Evidence map›Paper›PMID 40754762›Full record

ArticleThe journal of physical chemistry. A2025

VeloxChem Quantum-Classical Interoperability for Modeling of Complex Molecular Systems.

Juan Angel de Gracia Triviño, Iulia Emilia Brumboiu, David Carrasco-Busturia, Xin Li, Chenxi Li, Mathieu Linares, Valentin Lindfeld, Young Min Rhee, Julia Rune, Bastiaan van Hoorn and 2 more

Abstract read
PubMed Full text at PMC Publisher
In one paragraph

Article in The journal of physical chemistry. A, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.

0numbers the graph read from it
0cells of the map it votes in
2citing 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

2 citing papers in PubMed.

  1. Article
  2. 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

12 authors.

Juan Angel de Gracia TriviñoPDC Center for High Performance Computing, School of Electrical Engineering and Computer Science, KTH Royal Institute of Technology, SE-100 44 Stockholm, Sweden.ORCID 0000-0002-7563-8944
Iulia Emilia BrumboiuFaculty of Physics, Astronomy and Informatics, Nicolaus Copernicus University in Toruń, 87-100 Toruń, Poland.ORCID 0000-0003-1671-8298
David Carrasco-BusturiaDivision of Theoretical Chemistry and Biology, School of Engineering Sciences in Chemistry, Biotechnology and Health, KTH Royal Institute of Technology, SE-100 44 Stockholm, Sweden.ORCID 0000-0003-1588-338X
Xin LiPDC Center for High Performance Computing, School of Electrical Engineering and Computer Science, KTH Royal Institute of Technology, SE-100 44 Stockholm, Sweden.
Chenxi LiDivision of Theoretical Chemistry and Biology, School of Engineering Sciences in Chemistry, Biotechnology and Health, KTH Royal Institute of Technology, SE-100 44 Stockholm, Sweden.
Mathieu LinaresPDC Center for High Performance Computing, School of Electrical Engineering and Computer Science, KTH Royal Institute of Technology, SE-100 44 Stockholm, Sweden.
Valentin LindfeldDivision of Theoretical Chemistry and Biology, School of Engineering Sciences in Chemistry, Biotechnology and Health, KTH Royal Institute of Technology, SE-100 44 Stockholm, Sweden.
Young Min RheeDepartment of Chemistry, Korea Advanced Institute of Science and Technology (KAIST), Daejeon 34141, Korea.ORCID 0000-0002-2392-3962
Julia RuneDivision of Theoretical Chemistry and Biology, School of Engineering Sciences in Chemistry, Biotechnology and Health, KTH Royal Institute of Technology, SE-100 44 Stockholm, Sweden.
Bastiaan van HoornDivision of Theoretical Chemistry and Biology, School of Engineering Sciences in Chemistry, Biotechnology and Health, KTH Royal Institute of Technology, SE-100 44 Stockholm, Sweden.
Patrick NormanDivision of Theoretical Chemistry and Biology, School of Engineering Sciences in Chemistry, Biotechnology and Health, KTH Royal Institute of Technology, SE-100 44 Stockholm, Sweden.ORCID 0000-0002-1191-4954
Mårten S G AhlquistDivision of Theoretical Chemistry and Biology, School of Engineering Sciences in Chemistry, Biotechnology and Health, KTH Royal Institute of Technology, SE-100 44 Stockholm, Sweden.ORCID 0000-0002-1553-4027

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

Being a program written primarily in Python that strictly adheres to modern object-oriented software engineering and parallel programming practices, VeloxChem is shown to be suitable for the development of (semi)automatized workflows that extend its scope from first-principles quantum chemical purism to hybrid quantum-classical interoperability and some degree of semiempiricism. Methods are presented for building complex systems such as metal-organic frameworks, constructing molecular mechanics and interpolation mechanics force fields, conformer searches, system solvation, determining free energies of solvation, and determining free energy profiles of reaction pathways using the empirical valence bond method. The implementations are made intuitive with opportunities for interactive plotting and 3D molecular structure illustrations through the use of Jupyter notebooks.

Identifiers

PMID40754762
PMCPMC12359120

What OpenQuestion holds

Textmetadata
LicenceCC BY
Read underepoch 390

Registered trials

None linked

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.