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.
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BSC host
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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 -
base_highT_benzannulations
base_highT_benzannulations -
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 -
BMC
BMC -
Bnd4_mechanism
Bnd4_mechanism -
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 -
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 -
cod
cod -
COF-Co_hydroboration
COF-Co_hydroboration -
Co_terp_silanes
Co_terp_silanes -
CoVFeFe
CoVFeFe -
Cr_indenyl2
Cr_indenyl2 -
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 -
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 -
EuOCl
EuOCl -
EuOCl_surfaces
EuOCl_surfaces -
FeMes-agostic
FeMes-agostic -
FePO4_HCl_adsorption
FePO4_HCl_adsorption -
FePO4_HX_oxidation
FePO4_HX_oxidation -
G1_other
G1_other -
G1_triazoles
G1_triazoles -
G4_Monoterpenes
G4_Monoterpenes -
graphene_clusters
graphene_clusters -
graphene_clusters_
graphene_clusters_ -
H2O
H2O -
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 -
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 -
KNbO3_epitaxial
KNbO3_epitaxial -
Li4EPc
Li4EPc -
Li4EPc_electride
Li4EPc_electride -
Li4EPc_ELECTRIDE
Li4EPc_ELECTRIDE -
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 -
ML_to_GVL_on_UiO66
ML_to_GVL_on_UiO66 -
Mo3S4_benchmark_2020
Mo3S4_benchmark_2020 -
MoS2
MoS2 -
NaHCO3
NaHCO3 -
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 -
Panowamycin_A
Panowamycin_A -
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 -
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_solvent
Rh_solvent -
Rh_Stay_or_Go
Rh_Stay_or_Go -
RSSH_RSNO
RSSH_RSNO -
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 -
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 -
Test_iochembd
Test_iochembd -
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) -
ybtrensal
ybtrensal -
zipped_input_3_layer_IP
zipped_input_3_layer_IP
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