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File Type: Text

2,341 to 2,350 of 3,036 Results

211.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 - 16.8 KB - SHA-256: 0e0bcd74cf274a86326f2eb0ebb2675a80116ac02b6e5639bcf745be0847abe6 Simulation data of the relaxation of the barite (211) surface in vacuum.
acute-high.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 - 7.7 KB - SHA-256: 36fd9e4ad696d63ffe658ed09cd242f869109dbf41723df0a1ae03221cf07f0f Simulation data of the Ba2+-inner-sphere complex configuration at the high position of the acute [120] step on the (001) surface with implicit water.
acute-low.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 - 7.7 KB - SHA-256: 91506fb8f467c88ab8781e19803e250ee2cc12f27eaac0a3d5f9e1ff6a1ada18 Simulation data of the Ba2+-inner-sphere complex configuration at the low position of the acute [120] step on the (001) surface with implicit water.
Ba2+-Attachment-path-alpha-1-255-Part-1.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 - 105.5 KB - SHA-256: 62cb38d4c3b1203ec72d766268867526f36461758a9d1830c2cf1ce2e1b3b79a Simulation of the Ba2+ attachment to the stepped barite (001) surface with implicit water, alpha = 1.255, Part 1: Completely dissolved Ba2+ ion – inner-sphere complex.
Ba2+-attachment-path-alpha-1-255-Part-2.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 - 158.1 KB - SHA-256: e76d2f79b1244e9352e68f04b2a2c52c6bd6ba599c20244b0100608f7d772be8 Simulation of the Ba2+ attachment to the stepped barite (001) surface with implicit water, alpha = 1.255, Part 2: inner-sphere complex – complete attachment of the Ba2+ ion.
Ba2+-attachment-path-alpha-1-27-alternate.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 - 37.0 KB - SHA-256: 07d40e05c2fe7ade017de6d7fcfb3d91c29036939579a0d59c602c307da60518 Simulation of the Ba2+ attachment to the stepped barite (001) surface with implicit water, alpha = 1.27, alternative path from Completely dissolved Ba2+ ion to the inner-sphere complex.
Ba2+-attachment-path-alpha-1-27-Part-1.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 - 105.5 KB - SHA-256: 7fe8d8a53b2ad808a61015063567e822c168fdd46a154c301d0425f6eb0a0ce9 Simulation of the Ba2+ attachment to the stepped barite (001) surface with implicit water, alpha = 1.27, Part 1: Completely dissolved Ba2+ ion – inner-sphere complex.
Ba2+-attachment-path-alpha-1-27-Part-2.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 - 157.9 KB - SHA-256: 5ab3fb19ad6eedc46e68619f31b56135af4ad77de4a3e6c376c7d441e4877b84 Simulation of the Ba2+ attachment to the stepped barite (001) surface with implicit water, alpha = 1.27, Part 2: inner-sphere complex – complete attachment of the Ba2+ ion.
Bidentate-Filling_threshold_8-25D-1-not-converged-INPUT.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 - 4.6 KB - SHA-256: 646a037f564d57a53c8b021790c943096afafcd070276c2bc2c98865dfdffcd3 Simulation data of the Ba2+-bidentate structure with two bonds to two sulfates with implicit water, filling-threshold = 8.25D-1, input-structure - not converged.
Bidentate-Filling_threshold_9-5D-1.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 - 7.7 KB - SHA-256: 57d2ea4a35286d3c7cc7846091edce848d66e922b27b4728ae157e26cce0b100 Simulation data of the Ba2+-bidentate structure with two bonds to two sulfates with implicit water, filling-threshold = 9.5D-1.

211.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 - 16.8 KB - SHA-256: 0e0bcd74cf274a86326f2eb0ebb2675a80116ac02b6e5639bcf745be0847abe6

Simulation data of the relaxation of the barite (211) surface in vacuum.

acute-high.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 - 7.7 KB - SHA-256: 36fd9e4ad696d63ffe658ed09cd242f869109dbf41723df0a1ae03221cf07f0f

Simulation data of the Ba2+-inner-sphere complex configuration at the high position of the acute [120] step on the (001) surface with implicit water.

acute-low.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 - 7.7 KB - SHA-256: 91506fb8f467c88ab8781e19803e250ee2cc12f27eaac0a3d5f9e1ff6a1ada18

Simulation data of the Ba2+-inner-sphere complex configuration at the low position of the acute [120] step on the (001) surface with implicit water.

Ba2+-Attachment-path-alpha-1-255-Part-1.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 - 105.5 KB - SHA-256: 62cb38d4c3b1203ec72d766268867526f36461758a9d1830c2cf1ce2e1b3b79a

Simulation of the Ba2+ attachment to the stepped barite (001) surface with implicit water, alpha = 1.255, Part 1: Completely dissolved Ba2+ ion – inner-sphere complex.

Ba2+-attachment-path-alpha-1-255-Part-2.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 - 158.1 KB - SHA-256: e76d2f79b1244e9352e68f04b2a2c52c6bd6ba599c20244b0100608f7d772be8

Simulation of the Ba2+ attachment to the stepped barite (001) surface with implicit water, alpha = 1.255, Part 2: inner-sphere complex – complete attachment of the Ba2+ ion.

Ba2+-attachment-path-alpha-1-27-alternate.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 - 37.0 KB - SHA-256: 07d40e05c2fe7ade017de6d7fcfb3d91c29036939579a0d59c602c307da60518

Simulation of the Ba2+ attachment to the stepped barite (001) surface with implicit water, alpha = 1.27, alternative path from Completely dissolved Ba2+ ion to the inner-sphere complex.

Ba2+-attachment-path-alpha-1-27-Part-1.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 - 105.5 KB - SHA-256: 7fe8d8a53b2ad808a61015063567e822c168fdd46a154c301d0425f6eb0a0ce9

Simulation of the Ba2+ attachment to the stepped barite (001) surface with implicit water, alpha = 1.27, Part 1: Completely dissolved Ba2+ ion – inner-sphere complex.

Ba2+-attachment-path-alpha-1-27-Part-2.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 - 157.9 KB - SHA-256: 5ab3fb19ad6eedc46e68619f31b56135af4ad77de4a3e6c376c7d441e4877b84

Simulation of the Ba2+ attachment to the stepped barite (001) surface with implicit water, alpha = 1.27, Part 2: inner-sphere complex – complete attachment of the Ba2+ ion.

Bidentate-Filling_threshold_8-25D-1-not-converged-INPUT.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 - 4.6 KB - SHA-256: 646a037f564d57a53c8b021790c943096afafcd070276c2bc2c98865dfdffcd3

Simulation data of the Ba2+-bidentate structure with two bonds to two sulfates with implicit water, filling-threshold = 8.25D-1, input-structure - not converged.

Bidentate-Filling_threshold_9-5D-1.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 - 7.7 KB - SHA-256: 57d2ea4a35286d3c7cc7846091edce848d66e922b27b4728ae157e26cce0b100

Simulation data of the Ba2+-bidentate structure with two bonds to two sulfates with implicit water, filling-threshold = 9.5D-1.

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