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| 001 | 1037661 | ||
| 005 | 20250203103238.0 | ||
| 024 | 7 | _ | |a 10.21105/joss.06864 |2 doi |
| 024 | 7 | _ | |a 10.34734/FZJ-2025-00826 |2 datacite_doi |
| 037 | _ | _ | |a FZJ-2025-00826 |
| 082 | _ | _ | |a 004 |
| 100 | 1 | _ | |a Baumeier, Björn |0 0000-0002-6077-0467 |b 0 |e Corresponding author |
| 245 | _ | _ | |a VOTCA: multiscale frameworks for quantum and classical simulations in soft matter |
| 260 | _ | _ | |c 2024 |
| 336 | 7 | _ | |a article |2 DRIVER |
| 336 | 7 | _ | |a Output Types/Journal article |2 DataCite |
| 336 | 7 | _ | |a Journal Article |b journal |m journal |0 PUB:(DE-HGF)16 |s 1737452147_23858 |2 PUB:(DE-HGF) |
| 336 | 7 | _ | |a ARTICLE |2 BibTeX |
| 336 | 7 | _ | |a JOURNAL_ARTICLE |2 ORCID |
| 336 | 7 | _ | |a Journal Article |0 0 |2 EndNote |
| 520 | _ | _ | |a Many physical phenomena in liquids and soft matter are multiscale by nature and can involveprocesses with quantum and classical degrees of freedom occurring over a vast range of length-and timescales. Examples range from structure formation processes of complex polymers oreven polymer blends (Svaneborg & Everaers, 2023) on the classical side to charge and energytransport and conversion processes (Lee et al., 2019) involving explicit electronic and, therefore,quantum information.The Versatile Object-oriented Toolkit for Coarse-graining Applications (VOTCA) providesmultiscale frameworks built on a comprehensive set of methods for the development ofclassical coarse-grained potentials (VOTCA-CSG) as well as state-of-the art excited stateelectronic structure methods based on density-functional and many-body Green’s functiontheories, coupled in mixed quantum-classical models and used in kinetic network models(VOTCA-XTP). |
| 536 | _ | _ | |a 5111 - Domain-Specific Simulation & Data Life Cycle Labs (SDLs) and Research Groups (POF4-511) |0 G:(DE-HGF)POF4-5111 |c POF4-511 |f POF IV |x 0 |
| 588 | _ | _ | |a Dataset connected to CrossRef, Journals: juser.fz-juelich.de |
| 700 | 1 | _ | |a Wehner, Jens |0 0000-0003-1203-5000 |b 1 |
| 700 | 1 | _ | |a Renaud, Nicolas |0 0000-0001-9589-2694 |b 2 |
| 700 | 1 | _ | |a Ruiz, Felipe Zapata |0 0000-0001-8286-677X |b 3 |
| 700 | 1 | _ | |a Halver, Rene |0 P:(DE-Juel1)132124 |b 4 |
| 700 | 1 | _ | |a Madhikar, Pranav |0 0000-0003-3658-3685 |b 5 |
| 700 | 1 | _ | |a Gerritsen, Ruben |0 0000-0003-0738-8952 |b 6 |
| 700 | 1 | _ | |a Tirimbo, Gianluca |0 0000-0002-6641-0761 |b 7 |
| 700 | 1 | _ | |a Sijen, Javier |0 P:(DE-HGF)0 |b 8 |
| 700 | 1 | _ | |a Rosenberger, David |0 0000-0001-6620-6499 |b 9 |
| 700 | 1 | _ | |a Brown, Joshua S. |0 0000-0003-1227-6429 |b 10 |
| 700 | 1 | _ | |a Sundaram, Vivek |0 0000-0002-9986-8461 |b 11 |
| 700 | 1 | _ | |a Krajniak, Jakub |0 0000-0001-9372-6975 |b 12 |
| 700 | 1 | _ | |a Bernhardt, Marvin |0 0000-0001-6520-5208 |b 13 |
| 700 | 1 | _ | |a Junghans, Christoph |0 0000-0003-0925-1458 |b 14 |
| 773 | _ | _ | |a 10.21105/joss.06864 |g Vol. 9, no. 99, p. 6864 - |0 PERI:(DE-600)2891760-1 |n 99 |p 6864 |t The journal of open source software |v 9 |y 2024 |x 2475-9066 |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/1037661/files/10.21105.joss.06864.pdf |y OpenAccess |
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| 910 | 1 | _ | |a Forschungszentrum Jülich |0 I:(DE-588b)5008462-8 |k FZJ |b 4 |6 P:(DE-Juel1)132124 |
| 913 | 1 | _ | |a DE-HGF |b Key Technologies |l Engineering Digital Futures – Supercomputing, Data Management and Information Security for Knowledge and Action |1 G:(DE-HGF)POF4-510 |0 G:(DE-HGF)POF4-511 |3 G:(DE-HGF)POF4 |2 G:(DE-HGF)POF4-500 |4 G:(DE-HGF)POF |v Enabling Computational- & Data-Intensive Science and Engineering |9 G:(DE-HGF)POF4-5111 |x 0 |
| 914 | 1 | _ | |y 2024 |
| 915 | _ | _ | |a Creative Commons Attribution CC BY 4.0 |0 LIC:(DE-HGF)CCBY4 |2 HGFVOC |
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