Institute of Applied Analysis and Numerical Simulation

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1 to 10 of 11 Results

Replication Data for: "ddX: Polarizable Continuum Solvation from Small Molecules to Proteins" Feb 26, 2024 Nottoli, Michele; Herbst, Michael F.; Mikhalev, Aleksandr; Jha, Abhinav; Lipparini, Filippo; Stamm, Benjamin, 2024, "Replication Data for: "ddX: Polarizable Continuum Solvation from Small Molecules to Proteins"", https://doi.org/10.18419/darus-4030, DaRUS, V1 Data for reproducibility of the numerical simulations of the research paper "ddX: Polarizable Continuum Solvation from Small Molecules to Proteins".
analysis.tar.gz Feb 26, 2024 - Replication Data for: "ddX: Polarizable Continuum Solvation from Small Molecules to Proteins" Gzip Archive - 640.0 KB - MD5: 5706a7b1fb4e4acf126811e1eab9a083 Jupyter notebooks for generating plots and tables.
codes.tar.gz Feb 26, 2024 - Replication Data for: "ddX: Polarizable Continuum Solvation from Small Molecules to Proteins" Gzip Archive - 405.4 MB - MD5: ef130420d95d4467dd1bb7a664c6186e Copies of ddX and Psi4 used in the simulations.
data.tar.gz Feb 26, 2024 - Replication Data for: "ddX: Polarizable Continuum Solvation from Small Molecules to Proteins" Gzip Archive - 3.7 GB - MD5: 15dcd10cddf9cf3cae39bcf86e4b8ac5 Inputs and outputs of the simulations.
envs.tar.gz Feb 26, 2024 - Replication Data for: "ddX: Polarizable Continuum Solvation from Small Molecules to Proteins" Gzip Archive - 10.0 KB - MD5: a7bf289b1ee1c0bb1034db942cb742e3 Conda environment for Psi4/ddX and Psi4/adcc/ddX calculations.
README.md Feb 26, 2024 - Replication Data for: "ddX: Polarizable Continuum Solvation from Small Molecules to Proteins" Plain Text - 4.5 KB - MD5: 290e7091de1b6163e8007d5a9bf84f9f Data description.
Smartphone-Apps im Mathematikstudium Dec 17, 2020 Göddeke, Dominik; Schirwon, Malte; Borg, Niklas, 2020, "Smartphone-Apps im Mathematikstudium", https://doi.org/10.18419/darus-1147, DaRUS, V1 Bereitstellung einer Sammlung von Android-Apps zum Einsatz in der universitäten Mathematik-Ausbildung, gleichermaßen als Demonstratoren und zum Selbststudium.
Beispiel_Newtonverfahren.m4v Dec 17, 2020 - Smartphone-Apps im Mathematikstudium MPEG-4 Video - 13.7 MB - MD5: 3a4054d8d8a727882673bb824fec3ed6 Example on using the app in pandemic teaching
InnovativeSmartphoneLehre.apk Dec 17, 2020 - Smartphone-Apps im Mathematikstudium application/vnd.android.package-archive - 34.3 MB - MD5: 7a0756902d67ec0202a2e523ee06c753 Android App (in binary APK format) that should run on any recent Android device)
install.txt Dec 17, 2020 - Smartphone-Apps im Mathematikstudium Plain Text - 1.1 KB - MD5: 1f934314e71eafbc0b5412521269c340

Replication Data for: "ddX: Polarizable Continuum Solvation from Small Molecules to Proteins"

Feb 26, 2024

Nottoli, Michele; Herbst, Michael F.; Mikhalev, Aleksandr; Jha, Abhinav; Lipparini, Filippo; Stamm, Benjamin, 2024, "Replication Data for: "ddX: Polarizable Continuum Solvation from Small Molecules to Proteins"", https://doi.org/10.18419/darus-4030, DaRUS, V1

Data for reproducibility of the numerical simulations of the research paper "ddX: Polarizable Continuum Solvation from Small Molecules to Proteins".

analysis.tar.gz

Feb 26, 2024 - Replication Data for: "ddX: Polarizable Continuum Solvation from Small Molecules to Proteins"

Gzip Archive - 640.0 KB -

Jupyter notebooks for generating plots and tables.

codes.tar.gz

Feb 26, 2024 - Replication Data for: "ddX: Polarizable Continuum Solvation from Small Molecules to Proteins"

Gzip Archive - 405.4 MB -

Copies of ddX and Psi4 used in the simulations.

data.tar.gz

Feb 26, 2024 - Replication Data for: "ddX: Polarizable Continuum Solvation from Small Molecules to Proteins"

Gzip Archive - 3.7 GB -

Inputs and outputs of the simulations.

envs.tar.gz

Feb 26, 2024 - Replication Data for: "ddX: Polarizable Continuum Solvation from Small Molecules to Proteins"

Gzip Archive - 10.0 KB -

Conda environment for Psi4/ddX and Psi4/adcc/ddX calculations.

README.md

Feb 26, 2024 - Replication Data for: "ddX: Polarizable Continuum Solvation from Small Molecules to Proteins"

Plain Text - 4.5 KB -

Data description.

Smartphone-Apps im Mathematikstudium

Dec 17, 2020

Göddeke, Dominik; Schirwon, Malte; Borg, Niklas, 2020, "Smartphone-Apps im Mathematikstudium", https://doi.org/10.18419/darus-1147, DaRUS, V1

Bereitstellung einer Sammlung von Android-Apps zum Einsatz in der universitäten Mathematik-Ausbildung, gleichermaßen als Demonstratoren und zum Selbststudium.

Beispiel_Newtonverfahren.m4v

Dec 17, 2020 - Smartphone-Apps im Mathematikstudium

MPEG-4 Video - 13.7 MB -

Example on using the app in pandemic teaching

InnovativeSmartphoneLehre.apk

Dec 17, 2020 - Smartphone-Apps im Mathematikstudium

application/vnd.android.package-archive - 34.3 MB -

Android App (in binary APK format) that should run on any recent Android device)

install.txt

Dec 17, 2020 - Smartphone-Apps im Mathematikstudium

Plain Text - 1.1 KB -

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