, Xin
      foaf_surname: Wu
      foaf_workInfoHomepage: http://www.librecat.org/personId=77439
  - foaf_Person:
      foaf_givenName: Hossam
      foaf_name: Elgabarty, Hossam
      foaf_surname: Elgabarty
      foaf_workInfoHomepage: http://www.librecat.org/personId=60250
    orcid: 0000-0002-4945-1481
  - foaf_Person:
      foaf_givenName: Vahideh
      foaf_name: Alizadeh, Vahideh
      foaf_surname: Alizadeh
  - foaf_Person:
      foaf_givenName: Andrés
      foaf_name: Henao, Andrés
      foaf_surname: Henao
  - foaf_Person:
      foaf_givenName: Frederik
      foaf_name: Zysk, Frederik
      foaf_surname: Zysk
  - foaf_Person:
      foaf_givenName: Christian
      foaf_name: Plessl, Christian
      foaf_surname: Plessl
      foaf_workInfoHomepage: http://www.librecat.org/personId=16153
    orcid: 0000-0001-5728-9982
  - foaf_Person:
      foaf_givenName: Sebastian
      foaf_name: Ehlert, Sebastian
      foaf_surname: Ehlert
  - foaf_Person:
      foaf_givenName: Jürg
      foaf_name: Hutter, Jürg
      foaf_surname: Hutter
  - foaf_Person:
      foaf_givenName: Thomas D.
      foaf_name: Kühne, Thomas D.
      foaf_surname: Kühne
  bibo_doi: 10.1063/5.0343753
  bibo_issue: '3'
  bibo_volume: 165
  dct_date: 2026^xs_gYear
  dct_isPartOf:
  - http://id.crossref.org/issn/0021-9606
  - http://id.crossref.org/issn/1089-7690
  dct_language: eng
  dct_publisher: AIP Publishing@
  dct_title: Benchmarking semiempirical quantum chemical methods on liquid water@
...