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VeloxChem Quantum-Classical Interoperability for Modeling of Complex Molecular Systems
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Theoretical Chemistry and Biology. KTH, School of Electrical Engineering and Computer Science (EECS), Centres, Centre for High Performance Computing, PDC.ORCID iD: 0000-0002-7563-8944
Faculty of Physics, Astronomy and Informatics, Nicolaus Copernicus University in Toruń, 87-100 Toruń, Poland.ORCID iD: 0000-0003-1671-8298
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Theoretical Chemistry and Biology.ORCID iD: 0000-0003-1588-338X
KTH, School of Electrical Engineering and Computer Science (EECS), Centres, Centre for High Performance Computing, PDC. KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Theoretical Chemistry and Biology.ORCID iD: 0000-0001-6508-8355
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2025 (English)In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 129, no 32, p. 7575-7587Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
American Chemical Society (ACS) , 2025. Vol. 129, no 32, p. 7575-7587
National Category
Theoretical Chemistry
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URN: urn:nbn:se:kth:diva-369943DOI: 10.1021/acs.jpca.5c03187ISI: 001543678500001PubMedID: 40754762Scopus ID: 2-s2.0-105013572032OAI: oai:DiVA.org:kth-369943DiVA, id: diva2:1998753
Note

QC 20250917

Available from: 2025-09-17 Created: 2025-09-17 Last updated: 2025-09-17Bibliographically approved

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de Gracia Triviño, Juan AngelCarrasco Busturia, DavidLi, XinLi, ChenxiLinares, MathieuLindfeld, ValentinRune, Juliavan Hoorn, BastiaanNorman, PatrickAhlquist, Mårten S. G.

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de Gracia Triviño, Juan AngelBrumboiu, Iulia EmiliaCarrasco Busturia, DavidLi, XinLi, ChenxiLinares, MathieuLindfeld, ValentinRhee, Young MinRune, Juliavan Hoorn, BastiaanNorman, PatrickAhlquist, Mårten S. G.
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Theoretical Chemistry and BiologyCentre for High Performance Computing, PDC
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Journal of Physical Chemistry A
Theoretical Chemistry

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