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DOI: 10.19061/iochem-bd-1-416
No other publication derived
View as:
- ROOT
- slab
- Pt7_with_reduction
- mount
- mn95
- ceria_cluster
- calcs
- initial_adsorptions
- 100
- pt07
- 4x4
- 3d_4_5
- new_fix_model
- 16Ov_bulk_only_2l
- sampling
- 1ce3
- sec
- ce3_62
- chgs
- co_ads
- 1
- 2
- 3
- 4
- 5
- 6
- 7
- co_ads
- chgs
- ce3_62
- sec
- 1ce3
- sampling
- 1Ov_bulk
- 3l_166
- sampling
- 2ce3
- sec
- ce3_29_61
- chgs
- ce3_29_61
- sec
- 2ce3
- sampling
- 3l_166
- 1Ov_bulk_only_2l
- sampling
- 1ce3
- sec
- ce3_29
- chgs
- ce3_29
- sec
- 1ce3
- sampling
- 3Ov_bulk
- 3l_166+72+77
- sampling
- 1ce3
- sec
- ce3_29
- chgs
- ce3_29
- sec
- 1ce3
- sampling
- 3l_166+72+77
- 3Ov_bulk_only_2l
- sampling
- 1ce3
- sec
- ce3_62
- chgs
- relax_cell
- chgs
- ce3_62
- sec
- 1ce3
- sampling
- 5Ov_bulk
- 3l_166+72+77+141+175
- ibr_1
- sampling
- 1ce3
- sec
- ce3_61
- chgs
- ce3_61
- sec
- 1ce3
- sampling
- ibr_1
- 3l_166+72+77+141+175
- 5Ov_bulk_only_2l
- sampling
- 1ce3
- sec
- ce3_64
- chgs
- ce3_64
- sec
- 1ce3
- sampling
- 7Ov_bulk_2_rearrange
- sampling
- 1ce3
- sec
- ce3_61
- chgs
- ce3_61
- sec
- 1ce3
- sampling
- 7Ov_bulk_only_2l
- sampling
- 1ce3
- sec
- ce3_61
- chgs
- ce3_61
- sec
- 1ce3
- sampling
- 9Ov_bulk_2_rearrange
- sampling
- 1ce3
- sec
- ce3_29
- chgs
- ce3_29
- sec
- 1ce3
- sampling
- ori
- sampling
- 1ce3
- sec
- ce3_31
- chgs
- co_ads
- test_without_magmom
- 1
- with_magmom
- 1
- 2
- 3
- 4
- 5
- 6
- 7
- test_without_magmom
- co_ads
- chgs
- ce3_31
- sec
- 1ce3
- sampling
- 16Ov_bulk_only_2l
- new_fix_model
- 3d_to_quasi_flat_6
- new_fix_model
- 16Ov_bulk_only_2l
- sampling
- 1ce3
- sec
- ce3_47
- chgs
- ce3_47
- sec
- 1ce3
- sampling
- 1Ov_bulk
- 3l_166
- sampling
- 2ce3
- sec
- ce3_46_64
- chgs
- ce3_46_64
- sec
- 2ce3
- sampling
- 3l_166
- 1Ov_bulk_only_2l
- sampling
- 1ce3
- sec
- ce3_46
- chgs
- ce3_46
- sec
- 1ce3
- sampling
- 3Ov_bulk
- 3l_166+72+77
- sampling
- 1ce3
- sec
- ce3_30
- chgs
- ce3_30
- sec
- 1ce3
- sampling
- 3l_166+72+77
- 3Ov_bulk_only_2
- sampling
- 1ce3
- sec
- ce3_13
- chgs
- ce3_13
- sec
- 1ce3
- sampling
- 5Ov_bulk_different_Ov_number
- 3l_166+72+77+141+175
- sampling
- 1ce3
- sec
- ce3_46
- chgs
- ce3_46
- sec
- 1ce3
- sampling
- 3l_166+72+77+141+175
- 5Ov_bulk_only_2
- sampling
- 1ce3
- sec
- ce3_64
- chgs
- ce3_64
- sec
- 1ce3
- sampling
- 7Ov_bulk_2_rearrange
- sampling
- 1ce3
- sec
- ce3_46
- chgs
- ce3_46
- sec
- 1ce3
- sampling
- 7Ov_bulk_only_2l
- sampling
- 1ce3
- sec
- ce3_30
- chgs
- ce3_30
- sec
- 1ce3
- sampling
- 9Ov_bulk_2_rearrange
- sampling
- 1ce3
- sec
- ce3_64
- chgs
- ce3_64
- sec
- 1ce3
- sampling
- ori
- sampling
- 1ce3
- sec
- ce3_46
- chgs
- ce3_46
- sec
- 1ce3
- sampling
- 16Ov_bulk_only_2l
- new_fix_model
- flat_5_7
- new_fix_model
- 16Ov_bulk_only_2l
- sampling
- 1ce3
- sec
- ce3_64
- chgs
- co_ads
- 7
- co_ads
- chgs
- ce3_64
- sec
- 1ce3
- sampling
- 1Ov_bulk_only_2l
- sampling
- 1ce3
- sec
- ce3_32
- chgs
- ce3_32
- sec
- 1ce3
- sampling
- 3Ov_bulk_only_2l
- sampling
- 1ce3
- sec
- ce3_32
- chgs
- ce3_32
- sec
- 1ce3
- sampling
- 5Ov_bulk_only_2l
- sampling
- 1ce3
- sec
- ce3_32
- chgs
- ce3_32
- sec
- 1ce3
- sampling
- 7Ov_bulk_only_2l
- sampling
- 1ce3
- sec
- ce3_32
- chgs
- ce3_32
- sec
- 1ce3
- sampling
- ori
- sampling
- 1ce3
- sec
- ce3_32
- chgs
- co_ads
- 1
- 2
- 3
- 4
- 5
- 6
- 7
- co_ads
- chgs
- ce3_32
- sec
- 1ce3
- sampling
- 16Ov_bulk_only_2l
- new_fix_model
- 3d_4_5
- 4x4
- pt07
- 100
- initial_adsorptions
- calcs
- ceria_cluster
- mn95
- mount
- Pt7_with_reduction
- slab_pt13
- 2_layers
- 4x4_slab
- 3
- new_fix_model
- ori
- sampling
- 1ce3
- sec
- ce3_48
- chgs
- ce3_48
- sec
- 1ce3
- sampling
- ori
- new_fix_model
- 3
- 4x4_slab
- 3d
- 4x4_slab
- 1
- new_fix_model
- ori
- sampling
- 1ce3
- sec
- ce3_31
- chgs
- ce3_31
- sec
- 1ce3
- sampling
- ori
- new_fix_model
- 1
- 4x4_slab
- Pt13_with_reduction
- mount
- mn95
- ceria_cluster
- calcs
- initial_adsorptions
- 100
- pt13
- 2_layers
- 4x4_slab
- 3
- new_fix_model
- 16Ov_bulk_only_2l
- sampling
- 1ce3
- sec
- ce3_64
- chgs
- ce3_64
- sec
- 1ce3
- sampling
- 1Ov_bulk
- 3l_166
- sampling
- 2ce3
- sec
- ce3_48_64
- chgs
- ce3_48_64
- sec
- 2ce3
- sampling
- 3l_166
- 1Ov_bulk_only_2l
- sampling
- 1ce3
- sec
- ce3_64
- chgs
- ce3_64
- sec
- 1ce3
- sampling
- 2Ov_bulk
- 3l_166+72
- sampling
- 2ce3
- sec
- ce3_48_64
- chgs
- ce3_48_64
- sec
- 2ce3
- sampling
- 3l_166+72
- 5Ov_bulk
- 3l_166+72+77+141+175
- sampling
- 1ce3
- sec
- ce3_48
- chgs
- ce3_48
- sec
- 1ce3
- sampling
- 3l_166+72+77+141+175
- 7Ov_bulk_2_rearrange
- sampling
- 1ce3
- sec
- ce3_48
- chgs
- ce3_48
- sec
- 1ce3
- sampling
- 7Ov_bulk_only_2l
- sampling
- 1ce3
- sec
- ce3_48
- chgs
- ce3_48
- sec
- 1ce3
- sampling
- ori
- sampling
- 1ce3
- sec
- ce3_48
- chgs
- ce3_48
- sec
- 1ce3
- sampling
- 16Ov_bulk_only_2l
- new_fix_model
- 3
- 4x4_slab
- 3d
- 4x4_slab
- 1
- new_fix_model
- 16Ov_bulk_only_2l
- sampling
- 1ce3
- sec
- ce3_61
- chgs
- ce3_61
- sec
- 1ce3
- sampling
- 1Ov_bulk
- 3l_166
- sampling
- 2ce3
- sec
- ce3_29_31
- chgs
- ce3_29_31
- sec
- 2ce3
- sampling
- 3l_166
- 1Ov_bulk_only_2l
- sampling
- 1ce3
- sec
- ce3_31
- chgs
- ce3_31
- sec
- 1ce3
- sampling
- 2Ov_bulk
- 3l_166+72
- sampling
- 2ce3
- sec
- ce3_29_31
- chgs
- ce3_29_31
- sec
- 2ce3
- sampling
- 3l_166+72
- 5Ov_bulk
- 3l_166+72+77+141+175
- sampling
- 1ce3
- sec
- ce3_31
- chgs
- ce3_31
- sec
- 1ce3
- sampling
- 3l_166+72+77+141+175
- 7Ov_bulk_2_rearrange
- sampling
- 1ce3
- sec
- ce3_31
- chgs
- ce3_31
- sec
- 1ce3
- sampling
- 7Ov_bulk_only_2l
- sampling
- 1ce3
- sec
- ce3_45
- chgs
- ce3_45
- sec
- 1ce3
- sampling
- 9Ov_bulk_2_rearrange
- sampling
- 1ce3
- sec
- ce3_31
- chgs
- chgs_2
- chgs
- ce3_31
- sec
- 1ce3
- sampling
- ori
- sampling
- 1ce3
- sec
- ce3_31
- chgs
- ce3_31
- sec
- 1ce3
- sampling
- 16Ov_bulk_only_2l
- new_fix_model
- 1
- 4x4_slab
- bjork_hammer
- 4x4_slab
- 1
- new_fix_model
- 16Ov_bulk_only_2l
- sampling
- 1ce3
- sec
- ce3_16
- chgs
- ce3_16
- sec
- 1ce3
- sampling
- 1Ov_bulk
- 3l_166
- sampling
- 2ce3
- sec
- ce3_31_62
- chgs
- ce3_31_62
- sec
- 2ce3
- sampling
- 3l_166
- 1Ov_bulk_only_2l
- sampling
- 1ce3
- sec
- ce3_30
- chgs
- ce3_30
- sec
- 1ce3
- sampling
- 2Ov_bulk
- 3l_166+72
- sampling
- 2ce3
- sec
- ce3_14_31
- chgs
- ce3_14_31
- sec
- 2ce3
- sampling
- 3l_166+72
- 5Ov_bulk
- 3l_166+72+77+141+175
- sampling
- 1ce3
- sec
- ce3_14
- chgs
- ce3_14
- sec
- 1ce3
- sampling
- 3l_166+72+77+141+175
- 7Ov_bulk_2_rearrange
- sampling
- 1ce3
- sec
- ce3_14
- chgs
- ce3_14
- sec
- 1ce3
- sampling
- 7Ov_bulk_only_2l
- sampling
- 1ce3
- sec
- ce3_14
- chgs
- ce3_14
- sec
- 1ce3
- sampling
- 9Ov_bulk_2_rearrange
- sampling
- 1ce3
- sec
- ce3_16
- chgs
- ce3_16
- sec
- 1ce3
- sampling
- ori
- sampling
- 1ce3
- sec
- ce3_16
- chgs
- co_ads
- 1
- 10
- 11
- 12
- 13
- 2
- 3
- 4
- 5
- 6
- 7
- 8
- 9
- co_ads
- chgs
- ce3_16
- sec
- 1ce3
- sampling
- 16Ov_bulk_only_2l
- new_fix_model
- 1
- 4x4_slab
- flat
- 4x4_slab
- ads_1
- new_fix_model
- 16Ov_bulk_only_2l
- sampling
- 1ce3
- sec
- ce3_15
- chgs
- co_ads
- 1
- 10
- 11
- 12
- 13
- 2
- 3
- 4
- 5
- 6
- 7
- 8
- 9
- co_ads
- chgs
- ce3_15
- sec
- 1ce3
- sampling
- 1Ov_bulk
- 3l_166
- sampling
- 2ce3
- sec
- ce3_29_31
- chgs
- ce3_29_31
- sec
- 2ce3
- sampling
- 3l_166
- 1Ov_bulk_only_2l
- sampling
- 1ce3
- sec
- ce3_31
- chgs
- ce3_31
- sec
- 1ce3
- sampling
- 2Ov_bulk
- 3l_166+72
- sampling
- 2ce3
- sec
- ce3_29_31
- chgs
- ce3_29_31
- sec
- 2ce3
- sampling
- 3l_166+72
- 5Ov_bulk
- 3l_166+72+77+141+175
- sampling
- 1ce3
- sec
- ce3_14
- chgs
- ce3_14
- sec
- 1ce3
- sampling
- 3l_166+72+77+141+175
- 7Ov_bulk_2_rearrange
- sampling
- 1ce3
- sec
- ce3_14
- chgs
- ce3_14
- sec
- 1ce3
- sampling
- 7Ov_bulk_only_2l
- sampling
- 1ce3
- sec
- ce3_14
- chgs
- ce3_14
- sec
- 1ce3
- sampling
- 9Ov_bulk_2_rearrange
- sampling
- 1ce3
- sec
- ce3_16
- chgs
- ce3_16
- sec
- 1ce3
- sampling
- ori
- sampling
- 1ce3
- sec
- ce3_16
- chgs
- co_ads
- 1
- 10
- 11
- 12
- 13
- 2
- 3
- 4
- 5
- 6
- 7
- old
- 8
- 9
- co_ads
- chgs
- ce3_16
- sec
- 1ce3
- sampling
- 16Ov_bulk_only_2l
- new_fix_model
- ads_2
- new_fix_model
- 16Ov_bulk_only_2l
- sampling
- 1ce3
- sec
- ce3_30
- chgs
- ce3_30
- sec
- 1ce3
- sampling
- 1Ov_bulk
- 3l_166
- sampling
- 2ce3
- sec
- ce3_14_30
- chgs
- ce3_14_30
- sec
- 2ce3
- sampling
- 3l_166
- 1Ov_bulk_only_2l
- sampling
- 1ce3
- sec
- ce3_14
- chgs
- ce3_14
- sec
- 1ce3
- sampling
- 2Ov_bulk
- 3l_166+72
- sampling
- 2ce3
- sec
- ce3_14_30
- chgs
- ce3_14_30
- sec
- 2ce3
- sampling
- 3l_166+72
- 5Ov_bulk
- 3l_166+72+77+141+175
- sampling
- 1ce3
- sec
- ce3_14
- chgs
- ce3_14
- sec
- 1ce3
- sampling
- 3l_166+72+77+141+175
- 7Ov_bulk_2_rearrange
- sampling
- 1ce3
- sec
- ce3_14
- chgs
- ce3_14
- sec
- 1ce3
- sampling
- 7Ov_bulk_only_2l
- sampling
- 1ce3
- sec
- ce3_14
- chgs
- ce3_14
- sec
- 1ce3
- sampling
- 9Ov_bulk_2_rearrange
- sampling
- 1ce3
- sec
- ce3_63
- chgs
- ce3_63
- sec
- 1ce3
- sampling
- ori
- sampling
- 1ce3
- sec
- ce3_14
- chgs
- ce3_14
- sec
- 1ce3
- sampling
- 16Ov_bulk_only_2l
- new_fix_model
- ads_1
- 4x4_slab
- 2_layers
- pt13
- 100
- initial_adsorptions
- calcs
- ceria_cluster
- mn95
- mount
- bjork_hammer
- 4x4_slab
- 1
- new_fix_model
- ori
- sampling
- 1ce3
- sec
- ce3_16
- chgs
- ce3_16
- sec
- 1ce3
- sampling
- ori
- new_fix_model
- 1
- 4x4_slab
- flat
- 4x4_slab
- ads_1
- new_fix_model
- ori
- sampling
- 1ce3
- sec
- ce3_16
- chgs
- ce3_16
- sec
- 1ce3
- sampling
- ori
- new_fix_model
- ads_2
- new_fix_model
- ori
- sampling
- 1ce3
- sec
- ce3_14
- chgs
- ce3_14
- sec
- 1ce3
- sampling
- ori
- new_fix_model
- ads_1
- 4x4_slab
- 2_layers
- slab
