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
- 1a
  1a
- 2a
  2a
- 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
- 4a
  4a
- 5a
  5a
- 6a
  6a
- 7a
  7a
- 7a_
  7a_
- 8a
  8a
- 8a_
  8a_
- Alcohol_Oxidation
  Alcohol_Oxidation
- Ammonia_Borane_Dehydrogenation
  Ammonia_Borane_Dehydrogenation
- Anionic_SCO
  Anionic_SCO
- Article
  Article
- ASO
  ASO
- base_highT_benzannulations
  base_highT_benzannulations
- Benchmark DFT calculations of 13C NMR chemical shifts of the natural antimalarial compounds with a new basis set 3z- S
- Benzylpyridinium_Thermometer_Ion_Fragmentation
  Benzylpyridinium_Thermometer_Ion_Fragmentation
- beta_H_elimination_NHC_vs_CAAC
  beta_H_elimination_NHC_vs_CAAC
- Bimetallic_CO2_SBQT2021
  Bimetallic_CO2_SBQT2021
- Binary_Cu-based_catalyst
  Binary_Cu-based_catalyst
- BMC
  BMC
- Bnd4_mechanism
  Bnd4_mechanism
- C1_Fungicide
  C1_Fungicide
- C2_Fungicide
  C2_Fungicide
- C3_Fungicide
  C3_Fungicide
- CaB6 and YbB6 hexaborides (CASSCF/MRCI)
  CaB6 and YbB6 hexaborides (CASSCF/MRCI)
- Carbonazidate_Initiated_Cascade_Reactions
  Carbonazidate_Initiated_Cascade_Reactions
- Catalytic_mechanism_and_endo-to-exo
  Catalytic_mechanism_and_endo-to-exo
- CBS-QB3_Monoterpenes
  CBS-QB3_Monoterpenes
- CD-Scientific Report
  CD
- CeO2_-_C2H4_oxychlorination
  CeO2_-_C2H4_oxychlorination
- ceria_reduction_many-electron_correlation
  ceria_reduction_many-electron_correlation
- Cerium,Praseodymium,Neodymium
  Cerium,Praseodymium,Neodymium
- CF_Bond_Formation
  CF_Bond_Formation
- Chem__Eur__J_
  Chem__Eur__J_
- Chiroptically_active_1D_ultrathin_AuAg_nanostructures
  Chiroptically_active_1D_ultrathin_AuAg_nanostructures
- Cl_effect_on_FUR_selectivity
  Cl_effect_on_FUR_selectivity
- cleistantha-8,12-diene
  cleistantha-8,12-diene
- CO
  CO
- CO2
  CO2
- CO2 conversion to phenyl isocyanates by uranium(VI) bis(imido) complexes
  Uranium_(VI)_CO2_activation
- CO2-methanation-on-Ru_CeO2
  CO2-methanation-on-Ru_CeO2
- CO2RR_using_imidazolium_modified_ZnSe_QDs
  CO2RR_using_imidazolium_modified_ZnSe_QDs
- CO2@ZrO2___CO2@Ca-ZrO2
  CO2@ZrO2___CO2@Ca-ZrO2
- CO_Au_CeO2
  CO_Au_CeO2
- Co_CH_functionalization
  Co_CH_functionalization
- cod
  cod
- COF-Co_hydroboration
  COF-Co_hydroboration
- Co_terp_silanes
  Co_terp_silanes
- CoVFeFe
  CoVFeFe
- Cr_indenyl2
  Cr_indenyl2
- cubanes
  cubanes
- Cu-CO2
  Cu-CO2
- Cu_Mo2CTx
  DFT Calculations (VASP): Model System and Reaction Mechanism
- DA_Rh_carbenes
  DA_Rh_carbenes
- 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
- DFT_data
  DFT_data
- Discerning Activity and Inactivity in Earth‐Abundant Molecular Oxygen Evolution Catalysts
- dithiols_project
  dithiols_project
- Divergent_Stereochemical_Outcomes
  Divergent_Stereochemical_Outcomes
- Drover_OA
  Drover_OA
- Drover_OA_Paper
  Drover_OA_Paper
- EaOC_EeOC
  EaOC_EeOC
- Electrification_of_a_Milstein-type_Catalyst
  Electrification_of_a_Milstein-type_Catalyst
- Electro_CNRR
  Electro_CNRR
- Ethane_oxyhalogenation_on_FePO4
  Ethane_oxyhalogenation_on_FePO4
- eunciellane
  eunciellane
- EuOCl
  EuOCl
- EuOCl_surfaces
  EuOCl_surfaces
- FeMes-agostic
  FeMes-agostic
- FePO4_HCl_adsorption
  FePO4_HCl_adsorption
- FePO4_HX_oxidation
  FePO4_HX_oxidation
- Fundamental insights and rational design of low-cost polyoxometalates for the oxygen evolution reaction
  POMS_upload
- G1_other
  G1_other
- G1_triazoles
  G1_triazoles
- G4_Monoterpenes
  G4_Monoterpenes
- Glycothiohexidea
  Glycothiohexidea
- graphene_clusters
  graphene_clusters
- graphene_clusters_
  graphene_clusters_
- H2O
  H2O
- Hafnium_oxo_clusters
  Hafnium_oxo_clusters
- H_Diffusion_in_nickel_oxy_hydroxide
  H_Diffusion_in_nickel_oxy_hydroxide
- Higher-Order-2TT_Testset
  Higher-Order-2TT_Testset
- Highly_Selective_Hydrogenation_of_Amides_Catalysed_by_a
  Highly_Selective_Hydrogenation_of_Amides_Catalysed_by_a
- High-Throughput Screening and Rational Design to Drive Discovery in Molecular Water Oxidation Catalysis
- Homogeneous_Reforming_of_Aqueous_Ethylene_Glycol
  Homogeneous_Reforming_of_Aqueous_Ethylene_Glycol
- ICIQ
  ICIQ
- indole_cyclopeptide
  indole_cyclopeptide
- Indole_Onium_Ylides
  Indole_Onium_Ylides
- 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
- iochem_mol_sub
  iochem_mol_sub
- IP_files
  IP_files
- IP_input_
  IP_input_
- Ipso_C-C_bond_functionalisation
  Ipso_C-C_bond_functionalisation
- Iridium_polyhydride_complexes
  Iridium_polyhydride_complexes
- Ketoreduction_in_the_actACP_actKR_complex
  Ketoreduction_in_the_actACP_actKR_complex
- Kinetics_DMS_clustering
  Kinetics_DMS_clustering
- KNbO3_epitaxial
  KNbO3_epitaxial
- Li4EPc
  Li4EPc
- Li4EPc_electride
  Li4EPc_electride
- Li4EPc_ELECTRIDE
  Li4EPc_ELECTRIDE
- Li_NMR
  Li_NMR
- LS
  LS
- M06-2X_Cations
  M06-2X_Cations
- M06-2X_Monoterpenes
  M06-2X_Monoterpenes
- M06-2X_Transition_States
  M06-2X_Transition_States
- M06L_6-31G(d)
  M06L_6-31G(d)
- Merging_Electronics_with_Reactivity
  Merging_Electronics_with_Reactivity
- Metallo-Organic_Electride_Li4EPc
  Metallo-Organic_Electride_Li4EPc
- MinisciBP1
  MinisciBP1
- ML_to_GVL_on_UiO66
  ML_to_GVL_on_UiO66
- Mo3S4_benchmark_2020
  Mo3S4_benchmark_2020
- MoS2
  MoS2
- NaHCO3
  NaHCO3
- Na_mediated_cobaltallation
  Na_mediated_cobaltallation
- Na_mediated_ferration
  Na_mediated_ferration
- Nickel_Pyridine
  Nickel_Pyridine
- NiOOH
  NiOOH
- Nitrite_reduction
  Nitrite_reduction
- NNPP-DTC_Peters
  NNPP-DTC_Peters
- NOER
  NOER
- On_Stereocontrol_in_Enantioselective_alpha-Chlorinations
  On_Stereocontrol_in_Enantioselective_alpha-Chlorinations
- On_Stereocontrol_in_Enantioselective_?-Chlorinations
  On_Stereocontrol_in_Enantioselective_?-Chlorinations
- On_Stereocontrol_in_Enantioselective_?-Chlorinations
  On_Stereocontrol_in_Enantioselective_?-Chlorinations
- On_Stereocontrol_in_Enantioselective_?-Chlorinations
  On_Stereocontrol_in_Enantioselective_?-Chlorinations
- On_Stereocontrol_in_Enantioselective_?-Chlorinations
  On_Stereocontrol_in_Enantioselective_?-Chlorinations
- On_Stereocontrol_in_Enantioselective_?-Chlorinations
  On_Stereocontrol_in_Enantioselective_?-Chlorinations
- On_Stereocontrol_in_Enantioselective_?-Chlorinations
  On_Stereocontrol_in_Enantioselective_?-Chlorinations
- On_Stereocontrol_in_Enantioselective_?-Chlorinations
  On_Stereocontrol_in_Enantioselective_?-Chlorinations
- On_Stereocontrol_in_Enantioselective_?-Chlorinations
  On_Stereocontrol_in_Enantioselective_?-Chlorinations
- On_Stereocontrol_in_Enantioselective_?-Chlorinations
  On_Stereocontrol_in_Enantioselective_?-Chlorinations
- On_Stereocontrol_in_Enantioselective_?-Chlorinations
  On_Stereocontrol_in_Enantioselective_?-Chlorinations
- Oxo-carbonate_aminolysis
  Oxo-carbonate_aminolysis
- Palladium catalyzed stereospecific arylation of biocatalytically de-rived cyclic 1,3-dienes: Chirality transfer via a Heck-type mechanism. Supporting information.
  Heck_project
- Panowamycin_A
  Panowamycin_A
- Pd_chiral_C-H
  Pd_chiral_C-H
- PhCO2Na
  PhCO2Na
- (PhCO)2O
  (PhCO)2O
- pKa_of_dihydrogen_complexes
  pKa_of_dihydrogen_complexes
- POM-RhCp_-UiO67
  POM-RhCp_-UiO67
- Predicting_Ruthenium_Catalysed_Hydrogenation_Machine_Learning
  Predicting_Ruthenium_Catalysed_Hydrogenation_Machine_Learning
- Protein_redesign_for_light_harvesting
  Protein_redesign_for_light_harvesting
- protonated_adenine_fragmentation
  protonated_adenine_fragmentation
- PtOx_ceria_PtOx_FS
  PtOx_ceria_PtOx_FS
- Pt-single-atom-POMs
  Pt-single-atom-POMs
- 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
- RhcodCO3H
  RhcodCO3H
- RhCp-IL
  RhCp-IL
- Rh_lactonization_PTSB
  Rh_lactonization_PTSB
- Rh_solvent
  Rh_solvent
- Rh_Stay_or_Go
  Rh_Stay_or_Go
- RSSH_RSNO
  RSSH_RSNO
- Ru_CD
  Ru_CD
- Ru_Keppler_versus_NAMI
  Ru_Keppler_versus_NAMI
- SCO_Fe_III_Benchmarking
  SCO_Fe_III_Benchmarking
- Semibullvalene_from_cycloheptatrienes
  Semibullvalene_from_cycloheptatrienes
- Shape control in concave metal nanoparticles by etching
  The Pt surfaces with different HCl coverage.
- Sodium_mediated_Ferration
  Sodium_mediated_Ferration
- Stemara-13(14)-en-18-ol_and_Related_Natural_Products
  Stemara-13(14)-en-18-ol_and_Related_Natural_Products
- stereochem_Rh_carbenes
  stereochem_Rh_carbenes
- Stereodivergent_Zweifel_Olefination
  Stereodivergent_Zweifel_Olefination
- Stereoselectivity_in_actKR_variants
  Stereoselectivity_in_actKR_variants
- Stille_PdSn
  Stille_PdSn
- Strategic_Surrogate_
  Strategic_Surrogate_
- Styrene_Aziridination_with_Copper_Catalysts
  Styrene_Aziridination_with_Copper_Catalysts
- Substituted Ferrocenes
  Substituted Ferrocenes
- Sulfonylureas
  Sulfonylureas
- Supramolecular Coronation of Platinum(II) Complexes by Macrocycles: Structure, Relativistic Density Functional Theory Calculations, and Biological Effects
  Computational data collection
- TB
  TB
- Tellurium_C-F_Formal_Reductive_Elimination
  Tellurium_C-F_Formal_Reductive_Elimination
- Test_iochembd
  Test_iochembd
- The_Key_Role_of_the_Hemiaminal_Intermediate_in_the_Iron-Catalyzed Deaminative Hydrogenation of Amides
- Through_Bond_azabicyclononanes
  Through_Bond_azabicyclononanes
- TS13a
  TS13a
- TS2a
  TS2a
- TS2f
  TS2f
- TS5a
  TS5a
- TS6a
  TS6a
- TS7a
  TS7a
- TS7b
  TS7b
- Universal Scaling Relationships for the Rational Design of Molecular Water Oxidation Catalysts with Near-Zero Overpotential
  Calculations associated with the manuscript.
- Uranyl_vs_bisimido-Uranium(VI)
  Uranyl_vs_bisimido-Uranium(VI)
- X-Ray_SX_STM
  X-Ray_SX_STM
- ybtrensal
  ybtrensal
- zipped_input_3_layer_IP
  zipped_input_3_layer_IP