Skip navigation
ioChem-BD Browse
Browse
Communities
& Collections
Browse Items by:
Issue Date
Author
Title
Subject
Sign on to:
Create module
Browse module
Receive email
updates
Edit Profile
Search on Browse module
Search
Barcelona Supercomputing Center
Search
Search:
All of Browse
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
Current filters:
Title
Author
Subject
Date Issued
Calculation type
Program name
Method
Basis
Formula
Equals
Contains
ID
Not Equals
Not Contains
Not ID
Title
Author
Subject
Date Issued
Calculation type
Program name
Method
Basis
Formula
Equals
Contains
ID
Not Equals
Not Contains
Not ID
Title
Author
Subject
Date Issued
Calculation type
Program name
Method
Basis
Formula
Equals
Contains
ID
Not Equals
Not Contains
Not ID
Start a new search
Add filters:
Use filters to refine the search results.
Title
Author
Subject
Date Issued
Calculation type
Program name
Method
Basis
Formula
Equals
Contains
ID
Not Equals
Not Contains
Not ID
previous
1
2
3
4
5
6
7
...
8
next
Item hits:
Preview
Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
21-Jun-2023
/Functional_Effect/Explicit_Counterions/M=_Fe(III_II) K5_AsW11Fe(H2O)O39
Thompson, Jake
AMS; 2021.106; r99350
Geometry optimization
PBE
-
-456.990956; eV
21-Jun-2023
/Functional_Effect/Explicit_Counterions/M=Mn(III_II) K6_GeW11Mn(H2O)O39
Thompson, Jake
AMS; 2021.106; r99350
Geometry optimization
PBE
-
-463.407619; eV
21-Jun-2023
/Functional_Effect/Explicit_Counterions/M=Mn(III_II) K7_BW11Mn(H2O)O39
Thompson, Jake
AMS; 2021.106; r99350
Geometry optimization
PBE
-
-472.125380; eV
21-Jun-2023
/Functional_Effect/Explicit_Counterions/M=Mn(III_II) K5_SiW11Mn(H2O)O39
Thompson, Jake
AMS; 2021.106; r99350
Geometry optimization
PBE
-
-466.241649; eV
21-Jun-2023
/Functional_Effect/Explicit_Counterions/M=Mn(III_II) K6_SiW11Mn(H2O)O39
Thompson, Jake
AMS; 2021.106; r99350
Geometry optimization
PBE
-
-469.700518; eV
21-Jun-2023
/Functional_Effect/Explicit_Counterions/M=Mn(III_II) K6_BW11Mn(H2O)O39
Thompson, Jake
AMS; 2021.106; r99350
Geometry optimization
PBE
-
-469.081302; eV
21-Jun-2023
/Functional_Effect/Anionic_Model/M_=_Ru(III_II) GeW11Ru-II-(H2O)O39_6-
Thompson, Jake
AMS; 2021.106; r99350
Geometry optimization
PBE
-
-466.141229; eV
21-Jun-2023
/Functional_Effect/Explicit_Counterions/M=Mn(III_II) K5_GeW11Mn(H2O)O39
Thompson, Jake
AMS; 2021.106; r99350
Geometry optimization
PBE
-
-459.751304; eV
21-Jun-2023
/Functional_Effect/Anionic_Model/M=_Co(III_II) SiW11Co-III-(H2O)O39_5-
Thompson, Jake
AMS; 2021.106; r99350
Geometry optimization
PBE
-
-468.541372; eV
21-Jun-2023
/Functional_Effect/Anionic_Model/M=_Co(III_II) SiW11Co-II-(H2O)O39_6-
Thompson, Jake
AMS; 2021.106; r99350
Geometry optimization
PBE
-
-472.775346; eV
Results 31-40 of 71 (Search time: 0.001 seconds).
Discover
Subject
55
Density functional calculations
55
Redox chemistry
16
Polyoxometalates
16
Redox Potential
Calculation type
71
Geometry optimization
