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1,631 to 1,640 of 7,225 Results

compare.py Feb 28, 2025 - Replication Data for: "Fractional charging of electronically open molecules: An explicit projection operator approach" Python Source Code - 2.8 KB - MD5: 3707dcb6f0acac83d51e72bd590b7631 Python script comparing the fractional charging calculated with Redfield theory and damped response theory
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
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

compare.py

Feb 28, 2025 - Replication Data for: "Fractional charging of electronically open molecules: An explicit projection operator approach"

Python Source Code - 2.8 KB -

Python script comparing the fractional charging calculated with Redfield theory and damped response theory

eT.inp

Feb 28, 2025 - Replication Data for: "Fractional charging of electronically open molecules: An explicit projection operator approach"

Unknown - 11.5 KB -

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 -

Orbital information generated by running the eT.inp file with the eT program