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  • VeloxChem Quantum-Classical In...

Result: VeloxChem Quantum-Classical Interoperability for Modeling of Complex Molecular Systems

Title:
VeloxChem Quantum-Classical Interoperability for Modeling of Complex Molecular Systems
Authors:
de Gracia Triviño, Juan Angel, Brumboiu, Iulia Emilia, Carrasco Busturia, David, Li, Xin, Li, Chenxi, Linares, Mathieu, Lindfeld, Valentin, Rhee, Young Min, Rune, Julia, van Hoorn, Bastiaan, Norman, Patrick, Ahlquist, Mårten S. G.
Publisher Information:
KTH, Teoretisk kemi och biologi KTH, Parallelldatorcentrum, PDC Faculty of Physics, Astronomy and Informatics, Nicolaus Copernicus University in Toruń, 87-100 Toruń, Poland Department of Chemistry, Korea Advanced Institute of Science and Technology (KAIST), Daejeon 34141, Korea American Chemical Society (ACS) 2025
Document Type:
Electronic Resource Electronic Resource
Index Terms:
Theoretical Chemistry, Teoretisk kemi, Article in journal, info:eu-repo/semantics/article, text
DOI:
10.1021.acs.jpca.5c03187
URL:
http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-369943
Availability:
Open access content. Open access content
info:eu-repo/semantics/restrictedAccess
Note:
English
Other Numbers:
UPE oai:DiVA.org:kth-369943
0000-0002-7563-8944
0000-0003-1671-8298
0000-0003-1588-338X
0000-0001-6508-8355
0000-0002-9720-5429
0000-0002-2392-3962
0009-0003-3365-2769
0000-0002-1191-4954
0000-0002-1553-4027
doi:10.1021/acs.jpca.5c03187
PMID 40754762
ISI:001543678500001
Scopus 2-s2.0-105013572032
1541953229
Contributing Source:
UPPSALA UNIV LIBR
From OAIster®, provided by the OCLC Cooperative.
Accession Number:
edsoai.on1541953229
Database:
OAIster

Further information

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.
QC 20250917