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3-layer input for IP calculation of A-T base pair DOI: doi:10.19061/iochem-bd-6-25
zip file for 3-layer input for IP calculation of A-T base pair
No other publication derived
CeO2_-_C2H4_oxychlorination DOI: doi:10.19061/iochem-bd-6-5
CeO2_-_C2H4_oxychlorination
This dataset derived results are published in:
Manuscript title: Mechanism of ethylene oxychlorination on ceria
Journal: ACS Catal.
Cerium,Praseodymium,Neodymium DOI: doi:10.19061/iochem-bd-6-19
Cerium,Praseodymium,Neodymium
This dataset derived results are published in:
Manuscript title: Chemical evidence of the stability of praseodymium(V) in gas-phase oxide nitrate complexes
Journal: Chem. Commun.
DOI: 10.1039/C9CC08006F
Dataset ? Untangling Cooperative Effects of Pyridinic and Graphitic Nitrogen Sites at Metal-Free N-Doped Carbon Electrocatalysts for the Oxygen Reduction Reaction DOI: doi:10.19061/iochem-bd-6-18
This dataset derived results are published in:
Manuscript title: Untangling Cooperative Effects of Pyridinic and Graphitic Nitrogen Sites at Metal-Free N-Doped Carbon Electrocatalysts for the Oxygen Reduction Reaction
EaOC_EeOC DOI: doi:10.19061/iochem-bd-6-16
EaOC_EeOC
This dataset derived results are published in:
Manuscript title: Mechanistic origin of the diverging selectivity patterns in catalyzed ethane and ethene oxychlorination
Journal: J. Catal.
Ethane_oxyhalogenation_on_FePO4 DOI: doi:10.19061/iochem-bd-6-11
Ethane_oxyhalogenation_on_FePO4
This dataset derived results are published in:
Manuscript title: Halogen-Dependent Surface Confinement Governs Selective Alkane Functionalization to Olefins
Journal: Angew. Chem. Int. Ed.
H_Diffusion_in_nickel_oxy_hydroxide
H_Diffusion_in_nickel_oxy_hydroxide
No other publication derived
Highly_Selective_Hydrogenation_of_Amides_Catalysed_by_a DOI: doi:10.19061/iochem-bd-6-17
Highly_Selective_Hydrogenation_of_Amides_Catalysed_by_a
No other publication derived
input_files_for_3_layer_IP DOI: doi:10.19061/iochem-bd-6-31
input_files_for_3_layer_IP
No other publication derived
Palladium catalyzed stereospecific arylation of biocatalytically de-rived cyclic 1,3-dienes: Chirality transfer via a Heck-type mechanism. Supporting information. DOI: doi:10.19061/iochem-bd-6-23
Heck_project
No other publication derived
Shape control in concave metal nanoparticles by etching
The Pt surfaces with different HCl coverage.
This dataset derived results are published in:
Manuscript title: Shape control in concave metal nanoparticles by etching
Journal: Nanoscale
DOI: 10.1039/c7nr03889e
Stereoselectivity_in_actKR_variants
Stereoselectivity_in_actKR_variants
This dataset derived results are published in:
Manuscript title: Unpicking the cause of stereoselectivity in actinorhodin ketoreductase variants with atomistic simulations
Journal: ACS Catal.
The_Key_Role_of_the_Hemiaminal_Intermediate_in_the_Iron-Catalyzed Deaminative Hydrogenation of Amides
No other publication derived
zipped_input_3_layer_IP DOI: doi:10.19061/iochem-bd-6-32
zipped_input_3_layer_IP
No other publication derived
Discover
- 192292 SDD
- 170 6-31g(d,p)
- 168 6-31+g(d,p)
- 75 6-31+G** GENECP
- 69 6-31+G**
- 50 GEN
- 46 TZ2P
- 42 6-31G(D) 6-31G(D,P) LANL2DZ GEN
- 27 AutoAux
- 27 ZORA-def2-TZVP
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