ioChem-BD Browse module - communities
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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10_herbicides
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12_herbicides
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13_herbicides
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14_herbicides
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15_herbicides
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18_herbicides
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19_herbicides
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1a
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1O2_Furan_Addn
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22_herbicides
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23_herbicides
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24_herbicides
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27_herbicides
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28_herbicides
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29_herbicides
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2a
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2_herbicides
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30_herbicides
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31_herbicides
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32_herbicides
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33_herbicides
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34_herbicides
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3_herbicides
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zip file for 3-layer input for IP calculation of A-T base pair
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3_layer_IP
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3-layer_QMMM_input
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4a
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4_herbicides
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5a
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5_herbicides
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5_herbicides_triazines
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6a
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6_herbicides
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7a
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7a_
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8a
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8a_
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9_herbicides
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A5_Fungicide
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Abe_cycloaddition
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AC3-Trityl_Cations_FIAs
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Actinide_Molybdenum_Chalcogenide_Clusters
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adsorbed-co218-cu
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adsorbed_CO2_on_Cu
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A_Fungicide
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AgCu
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AIMD_on_2Pd-CeO2
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aimel-db
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Alcohol_Oxidation
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Aldol_UiO-66
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Alizarin
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alkene_isomerisation
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Allylidene-5(4H)-oxazolones
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Altemicidin_3_+_2
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Amide_5+2
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Ammonia_Borane_Dehydrogenation
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Amorphous_organic_cage_forming_self-standing_membranes
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Ancient_Collagen
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Anionic_SCO
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ANTIAROMATIC_DIRADICALS
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Aq_Ox_Biomass-Burning_Furans_by_Singlet_Oxygen
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Article
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artratovirenols
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ASO
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atomic_space
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Au40
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Au8Pt
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ausr
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Azide_reduction
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Azorellolide
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B12X11NH3
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B1_benzimidazoles
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B6X5_(-)_and_B10X9_(-)
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Barbaralyl_Cation
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Barbaralyl_Cation_Benchmark
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Barbaralyl_Cation_Benchmark
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base_highT_benzannulations
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BCB_SF5
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BCB_SF5_article_SI
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BCF_Cyclopropenium
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Benzylpyridinium_Thermometer_Ion_Fragmentation
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beta_H_elimination_NHC_vs_CAAC
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B_Fungicides
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BH-NBH
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Bimetallic_CO2_SBQT2021
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Bimetallic_coordination
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Binary_Cu-based_catalyst
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bis-(2-thiopyrimidine)_derivatives
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BMC
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Bnd4_mechanism
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boryl_radical_library
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C1-CO2coupling
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C1_Fungicide
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C2_Fungicide
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C3_Fungicide
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C4_C8_Fungicide
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CaB6 and YbB6 hexaborides (CASSCF/MRCI)
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Calculation_Log
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Carbonazidate_Initiated_Cascade_Reactions
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Cargill_rearrangements
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catalyst_evaluator
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Catalytic_mechanism_and_endo-to-exo
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CBS-QB3_Monoterpenes
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CeO2_-_C2H4_oxychlorination
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ceria_reduction_many-electron_correlation
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Cerium,Praseodymium,Neodymium
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CF_Bond_Formation
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C-H_activation_by_NCI
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Chem__Eur__J_
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Chiral_Proton_Organocatalysis
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Chiroptically_active_1D_ultrathin_AuAg_nanostructures
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Chromophore_dimers_via_designed_proteins
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cis-trans
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Cl_effect_on_FUR_selectivity
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cleistantha-8,12-diene
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CO
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CO2
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Uranium_(VI)_CO2_activation
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CO2-methanation-on-Ru_CeO2
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CO2RR_using_imidazolium_modified_ZnSe_QDs
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CO2@ZrO2___CO2@Ca-ZrO2
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CO_Au_CeO2
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Co_CH_functionalization
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cod
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COF-Co_hydroboration
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CoFe-TMP2
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Co_ipso
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Collagen_Stability
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CoMnOx
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Computation_of_31P_Chemical_Shifts_in_Polyoxotungstates_
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COOH_and__OCHO_on_Metal_electrode
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Supporting information for Quantum Chemical Calculations
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Co_terp_silanes
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CoVFeFe
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Cr
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Creating_under_Coordinated_Dual-Atom_Sites_on_CeO2_for_CO2RR
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Cr_indenyl2
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cubanes
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Cu-Ce-UiO-67
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Cu_chiral-solvents
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Cu-CO2
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DFT Calculations (VASP): Model System and Reaction Mechanism
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CuO
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Cu-O-P_acetylene_hydrochlorination
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b3d3-calculations
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Cyclic_POV
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CHE233_Sym_Examples
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DA_Rh_carbenes
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DART_Pd_Ni_intermediate
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datacor
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DataCor-Dimers
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Data_for_Electrochemical_Nickel_Catalyzed_Alkylation
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Data_for_Site-Selective_Gold_Catalyzed_Alkylation
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def_c60_eneyne
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descroptor
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DETA
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DFO_complexes
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DFT_calculations
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Zn(II) complexes with 2-acetyl-6-bromopyridine-Girard_T
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Ag(I) and Au(III) complexes with miconazole
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DFT_data
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D_Fungicide
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Diaminoalkane_B12F12(2-)_clusters
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Dataset supporting DOI: 10.1002/chem.202302089
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Dioxomolybdenum_catalyzed_nitrobenzyl_to_aniline_mechanism
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DIPyPBu3_Adduct
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Direct_Synthesis_of_Polyesterether_from_Ethylene_glycol
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dithiols_project
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Divergent_Stereochemical_Outcomes
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Droplet_Reactions_and_Ion_Soft-Landing
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Drover_OA
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Drover_OA_Paper
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dy10-cluster
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dy10-cluster
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Dyotropic_Rearrangement_Dioxabicyclo_4_2_1_nonanone
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dy-reactivity
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EaOC_EeOC
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EDA
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E_Fungicides
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Electrification_of_a_Milstein-type_Catalyst
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electrochemical_hydrogenation_of_acetophenone
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Electro_CNRR
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EMSI_Pt8_CeO2_111
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enzyme_cycloaddition
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Enzyme_cycloaddition
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Ethane_oxyhalogenation_on_FePO4
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EthylAcetate_IonChemistry
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EtZnBr3_2-
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eunciellane
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Eunicellane
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Eunicellane-Derived_Diterpenes
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EuOCl
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EuOCl_surfaces
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example
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Excitonic_coupling_in_an_artificial_protein
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Fe2_MOCs
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Fe_III_Ligand_Tuning
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FeMes-agostic
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FePO4_HCl_adsorption
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FePO4_HX_oxidation
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Fe-Si_complexes_for_hydrogenation
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F_Fungicides
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Form_NAD
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Fragment_Ions_Coordination_Polymers
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Fulgides_Smart_Surfaces
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G02
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G1_insecticides
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G1_other
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G1_triazoles
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G2-G4_Fungicide
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G2_insecticides
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G4_insecticides
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G4_Monoterpenes
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Gas_adsoprtion_WS2_ML
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Generation_and_Reactivity_of_B12I8SCN
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Giese_Chem
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Glycothiohexidea
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Gold-scrambling-CCvsCI
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graphene_clusters
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graphene_clusters_
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GreenPhos
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Grotjahn_zipper_butene_rxn
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Gu_2022_CoPc_rxn
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H2O
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H3O2+_C6H6
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Hafnium_oxo_clusters
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Halogen_bonding
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h_borrowing_alkylation
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H_Diffusion_in_nickel_oxy_hydroxide
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heavytunnel
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Hemin_and_hemin_derivatives
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HF@C60_and_(HF)2@C60
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Hf_co_polymerization_pub
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HFIP_activation_paper
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H_fungicide
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High_entropy_alloy_quantum_dots_（HEA-QDs）
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Higher-Order-2TT_Testset
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Highly_Selective_Hydrogenation_of_Amides_Catalysed_by_a
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High-throughput_Analysis_of_Forsterite-Formaldehyde_Interactions
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HiKE_cluster_sizes
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hmim_HSO4
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Homogeneous_Reforming_of_Aqueous_Ethylene_Glycol
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Humulone_Neutralization_and_Tautomerization
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Hydrated_sulfate
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hydrodefluorination
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Ian_vitrimers
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ICIQ
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I_Fungicides
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iminium-ion-2+2-photocycloaddition
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indole_cyclopeptide
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Indole_Onium_Ylides
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Influence_of_Cys_Concentration_on_Binding_Mode_of_CdSe_CdS_QDs
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input_files_for_3_layer_IP
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Interaction_of_metal_complex_phthalocyanines_with_CO2
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iochem_mol_sub
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IP_files
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IP_input_
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Ipso_C-C_bond_functionalisation
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ir-c13o2-cu
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Iridium_polyhydride_complexes
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json2orca
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ketomemicin_C-418
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Ketoreduction_in_the_actACP_actKR_complex
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Kinetics_DMS_clustering
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KNbO3_epitaxial
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Lamb_monomers
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Li4EPc
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Li4EPc_electride
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Li4EPc_ELECTRIDE
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li_calix3pyrrole
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Ligand_Substituent_Effects_Polyoxometalates
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Li_manifold
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Li_NMR
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LS
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M06-2X_Cations
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M06-2X_Monoterpenes
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M06-2X_Transition_States
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M06L_6-31G(d)
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Mechanism_FC_in_TM_complexes
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Merging_Electronics_with_Reactivity
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Metallo-Organic_Electride_Li4EPc
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M_Fungicides
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MinisciBP1
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ML_to_GVL_on_UiO66
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Mn_Macrocyclic_Complexes
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Mo3S4_benchmark_2020
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MobCal-MPI
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Accelerated Hydrolysis Rate in Polyurethanes that incorporate Polydimethylsiloxane (PDMS
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monobenzopentalenes
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MoS2
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NaB
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NaBorylation
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NaCo_bimetallic_species_and_square_planar_complexes
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NaFe_AOC
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NaFe_complexes
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NaFe_donors
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NaHCO3
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Na_mediated_cobaltallation
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Na_mediated_ferration
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Neo-functionalized_quinoa_2,3-oxidosqualene_cyclases
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NH3_Decomposition
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NHCSe_diazo
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Ni3InN
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Ni_bpy_on_surfaces
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Ni-catalyzed_carbonylation_with_CO2
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Ni_cat_C-chalcogen_coupling
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Ni_cat_C-chalcogen_coupling
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Nickel-fluoride_complexes
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Nickel_Pyridine
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Photocatalytic CO2 reduction by Ni-Keggin using Rubpy3 as photosensityzer and TEOA as electron sacrifitial donnor
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Ni-halides
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NiOOH
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Nitrate_Add
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nitrate_reduction
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Nitrite_reduction
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nitrite-red
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Nitrobenzyl_to_aniline_reduction_mechanism
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NNP_Cu_O
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NNPP-DTC_Peters
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NOER
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NORR
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Novel_Secondary_Structures
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Olivine-catalyzed_sugar_synthesis
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O_-MoO3-x
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On_Stereocontrol_in_Enantioselective_alpha-Chlorinations
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On_Stereocontrol_in_Enantioselective_?-Chlorinations
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On_Stereocontrol_in_Enantioselective_?-Chlorinations
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On_Stereocontrol_in_Enantioselective_?-Chlorinations
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On_Stereocontrol_in_Enantioselective_?-Chlorinations
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On_Stereocontrol_in_Enantioselective_?-Chlorinations
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On_Stereocontrol_in_Enantioselective_?-Chlorinations
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On_Stereocontrol_in_Enantioselective_?-Chlorinations
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On_Stereocontrol_in_Enantioselective_?-Chlorinations
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On_Stereocontrol_in_Enantioselective_?-Chlorinations
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On_Stereocontrol_in_Enantioselective_?-Chlorinations
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Organo-Zirconium_alkane_hydrogenolysis
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Oxidized_Ag_Nanoparticles
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Oxidopyrylium_Bifurcation
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Oxo-carbonate_aminolysis
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Oxydifluoromethylation
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P07_List
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P08_PdAllyl
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P13_Terpene
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P8_Fungicide
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PAH-dehydrogenated
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PAH-dehydrogenated
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Panowamycin_A
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PCET
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Pd_Anullation_Nmethoxy_Amides
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Pd_chiral_C-H
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Pd_radicals_dataset_final
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PdZn_nanoparticles
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pentanuclear
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Peptide_Functionalization_with_Fragment_Ions
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PeriMech
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periselectivity
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Periselectivity_35
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P_Fungicide
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PhCO2Na
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(PhCO)2O
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pKa_of_dihydrogen_complexes
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Polycyclic_Skeletal_Diversity
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PolyhalogenatedPhenol_Mediated_Reduction
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POM_geometry_optimisations
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POM_geometry_optimisations_part2
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POM-RhCp_-UiO67
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POMzites
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Predicting_Ruthenium_Catalysed_Hydrogenation_Machine_Learning
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Preferential_Solvation_DMS
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Protein_redesign_for_light_harvesting
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protonated_adenine_fragmentation
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proton_sandwich
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proton_sandwich
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Proton_transfer_between_carboxylates
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PT3_g-tensors
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Pt(II)_coordination_compounds_and_cucurbituril_CB_7
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PtNiZr_trimetallic_NP
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PtOx_ceria_PtOx_FS
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Pt-single-atom-POMs
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PTSSI
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PtW6-HER
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PtW6-HER-data
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PubChemDFT
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pyrone_5+2_cycloaddition
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Rational_Design_of_Co_Catalysts_for_the_Deaminative_Hydrogenat
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Reducing_Systematic_Uncertainty_in_Computed_Redox_Potentials
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Some Old and New Chemistry of 1,3-Bis(dimethylamino)-2-azapentalene
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RhAu_Rf_Cl_Exchange
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Rh_carbacycle
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RhCH
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Rh_CHCR
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RhcodCO3H
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RhCp-IL
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Rhenium_tricarbonyl_+_L1
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Rh_lactonization_PTSB
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Rhodium_benzene_carbonylation
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Rh_solvent
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Rh_Stay_or_Go
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Ricardo_Garcia
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Rina
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RSSH_RSNO
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Ru_CD
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RuC_design
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Ru_cyclopropanol
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Ru_Keppler_versus_NAMI
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sandwich
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SCO_Fe_III_Benchmarking
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SCREENING_M2M_CHA_SI
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Secondary_structures_discovery
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Semibullvalene_from_cycloheptatrienes
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SF5_SF4CF3_Staffane
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The Pt surfaces with different HCl coverage.
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SI
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sifsix-3-zn
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sigma_complex_stabiltiy
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silyloxypyrone_5+2
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Sodium_mediated_Ferration
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Sohl_2023_IDH1
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Solvation
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Spiroheptadiyl_Rearrangements
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SQM_UiO-66
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Stemara-13(14)-en-18-ol_and_Related_Natural_Products
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stereochem_Rh_carbenes
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Stereodivergent_Zweifel_Olefination
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Stereoselectivity_in_actKR_variants
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Stille_PdSn
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Strategic_Surrogate_
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Styrene_Aziridination_with_Copper_Catalysts
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Substituted Ferrocenes
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Sulfonylureas
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Sulfonylureas_deprotonated
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t7h_bis
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t7h_def
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TB
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TD-DFT_Nucleobases_and_nucleobase_analogues
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Tellurium_C-F_Formal_Reductive_Elimination
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Telomerization_of_δ-lactones
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TEMPOH
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test
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test
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test
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TFG-AlbaMiguelCrespo-Dyes
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TFG-AlbaMiguelCrespo-VSEPR
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THC_Separation
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Through_Bond_azabicyclononanes
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Ti_DOTA
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Triazolide_Project
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Tricyclic_benzene
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Tripeptides_MassSpec
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triplet_energies_nitrogen_radical_precursors
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Truncated
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TS13a
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TS2a
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TS2f
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TS5a
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TS6a
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TS7a
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TS7b
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Tsuji-Trost_Asymmetric_Alkylation
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Tunnelling_Splitting
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Tunnelling_Splitting_SI
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UiO-66_DFs
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Calculations associated with the manuscript.
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unknown_Fungicides
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unknown_herbicides
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unsupported-uranium-arene
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Uranyl_vs_bisimido-Uranium(VI)
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v2
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Vanadyl_and_Uranyl_Complexes
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Vanillin_benchmark
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Venkata_Rohit_Punyapu
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Volatile_Lanthanide_Complexes
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wacker-oxidation
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X-Ray_SX_STM
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ybtrensal
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zipped_input_3_layer_IP
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Zr6-cluster
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ZrMOP-NH2-PCET
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ZrMOP-POM
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