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Publication Year: 2023

411 to 420 of 3,581 Results

pbesol-100-444.txt Jul 3, 2023 - Simulation data for: Simulation of crystal growth by an innovative hybrid DFT-continuum solvation approach: Kink-site formation on barite (001) Plain Text - 1.9 KB - SHA-256: fca5c1278dad225be7c99d562b8827fad6274e6b18aaddb278b1d6fe22a0f39f Simulation data of the barite unit cell relaxation with Exchange-correlation functional: pbesol, Cutoff energy (ecutwfc): 100, k-points: 444
pbesol-200-222.txt Jul 3, 2023 - Simulation data for: Simulation of crystal growth by an innovative hybrid DFT-continuum solvation approach: Kink-site formation on barite (001) Plain Text - 1.9 KB - SHA-256: 2f252ce2abafbf8e37a9e529844729b2f6bf0f2d43883b7c0cad73bade33023f Simulation data of the barite unit cell relaxation with Exchange-correlation functional: pbesol, Cutoff energy (ecutwfc): 200, k-points: 222
pbesol-200-333.txt Jul 3, 2023 - Simulation data for: Simulation of crystal growth by an innovative hybrid DFT-continuum solvation approach: Kink-site formation on barite (001) Plain Text - 1.9 KB - SHA-256: 0cd9fa7ad51dea65d29b2e8fabd6df7ec8fa688aef130ddc05232e453521dd22 Simulation data of the barite unit cell relaxation with Exchange-correlation functional: pbesol, Cutoff energy (ecutwfc): 200, k-points: 333
pbesol-200-444.txt Jul 3, 2023 - Simulation data for: Simulation of crystal growth by an innovative hybrid DFT-continuum solvation approach: Kink-site formation on barite (001) Plain Text - 1.9 KB - SHA-256: 06861a8fff040c694ea2b5539340dae2dd1b2572210479bed34feaf3f90657ff Simulation data of the barite unit cell relaxation with Exchange-correlation functional: pbesol, Cutoff energy (ecutwfc): 200, k-points: 444
pbesol-200-666.txt Jul 3, 2023 - Simulation data for: Simulation of crystal growth by an innovative hybrid DFT-continuum solvation approach: Kink-site formation on barite (001) Plain Text - 1.9 KB - SHA-256: 82918a879e5383b988ea3c498a308dd46c9875277004dcb843513795083fe83f Simulation data of the barite unit cell relaxation with Exchange-correlation functional: pbesol, Cutoff energy (ecutwfc): 200, k-points: 666
pbesol-20-444.txt Jul 3, 2023 - Simulation data for: Simulation of crystal growth by an innovative hybrid DFT-continuum solvation approach: Kink-site formation on barite (001) Plain Text - 1.9 KB - SHA-256: ec4c1a95518508f3334db8dbd39098f788c3f4c6929a3f0251a8b669f7580d40 Simulation data of the barite unit cell relaxation with Exchange-correlation functional: pbesol, Cutoff energy (ecutwfc): 20, k-points: 444
pbesol-400-444.txt Jul 3, 2023 - Simulation data for: Simulation of crystal growth by an innovative hybrid DFT-continuum solvation approach: Kink-site formation on barite (001) Plain Text - 1.9 KB - SHA-256: 28229d9cc92931df9b77fd6b8a40b5e817c5d9162df61a16537e8e9f95c860d0 Simulation data of the barite unit cell relaxation with Exchange-correlation functional: pbesol, Cutoff energy (ecutwfc): 400, k-points: 444
pbesol-50-334.txt Jul 3, 2023 - Simulation data for: Simulation of crystal growth by an innovative hybrid DFT-continuum solvation approach: Kink-site formation on barite (001) Plain Text - 1.9 KB - SHA-256: 6ee95c5bad3605c259dfec744f8d601d0a43215e02d3d81b1d94f9b403c5add7 Simulation data of the barite unit cell relaxation with Exchange-correlation functional: pbesol, Cutoff energy (ecutwfc): 50, k-points: 334
pbesol-50-444.txt Jul 3, 2023 - Simulation data for: Simulation of crystal growth by an innovative hybrid DFT-continuum solvation approach: Kink-site formation on barite (001) Plain Text - 1.9 KB - SHA-256: 63044856eaad2885bf7cab1c883f69745dd7ff4cfa0c42fda37e686e84884dad Simulation data of the barite unit cell relaxation with Exchange-correlation functional: pbesol, Cutoff energy (ecutwfc):50, k-points: 444
Model output from CAABA/MECCA study "Development of a multiphase chemical mechanism to improve secondary organic aerosol formation in CAABA/MECCA (version 4.5.6-rc.1)" Jul 1, 2023 - Institute of Climate and Energy Systems – Troposphere (ICE-3) Wieser, Felix; Taraborrelli, Domenico; Sander, Rolf, 2023, "Model output from CAABA/MECCA study "Development of a multiphase chemical mechanism to improve secondary organic aerosol formation in CAABA/MECCA (version 4.5.6-rc.1)"", https://doi.org/10.26165/JUELICH-DATA/FNT6BK, Jülich DATA, V1 This dataset includes the main data obtained during the study "Development of a multiphase chemical mechanism to improve secondary organic aerosol formation in CAABA/MECCA (version 4.5.6-rc.1)" (DOI:10.5194/gmd-2023-102). The updated model code can be found at zenodo.org (DOI:10....

pbesol-100-444.txt

Jul 3, 2023 - Simulation data for: Simulation of crystal growth by an innovative hybrid DFT-continuum solvation approach: Kink-site formation on barite (001)

Plain Text - 1.9 KB - SHA-256: fca5c1278dad225be7c99d562b8827fad6274e6b18aaddb278b1d6fe22a0f39f

Simulation data of the barite unit cell relaxation with Exchange-correlation functional: pbesol, Cutoff energy (ecutwfc): 100, k-points: 444

pbesol-200-222.txt

Jul 3, 2023 - Simulation data for: Simulation of crystal growth by an innovative hybrid DFT-continuum solvation approach: Kink-site formation on barite (001)

Plain Text - 1.9 KB - SHA-256: 2f252ce2abafbf8e37a9e529844729b2f6bf0f2d43883b7c0cad73bade33023f

Simulation data of the barite unit cell relaxation with Exchange-correlation functional: pbesol, Cutoff energy (ecutwfc): 200, k-points: 222

pbesol-200-333.txt

Jul 3, 2023 - Simulation data for: Simulation of crystal growth by an innovative hybrid DFT-continuum solvation approach: Kink-site formation on barite (001)

Plain Text - 1.9 KB - SHA-256: 0cd9fa7ad51dea65d29b2e8fabd6df7ec8fa688aef130ddc05232e453521dd22

Simulation data of the barite unit cell relaxation with Exchange-correlation functional: pbesol, Cutoff energy (ecutwfc): 200, k-points: 333

pbesol-200-444.txt

Jul 3, 2023 - Simulation data for: Simulation of crystal growth by an innovative hybrid DFT-continuum solvation approach: Kink-site formation on barite (001)

Plain Text - 1.9 KB - SHA-256: 06861a8fff040c694ea2b5539340dae2dd1b2572210479bed34feaf3f90657ff

Simulation data of the barite unit cell relaxation with Exchange-correlation functional: pbesol, Cutoff energy (ecutwfc): 200, k-points: 444

pbesol-200-666.txt

Jul 3, 2023 - Simulation data for: Simulation of crystal growth by an innovative hybrid DFT-continuum solvation approach: Kink-site formation on barite (001)

Plain Text - 1.9 KB - SHA-256: 82918a879e5383b988ea3c498a308dd46c9875277004dcb843513795083fe83f

Simulation data of the barite unit cell relaxation with Exchange-correlation functional: pbesol, Cutoff energy (ecutwfc): 200, k-points: 666

pbesol-20-444.txt

Jul 3, 2023 - Simulation data for: Simulation of crystal growth by an innovative hybrid DFT-continuum solvation approach: Kink-site formation on barite (001)

Plain Text - 1.9 KB - SHA-256: ec4c1a95518508f3334db8dbd39098f788c3f4c6929a3f0251a8b669f7580d40

Simulation data of the barite unit cell relaxation with Exchange-correlation functional: pbesol, Cutoff energy (ecutwfc): 20, k-points: 444

pbesol-400-444.txt

Jul 3, 2023 - Simulation data for: Simulation of crystal growth by an innovative hybrid DFT-continuum solvation approach: Kink-site formation on barite (001)

Plain Text - 1.9 KB - SHA-256: 28229d9cc92931df9b77fd6b8a40b5e817c5d9162df61a16537e8e9f95c860d0

Simulation data of the barite unit cell relaxation with Exchange-correlation functional: pbesol, Cutoff energy (ecutwfc): 400, k-points: 444

pbesol-50-334.txt

Jul 3, 2023 - Simulation data for: Simulation of crystal growth by an innovative hybrid DFT-continuum solvation approach: Kink-site formation on barite (001)

Plain Text - 1.9 KB - SHA-256: 6ee95c5bad3605c259dfec744f8d601d0a43215e02d3d81b1d94f9b403c5add7

Simulation data of the barite unit cell relaxation with Exchange-correlation functional: pbesol, Cutoff energy (ecutwfc): 50, k-points: 334

pbesol-50-444.txt

Jul 3, 2023 - Simulation data for: Simulation of crystal growth by an innovative hybrid DFT-continuum solvation approach: Kink-site formation on barite (001)

Plain Text - 1.9 KB - SHA-256: 63044856eaad2885bf7cab1c883f69745dd7ff4cfa0c42fda37e686e84884dad

Simulation data of the barite unit cell relaxation with Exchange-correlation functional: pbesol, Cutoff energy (ecutwfc):50, k-points: 444

Model output from CAABA/MECCA study "Development of a multiphase chemical mechanism to improve secondary organic aerosol formation in CAABA/MECCA (version 4.5.6-rc.1)"

Jul 1, 2023 - Institute of Climate and Energy Systems – Troposphere (ICE-3)

Wieser, Felix; Taraborrelli, Domenico; Sander, Rolf, 2023, "Model output from CAABA/MECCA study "Development of a multiphase chemical mechanism to improve secondary organic aerosol formation in CAABA/MECCA (version 4.5.6-rc.1)"", https://doi.org/10.26165/JUELICH-DATA/FNT6BK, Jülich DATA, V1

This dataset includes the main data obtained during the study "Development of a multiphase chemical mechanism to improve secondary organic aerosol formation in CAABA/MECCA (version 4.5.6-rc.1)" (DOI:10.5194/gmd-2023-102). The updated model code can be found at zenodo.org (DOI:10....

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