Communities and Collections

Shown below is a list of communities and the collections and sub-communities within them. Click on a name to view that community or collection home page.

BSC host
- 3-layer input for IP calculation of A-T base pair
  zip file for 3-layer input for IP calculation of A-T base pair
- 3_layer_IP
  3_layer_IP
- 3-layer_QMMM_input
  3-layer_QMMM_input
- active_inactive_molecularOER
  active_inactive_molecularOER
- Ammonia_Borane_Dehydrogenation
  Ammonia_Borane_Dehydrogenation
- base_highT_benzannulations
  base_highT_benzannulations
- CBS-QB3_Monoterpenes
  CBS-QB3_Monoterpenes
- CeO2_-_C2H4_oxychlorination
  CeO2_-_C2H4_oxychlorination
- Cerium,Praseodymium,Neodymium
  Cerium,Praseodymium,Neodymium
- CO2 conversion to phenyl isocyanates by uranium(VI) bis(imido) complexes
  Uranium_(VI)_CO2_activation
- CO2RR_using_imidazolium_modified_ZnSe_QDs
  CO2RR_using_imidazolium_modified_ZnSe_QDs
- CoVFeFe
  CoVFeFe
- datacor
  datacor
- DataCor-Dimers
  DataCor-Dimers
- Dataset – Untangling Cooperative Effects of Pyridinic and Graphitic Nitrogen Sites at Metal-Free N-Doped Carbon Electrocatalysts for the Oxygen Reduction Reaction
- EaOC_EeOC
  EaOC_EeOC
- Ethane_oxyhalogenation_on_FePO4
  Ethane_oxyhalogenation_on_FePO4
- EuOCl
  EuOCl
- EuOCl_surfaces
  EuOCl_surfaces
- FePO4_HCl_adsorption
  FePO4_HCl_adsorption
- FePO4_HX_oxidation
  FePO4_HX_oxidation
- G4_Monoterpenes
  G4_Monoterpenes
- H_Diffusion_in_nickel_oxy_hydroxide
  H_Diffusion_in_nickel_oxy_hydroxide
- Highly_Selective_Hydrogenation_of_Amides_Catalysed_by_a
  Highly_Selective_Hydrogenation_of_Amides_Catalysed_by_a
- ICIQ
  ICIQ
- Influence_of_Cys_Concentration_on_Binding_Mode_of_CdSe_CdS_QDs
  Influence_of_Cys_Concentration_on_Binding_Mode_of_CdSe_CdS_QDs
- input_files_for_3_layer_IP
  input_files_for_3_layer_IP
- IP_files
  IP_files
- IP_input_
  IP_input_
- KNbO3_epitaxial
  KNbO3_epitaxial
- M06-2X_Cations
  M06-2X_Cations
- M06-2X_Monoterpenes
  M06-2X_Monoterpenes
- M06-2X_Transition_States
  M06-2X_Transition_States
- Mo3S4_benchmark_2020
  Mo3S4_benchmark_2020
- MoS2
  MoS2
- NiOOH
  NiOOH
- Palladium catalyzed stereospecific arylation of biocatalytically de-rived cyclic 1,3-dienes: Chirality transfer via a Heck-type mechanism. Supporting information.
  Heck_project
- POMS_upload
  POMS_upload
- PtW6-HER
  PtW6-HER
- PtW6-HER-data
  PtW6-HER-data
- PubChemDFT
  PubChemDFT
- Rational_Design_of_Co_Catalysts_for_the_Deaminative_Hydrogenat
  Rational_Design_of_Co_Catalysts_for_the_Deaminative_Hydrogenat
- RhAu_Rf_Cl_Exchange
  RhAu_Rf_Cl_Exchange
- Shape control in concave metal nanoparticles by etching
  The Pt surfaces with different HCl coverage.
- Stereoselectivity_in_actKR_variants
  Stereoselectivity_in_actKR_variants
- Substituted Ferrocenes
  Substituted Ferrocenes
- The_Key_Role_of_the_Hemiaminal_Intermediate_in_the_Iron-Catalyzed Deaminative Hydrogenation of Amides
- Universal Scaling Relationships for the Rational Design of Molecular Water Oxidation Catalysts with Near-Zero Overpotential
  Calculations associated with the manuscript.
- zipped_input_3_layer_IP
  zipped_input_3_layer_IP