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361 to 370 of 3,525 Results
Ba2+-attachment-path-alpha-1-27-alternate-Movie.xyz
chemical/x-xyz - 35.6 KB - SHA-256: 3cf77346704bc356daf9eaaeaa8b360744e8bccddfe9bdc721ef7c4d537ffcab
Simulation of the Ba2+ attachment to the stepped barite (001) surface with implicit water, alpha = 1.27: alternative path of Ba2+ attachment from the completely dissolved Ba2+ ion to the inner-sphere complex as a sequence of the simulated intermediate structures.
Ba2+-attachment-path-alpha-1-27-alternate.txt
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-Movie.xyz
chemical/x-xyz - 254.3 KB - SHA-256: 519b90b37471b8cc5d6bc8fe7894a1cc8de090b9bf56c4d86294ebea05a5c58c
Simulation of the Ba2+ attachment to the stepped barite (001) surface with implicit water, alpha = 1.27: complete Ba2+ attachment process as a sequence of the simulated intermediate structures.
Ba2+-attachment-path-alpha-1-27-Part-1.txt
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
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-polarization_density.cube
Unknown - 45.2 MB - SHA-256: 3a2649d95697bcf2abe1eac62e72508bd7422b29a3b62582f61dcddf154fab6b
Simulation data of the hydrated barite surface and the hydration of Ba2+ ions of the bidentate structure with two bonds to two sulfates, filling-threshold = 8.25D-1, input-structure - not converged.
Bidentate-Filling_threshold_8-25D-1-not-converged-INPUT.txt
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-polarization_density.cube
Unknown - 45.2 MB - SHA-256: f3bfc5e8c20ceb0bb46b7ff8c44ead3d7dad94ca94babea5eab71a55bbdabac3
Simulation data of the hydrated barite surface and the hydration of Ba2+ ions of the bidentate structure with two bonds to two sulfates, filling-threshold = 9.5D-1.
Bidentate-Filling_threshold_9-5D-1.txt
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.
Bidentate-SSCS_and_explicit_water-not-completely-converged.txt
Plain Text - 8.7 KB - SHA-256: 92e5521494d8005ce838eafd3e5396011c7b9480dec056109790f5f07ebd90af
Simulation data of bidentate structure with two bonds to two sulfates – the first hydration shell of the attaching Ba2+ simulated with explicit water, other water simulated implicitly, filling-threshold = 8.25D-1 – not fully converged.
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