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1,071 to 1,080 of 6,890 Results
eT.inp
Feb 28, 2025 - Replication Data for: "Fractional charging of electronically open molecules: An explicit projection operator approach"
Unknown - 11.5 KB - MD5: 04473f4935ebb409e98e88735598e685
Input file for the electronic structure program eT
eT.mo_information.out
Feb 28, 2025 - Replication Data for: "Fractional charging of electronically open molecules: An explicit projection operator approach"
Unknown - 2.9 MB - MD5: c060a715c27064c199783d903e121a8d
Orbital information generated by running the eT.inp file with the eT program
geometry.xyz
Feb 28, 2025 - Replication Data for: "Fractional charging of electronically open molecules: An explicit projection operator approach"
Co-Ordinate Animation - 8.7 KB - MD5: a35b8ad78cffe8e7229f23413e0b528b
Geometry file in xyz format used for the calculations in the related publication
redfield.py
Feb 28, 2025 - Replication Data for: "Fractional charging of electronically open molecules: An explicit projection operator approach"
Python Source Code - 7.0 KB - MD5: bcdf5e71e5019ccb599c7b58ed884e51
Python script calculating fractional charging with Redfield theory
response.py
Feb 28, 2025 - Replication Data for: "Fractional charging of electronically open molecules: An explicit projection operator approach"
Python Source Code - 5.4 KB - MD5: e430612408e5a0e7f1e31cab76303adb
Python script calculating fractional charging with damped response theory
sys_env.py
Feb 28, 2025 - Replication Data for: "Fractional charging of electronically open molecules: An explicit projection operator approach"
Python Source Code - 5.7 KB - MD5: b10cff59ed5aa3921de5c628386493ee
Python script containing classes used by the other Python scripts
Simulation data for the NOR-SARAH approach presented at OMAE 2024
Feb 26, 2025
Wang, Widar Weizhi; Christakos, Konstantinos; Pákozdi, Csaba; Bihs, Hans, 2025, "Simulation data for the NOR-SARAH approach presented at OMAE 2024", https://doi.org/10.18710/X5SXU0, DataverseNO, V1
The data set contains the necessary simulation files and key output files for the results shown in the related publication. Specifically, the dataset should allow the reproduction of the SWAN, REEF3D::FNPF and REEF3D::CFD simulations. Certain result deviations may occur due to di...
ReadMe.txt
Feb 26, 2025 - Simulation data for the NOR-SARAH approach presented at OMAE 2024
Plain Text - 5.1 KB - MD5: 3c4a7c57c9778b8fa63f354ebcd7b33a
REEF3D.zip
Feb 26, 2025 - Simulation data for the NOR-SARAH approach presented at OMAE 2024
ZIP Archive - 6.2 MB - MD5: aebfffcf0080c1f5ea15920aac4675dd
SWAN.zip
Feb 26, 2025 - Simulation data for the NOR-SARAH approach presented at OMAE 2024
ZIP Archive - 643.9 KB - MD5: d86ab27a7a553b4c4d925f64559099ca
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