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3,351 to 3,360 of 8,622 Results

Figure5_DEMO_PT5004Pa.csv Jul 5, 2022 - Replication Data for: R744 modular refrigeration technology at -50degC Comma Separated Values - 43.5 KB - MD5: ae75913d1add53574dfc519f45336862 Experimental liquid receiver pressure trend (System A)
Figure5_DEMO_PT5064Pa.csv Jul 5, 2022 - Replication Data for: R744 modular refrigeration technology at -50degC Comma Separated Values - 6.3 KB - MD5: a5f424e8eea585926d0f73cfa51f4654 Experimental suction pressure trend (System A)
Replication Data for: "Fractional charging of electronically open molecules: An explicit projection operator approach" Mar 7, 2025 Sannes, Bendik Støa; Pedersen, Jacob; Høyvik, Ida-Marie, 2025, "Replication Data for: "Fractional charging of electronically open molecules: An explicit projection operator approach"", https://doi.org/10.18710/6DX8IK, DataverseNO, V2 This data set is supplementary to the article "Fractional charging of electronically open molecules: An explicit projection operator aproach" (J. Chem. Phys. 162, 094108 (2025). doi: https://doi.org/10.1063/5.0251855). This data set contains the geometry file (.xyz), input (.inp) and output (.out) file, and Python scripts (.py) to reproduce the res...
00_README.txt Mar 7, 2025 - Replication Data for: "Fractional charging of electronically open molecules: An explicit projection operator approach" Plain Text - 4.5 KB - MD5: 68667bf6796964d9e2884f7dcb829f76 Readme file
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

Figure5_DEMO_PT5004Pa.csv

Jul 5, 2022 - Replication Data for: R744 modular refrigeration technology at -50degC

Comma Separated Values - 43.5 KB -

Experimental liquid receiver pressure trend (System A)

Figure5_DEMO_PT5064Pa.csv

Jul 5, 2022 - Replication Data for: R744 modular refrigeration technology at -50degC

Comma Separated Values - 6.3 KB -

Experimental suction pressure trend (System A)

Replication Data for: "Fractional charging of electronically open molecules: An explicit projection operator approach"

Mar 7, 2025

Sannes, Bendik Støa; Pedersen, Jacob; Høyvik, Ida-Marie, 2025, "Replication Data for: "Fractional charging of electronically open molecules: An explicit projection operator approach"", https://doi.org/10.18710/6DX8IK, DataverseNO, V2

This data set is supplementary to the article "Fractional charging of electronically open molecules: An explicit projection operator aproach" (J. Chem. Phys. 162, 094108 (2025). doi: https://doi.org/10.1063/5.0251855). This data set contains the geometry file (.xyz), input (.inp) and output (.out) file, and Python scripts (.py) to reproduce the res...

00_README.txt

Mar 7, 2025 - Replication Data for: "Fractional charging of electronically open molecules: An explicit projection operator approach"

Plain Text - 4.5 KB -

Readme file

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