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21 to 30 of 13,103 Results
Supporting Data for: Cavity-free continuum solvation: implementation and parametrization in a multiwavelet framework
Mar 1, 2023 - UiT The Arctic University of Norway
Gerez Sazo, Gabriel Adolfo; Di Remigio Eikås, Roberto; Frediani, Luca, 2022, "Supporting Data for: Cavity-free continuum solvation: implementation and parametrization in a multiwavelet framework", https://doi.org/10.18710/TFSWLC, DataverseNO, V2
Supplementary material to an article submitted for review, about the PCM implementation in the MRChem software (https://github.com/MRChemSoft/mrchem), entitled "Cavity-free continuum solvation: implementation and parametrization in a multiwavelet framework" (2022-11-03). We present a multiwavelet-based implementation of a quantum/classical polariz-...
00_README.md
Mar 1, 2023 - Supporting Data for: Cavity-free continuum solvation: implementation and parametrization in a multiwavelet framework
Markdown Text - 14.6 KB - MD5: 7b580a9b017eb6a9e79d73f6ff3fb09b
04_zipdata_overview_convergence.txt
Mar 1, 2023 - Supporting Data for: Cavity-free continuum solvation: implementation and parametrization in a multiwavelet framework
Plain Text - 462 B - MD5: 080eed02cc862df8c08c4c4bb4bdb62a
05_zipdata_overview_overhead.txt
Mar 1, 2023 - Supporting Data for: Cavity-free continuum solvation: implementation and parametrization in a multiwavelet framework
Plain Text - 779 B - MD5: 0087111e013a4f5603ce46b77e264fc8
convergence_data.zip
Mar 1, 2023 - Supporting Data for: Cavity-free continuum solvation: implementation and parametrization in a multiwavelet framework
ZIP Archive - 135.6 KB - MD5: ea813af1662f52d935013696d708dba5
datacuration.ipynb
Mar 1, 2023 - Supporting Data for: Cavity-free continuum solvation: implementation and parametrization in a multiwavelet framework
Jupyter Notebook - 4.2 MB - MD5: 48084d934d740ba9f3beb79b17d39189
gaussianjobs.zip
Mar 1, 2023 - Supporting Data for: Cavity-free continuum solvation: implementation and parametrization in a multiwavelet framework
ZIP Archive - 39.0 MB - MD5: 994b397ff5c8236dfb4b88a00746603e
large_mrchemjobs.zip
Mar 1, 2023 - Supporting Data for: Cavity-free continuum solvation: implementation and parametrization in a multiwavelet framework
ZIP Archive - 84.6 MB - MD5: 60ff7a916a4f044d1f7b90d2ef6bb179
overhead_data.zip
Mar 1, 2023 - Supporting Data for: Cavity-free continuum solvation: implementation and parametrization in a multiwavelet framework
ZIP Archive - 270.6 KB - MD5: 5143226af46c3b724bf15e41b69114d3
small_mrchemjobs.zip
Mar 1, 2023 - Supporting Data for: Cavity-free continuum solvation: implementation and parametrization in a multiwavelet framework
ZIP Archive - 4.7 MB - MD5: 31428b043bccadf4fa2fee06f9d41dde
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