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VeloxChem Quantum-Classical Interoperability for Modeling of Complex Molecular Systems
KTH, Skolan för kemi, bioteknologi och hälsa (CBH), Kemi, Teoretisk kemi och biologi. KTH, Skolan för elektroteknik och datavetenskap (EECS), Centra, Parallelldatorcentrum, 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, Skolan för kemi, bioteknologi och hälsa (CBH), Kemi, Teoretisk kemi och biologi.ORCID-id: 0000-0003-1588-338X
KTH, Skolan för elektroteknik och datavetenskap (EECS), Centra, Parallelldatorcentrum, PDC. KTH, Skolan för kemi, bioteknologi och hälsa (CBH), Kemi, Teoretisk kemi och biologi.ORCID-id: 0000-0001-6508-8355
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2025 (engelsk)Inngår i: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 129, nr 32, s. 7575-7587Artikkel i tidsskrift (Fagfellevurdert) 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.

sted, utgiver, år, opplag, sider
American Chemical Society (ACS) , 2025. Vol. 129, nr 32, s. 7575-7587
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Identifikatorer
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
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QC 20250917

Tilgjengelig fra: 2025-09-17 Laget: 2025-09-17 Sist oppdatert: 2025-09-17bibliografisk kontrollert

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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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