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Barcelona Supercomputing Center
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BSC host
10_herbicides
12_herbicides
13_herbicides
14_herbicides
15_herbicides
18_herbicides
19_herbicides
1a
22_herbicides
23_herbicides
24_herbicides
27_herbicides
28_herbicides
29_herbicides
2a
2_herbicides
30_herbicides
31_herbicides
32_herbicides
33_herbicides
34_herbicides
3_herbicides
3-layer input for IP calculation of A-T base pair
3_layer_IP
3-layer_QMMM_input
4a
4_herbicides
5a
5_herbicides
5_herbicides_triazines
6a
6_herbicides
7a
7a_
8a
8a_
9_herbicides
A5_Fungicide
AB1-Hard_and_soft_electrons_and_holes
Abe_cycloaddition
adsorbed-co218-cu
adsorbed_CO2_on_Cu
A_Fungicide
AgCu
AIMD_on_2Pd-CeO2
aimel-db
Alcohol_Oxidation
Alizarin
alkene_isomerisation
Allylidene-5(4H)-oxazolones
Altemicidin_3_+_2
Amide_5+2
Ammonia_Borane_Dehydrogenation
Amorphous_organic_cage_forming_self-standing_membranes
Anionic_SCO
ANTIAROMATIC_DIRADICALS
Article
artratovirenols
ASO
atomic_space
Au40
Au8Pt
ausr
Azide_reduction
B1_benzimidazoles
B6X5_(-)_and_B10X9_(-)
base_highT_benzannulations
BCB_SF5
BCB_SF5_article_SI
BCF_Cyclopropenium
Benchmark DFT calculations of 13C NMR chemical shifts of the natural antimalarial compounds with a new basis set 3z- S
Benzylpyridinium_Thermometer_Ion_Fragmentation
beta_H_elimination_NHC_vs_CAAC
B_Fungicides
BH-NBH
Bimetallic_CO2_SBQT2021
Bimetallic_coordination
Binary_Cu-based_catalyst
BMC
Bnd4_mechanism
C1-CO2coupling
C1_Fungicide
C2_Fungicide
C3_Fungicide
C4_C8_Fungicide
CaB6 and YbB6 hexaborides (CASSCF/MRCI)
Calculation_Log
Carbonazidate_Initiated_Cascade_Reactions
Cargill_rearrangements
Catalytic_mechanism_and_endo-to-exo
CBS-QB3_Monoterpenes
CD-Scientific Report
CeO2_-_C2H4_oxychlorination
ceria_reduction_many-electron_correlation
Cerium,Praseodymium,Neodymium
CF_Bond_Formation
Chem__Eur__J_
Chiral_Proton_Organocatalysis
Chiroptically_active_1D_ultrathin_AuAg_nanostructures
Chromophore_dimers_via_designed_proteins
cis-trans
Cl_effect_on_FUR_selectivity
cleistantha-8,12-diene
CO
CO2
CO2 conversion to phenyl isocyanates by uranium(VI) bis(imido) complexes
CO2-methanation-on-Ru_CeO2
CO2RR_using_imidazolium_modified_ZnSe_QDs
CO2@ZrO2___CO2@Ca-ZrO2
CO_Au_CeO2
Co_CH_functionalization
cod
COF-Co_hydroboration
CoFe-TMP2
Co_ipso
Collagen_Stability
CoMnOx
Computation_of_31P_Chemical_Shifts_in_Polyoxotungstates_
COOH_and__OCHO_on_Metal_electrode
Cooperative metal sites inside the Cu(TDPAT) MOF
Co_terp_silanes
CoVFeFe
Cr
Creating_under_Coordinated_Dual-Atom_Sites_on_CeO2_for_CO2RR
Cr_indenyl2
cubanes
Cu-Ce-UiO-67
Cu-CO2
Cu_Mo2CTx
CuO
Cu-O-P_acetylene_hydrochlorination
Cu/Pd-cocatalyzed four-component borocarbonylation
D2d
DA_Rh_carbenes
datacor
DataCor-Dimers
Data_for__Deciphering Nitroaromatics Reduction:Theoretical Insights into DioxomolybdenumCatalysis with Biomass-Derived Pinacol
Dataset – Untangling Cooperative Effects of Pyridinic and Graphitic Nitrogen Sites at Metal-Free N-Doped Carbon Electrocatalysts for the Oxygen Reduction Reaction
def_c60_eneyne
descroptor
DFO_complexes
DFT_calculations
DFT computational Data for: "Synergy of Experimental and Computational Chemistry: Structure and Biological Activity of Zn(II) Hydrazone Complexes"
DFT_data
DFT Data for New Fluorinated Biphenyl Phosphine Ligands for Accelerated [Au(I)]-Catalysis
DFT Data: The Influence of Phosphorus Substituents on the Structures and Solution Speciation of Trivalent Uranium and Lanthanide Phosphinodiboranates
D_Fungicide
Diiminium Nucleophile Adducts are Stable and Convenient Strong Lewis Acids
Dioxomolybdenum_catalyzed_nitrobenzyl_to_aniline_mechanism
DIPyPBu3_Adduct
Discerning Activity and Inactivity in Earth‐Abundant Molecular Oxygen Evolution Catalysts
dithiols_project
Divergent_Stereochemical_Outcomes
Droplet_Reactions_and_Ion_Soft-Landing
Drover_OA
Drover_OA_Paper
Dyotropic_Rearrangement_Dioxabicyclo_4_2_1_nonanone
dy-reactivity
EaOC_EeOC
E_Fungicides
Electrification_of_a_Milstein-type_Catalyst
electrochemical_hydrogenation_of_acetophenone
Electro_CNRR
EMSI_Pt8_CeO2_111
enzyme_cycloaddition
Enzyme_cycloaddition
Ethane_oxyhalogenation_on_FePO4
EthylAcetate_IonChemistry
eunciellane
Eunicellane
Eunicellane-Derived_Diterpenes
EuOCl
EuOCl_surfaces
Excitonic_coupling_in_an_artificial_protein
Fe_III_Ligand_Tuning
FeMes-agostic
FePO4_HCl_adsorption
FePO4_HX_oxidation
Fe-Si_complexes_for_hydrogenation
F_Fungicides
Form_NAD
Fragment_Ions_Coordination_Polymers
Fundamental insights and rational design of low-cost polyoxometalates for the oxygen evolution reaction
G02
G1_insecticides
G1_other
G1_triazoles
G2-G4_Fungicide
G2_insecticides
G4_insecticides
G4_Monoterpenes
Gas_adsoprtion_WS2_ML
Generation_and_Reactivity_of_B12I8SCN
Giese_Chem
Glycothiohexidea
Gold-scrambling-CCvsCI
graphene_clusters
graphene_clusters_
GreenPhos
Grotjahn_zipper_butene_rxn
Gu_2022_CoPc_rxn
H2O
H3O2+_C6H6
Hafnium_oxo_clusters
Halogen_bonding
H_Diffusion_in_nickel_oxy_hydroxide
heavytunnel
Hemin_and_hemin_derivatives
HF@C60_and_(HF)2@C60
HFIP_activation_paper
H_fungicide
Higher-Order-2TT_Testset
Highly_Selective_Hydrogenation_of_Amides_Catalysed_by_a
High-throughput_Analysis_of_Forsterite-Formaldehyde_Interactions
High-Throughput Screening and Rational Design to Drive Discovery in Molecular Water Oxidation Catalysis
HiKE_cluster_sizes
Homogeneous_Reforming_of_Aqueous_Ethylene_Glycol
Humulone_Neutralization_and_Tautomerization
Hydrated_sulfate
Ian_vitrimers
ICIQ
I_Fungicides
indole_cyclopeptide
Indole_Onium_Ylides
Influence_of_Cys_Concentration_on_Binding_Mode_of_CdSe_CdS_QDs
input_files_for_3_layer_IP
iochem_mol_sub
IP_files
IP_input_
Ipso_C-C_bond_functionalisation
ir-c13o2-cu
Iridium_polyhydride_complexes
ketomemicin_C-418
Ketoreduction_in_the_actACP_actKR_complex
Kinetics_DMS_clustering
KNbO3_epitaxial
Lamb_monomers
Li4EPc
Li4EPc_electride
Li4EPc_ELECTRIDE
li_calix3pyrrole
Ligand_Substituent_Effects_Polyoxometalates
Li_NMR
LS
M06-2X_Cations
M06-2X_Monoterpenes
M06-2X_Transition_States
M06L_6-31G(d)
Mechanism_FC_in_TM_complexes
Merging_Electronics_with_Reactivity
Metallo-Organic_Electride_Li4EPc
M_Fungicides
MinisciBP1
ML_to_GVL_on_UiO66
Mn_Macrocyclic_Complexes
Mo3S4_benchmark_2020
MobCal-MPI
Models of Polymer Hydrolysis
monobenzopentalenes
MoS2
NaB
NaBorylation
NaCo_bimetallic_species_and_square_planar_complexes
NaFe_AOC
NaFe_complexes
NaFe_donors
NaHCO3
Na_mediated_cobaltallation
Na_mediated_ferration
Neo-functionalized_quinoa_2,3-oxidosqualene_cyclases
NH3_Decomposition
Ni_bpy_on_surfaces
Ni-catalyzed_carbonylation_with_CO2
Nickel_Pyridine
Ni-disubstituted sandwich Keggin dimer for CO2 photoreduction
Ni-halides
NiOOH
Nitrate_Add
nitrate_reduction
Nitrite_reduction
Nitrite reduction by copper(II) complex
Nitrobenzyl_to_aniline_reduction_mechanism
NNP_Cu_O
NNPP-DTC_Peters
NOER
Novel_Secondary_Structures
Olivine-catalyzed_sugar_synthesis
O_-MoO3-x
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
Organo-Zirconium_alkane_hydrogenolysis
Oxidized_Ag_Nanoparticles
Oxo-carbonate_aminolysis
Oxydifluoromethylation
P07_List
P08_PdAllyl
P8_Fungicide
Palladium catalyzed stereospecific arylation of biocatalytically de-rived cyclic 1,3-dienes: Chirality transfer via a Heck-type mechanism. Supporting information.
Panowamycin_A
Pd_Anullation_Nmethoxy_Amides
Pd_chiral_C-H
Pd_radicals_dataset_final
PdZn_nanoparticles
pentanuclear
PeriMech
periselectivity
Periselectivity_35
P_Fungicide
PhCO2Na
(PhCO)2O
pKa_of_dihydrogen_complexes
Polycyclic_Skeletal_Diversity
PolyhalogenatedPhenol_Mediated_Reduction
POM_geometry_optimisations
POM-RhCp_-UiO67
POMzites
Predicting_Ruthenium_Catalysed_Hydrogenation_Machine_Learning
Preferential_Solvation_DMS
Protein_redesign_for_light_harvesting
protonated_adenine_fragmentation
PT3_g-tensors
PtNiZr_trimetallic_NP
PtOx_ceria_PtOx_FS
Pt-single-atom-POMs
PtW6-HER
PtW6-HER-data
PubChemDFT
pyrone_5+2_cycloaddition
Rational_Design_of_Co_Catalysts_for_the_Deaminative_Hydrogenat
Reducing_Systematic_Uncertainty_in_Computed_Redox_Potentials
Revisiting Hafner’s Azapentalenes
RhAu_Rf_Cl_Exchange
RhCH
Rh_CHCR
RhcodCO3H
RhCp-IL
Rh_lactonization_PTSB
Rhodium_benzene_carbonylation
Rh_solvent
Rh_Stay_or_Go
Ricardo_Garcia
Rina
RSSH_RSNO
Ru_CD
RuC_design
Ru_cyclopropanol
Ru_Keppler_versus_NAMI
SCO_Fe_III_Benchmarking
SCREENING_M2M_CHA_SI
Secondary_structures_discovery
Semibullvalene_from_cycloheptatrienes
Shape control in concave metal nanoparticles by etching
SI
sifsix-3-zn
silyloxypyrone_5+2
Sodium_mediated_Ferration
Sohl_2023_IDH1
Solvation
SQM_UiO-66
Stemara-13(14)-en-18-ol_and_Related_Natural_Products
stereochem_Rh_carbenes
Stereodivergent_Zweifel_Olefination
Stereoselectivity_in_actKR_variants
Stille_PdSn
Strategic_Surrogate_
Styrene_Aziridination_with_Copper_Catalysts
Substituted Ferrocenes
Sulfonylureas
Sulfonylureas_deprotonated
Supramolecular Coronation of Platinum(II) Complexes by Macrocycles: Structure, Relativistic Density Functional Theory Calculations, and Biological Effects
t7h_bis
t7h_def
TB
TD-DFT_Nucleobases_and_nucleobase_analogues
Tellurium_C-F_Formal_Reductive_Elimination
Telomerization_of_δ-lactones
test
test
test
THC_Separation
The_Key_Role_of_the_Hemiaminal_Intermediate_in_the_Iron-Catalyzed Deaminative Hydrogenation of Amides
Through_Bond_azabicyclononanes
Ti_DOTA
Tripeptides_MassSpec
triplet_energies_nitrogen_radical_precursors
Truncated
TS13a
TS2a
TS2f
TS5a
TS6a
TS7a
TS7b
Tsuji-Trost_Asymmetric_Alkylation
UiO-66_DFs
Universal Scaling Relationships for the Rational Design of Molecular Water Oxidation Catalysts with Near-Zero Overpotential
unknown_Fungicides
unknown_herbicides
unsupported-uranium-arene
Uranyl_vs_bisimido-Uranium(VI)
v2
Vanadyl_and_Uranyl_Complexes
Vanillin_benchmark
Venkata_Rohit_Punyapu
Volatile_Lanthanide_Complexes
wacker-oxidation
X-Ray_SX_STM
ybtrensal
zipped_input_3_layer_IP
Zr6-cluster
ZrMOP-NH2-PCET
ZrMOP-POM
for
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13-Jan-2021
/W2-Substrate-Assisted-Mech/W2-0wat W2O8H4-pNPP-Reactants
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-8.86358257; Eh
13-Jan-2021
/W2-Substrate-Assisted-Mech/W2-2wat 2H2O+W2O8H4-pNPP-Products
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-9.91864576; Eh
13-Jan-2021
/W2-Substrate-Assisted-Mech/W2-3wat 3H2O+W2O8H4-pNPP-Reactants
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-10.47681385; Eh
13-Jan-2021
/No-Catalysis-Substrate-Assisted-Mech/4_water_extra_molecules p-NphenPhos-Prod+4wat
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-7.45864768; Eh
13-Jan-2021
/Mo2-Substrate-Assited-Mech/Mo2-1wat H2O+Mo-1W-Reactants
Sanchez-Gonzalez, Angel
ADF; 2018
Geometry optimization
BP86
TZP
-9.23485240; Eh
13-Jan-2021
/Mo2-Substrate-Assited-Mech/Mo2-0wat H2O+Mo-0W-Products
Sanchez-Gonzalez, Angel
ADF; 2018
Geometry optimization
BP86
TZP
-8.70022487; Eh
13-Jan-2021
/Mo2-Substrate-Assited-Mech/Mo2-4wat H2O+Mo-4w-Products
Sanchez-Gonzalez, Angel
ADF; 2018
Geometry optimization
BP86
TZP
-10.86833167; Eh
13-Jan-2021
/W2-Substrate-Assisted-Mech/W2-3wat 3H2O+W2O8H4-pNPP-Products
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-10.45792585; Eh
13-Jan-2021
/Mo5-2pNPP-Substrate-Assisted-Mech Mo5O15-2NPP-H20-PROD
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-16.04730087; Eh
13-Jan-2021
/Mo5-2pNPP-Substrate-Assisted-Mech FFM_NPPhydr_Mo5_Int2
Sanchez-Gonzalez, Angel
ADF; 2018
Geometry optimization
BP86
TZP
-15.98034334; Eh
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