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Institute of Chemical Research of Catalonia
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Bo Research Group
A Journey inside the U28 Nanocapsule
Alkali-Driven Disassembly and Reassembly of Molecular Niobium Oxide in Water
AlNb12
Al(x)Cr(y)_Keggin_oxos
A Metal-Free Synthesis of N-Aryl Carbamates under Ambient Conditions
Analysis of the interaction between Keplerate nanocapsules and their anionic ligands
Anderson-POMs
AnS2(2+)_cations
Aromatic_Amination_of_Lactones
Bisepoxyalcohol cyclization
Br catalyzed propylene carbonate formation
Calculations_GroupV
Carbonated Rings Acetylation and Isomerization Mechanism
Cs+ contac ion-pairing between hexaniobates and hexatantalates
d0 transition metal catalyzed sulfoxidation
Deciphering key intermediates
Depolymerization_Limonene_Carbonate
Disorder
Electronic Structure Studies on the Whole Keplerate Family
Elucidating Sulfide Activation Mode in Metal-Catalyzed Sulfoxidation Reactivity
Evaluation of the Catalytic Activity
Favourable_Martin
Fe(III) Keggin structures
Files_Kinetics_Polyoxotungstates
For_uploading
Group6_Calculations
Hierarchical self-assembly of polyoxometalate-based hybrids driven by metal coordination and electrostatic interactions: from discrete supramolecular species to dense monodisperse nanoparticles.
Hosoya_Reaction
Hydrogen_Evolution_Catalysis
Imine condensation with DRACO solvent model
Keggin & Dawson Decaborate Hybrids
Ketocarbonates_from_alkyne-diol_with_Silver-based_Catalyst (DavePhos_and_Silver_Acetate)
Lanthanide trimers
Master Thesis
Mechanistic Insights into the Carbon Dioxide-Cyclohexene Oxide Copolymerization reaction
Mechanistic Study on Limonene Oxide and Carbon Dioxide Copolymerisation
Mechanistic Study on the Photochemical Formation of Hydrogen and Uranyl Peroxide
Metadynamics
Mo2O2S2-based_thiosemicarbazones_complexes
Mo72Fe30_Calculations
Mo72Fe30 Keplerate encapsulating a PMo12 Keggin anion
Mo8O26_Calculations
Mo(I)_hydrogen_generation
Molecular basis for the recognition of higher fullerenes into ureidopyrimidinonecyclotriveratrylene self-assembled capsules
Molecular Motion and Conformational Interconversion of IrI·COD Included in Rebek’s Self-Folding Octaamide Cavitand
MTD_CO2_fixation
Ni_catalyzed_aryl_borylation_RM
Nucleation Mechanisms and Speciation of Metal Oxide Clusters
On the Performance of Group Additivity Methods for Predicting the Stability of Uranyl Complexes.
Organic batteries
out
Oxidative Carbon-Carbon Bond Cleavage by Vanadium Catalyst
Paper_Calculations
Paper_Mechanism
Paper_Mechanism
Peroxyformate
Photochromism and Dual-Color Fluorescence in a Polyoxometalate–Benzospiropyran Molecular Switch
Photoinduced_Mechanism
POMsDB
POMSimulator_GroupV
PorphyrinsCH-pi
Predicting the Aqueous Speciation and Nucleation Mechanisms of Vanadium, Niobium and Tantalum Isopolyanions (IPAs)
PrLn
Raman spectra of species observed during the formation of [Mo 132] Keplerates
Regio- and Stereoisomeric Formation of Bicyclic Organic Carbonates: DFT Studies
Regioselective Catalysis by the {Mo132} nanocapsule
Results_GroupV
Ru(tda)_on_carbon_nitride
Strategic capture of the {Nb7} polyoxometalate
Theoretical_Circular_Dichroism
Thermodynamic Stability of Heterodimetallic [LnLn’] Complexes
Unimolecular indole decomposition
Unlocking Phase Diagrams for Molybdenum and Tungsten Nanoclusters and Prediction of their Formation Constants
Yorimitsu_reaction
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Issue Date
Title
Author(s)
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Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
1-Mar-2023
/TransitionState_Calculations/lineal_h1w3o11_ts1 lineal_h1w3o11_ts1
Petrus, Enric
ADF; 2019; 302
Transition state
PBE
TZP
-
1-Mar-2023
/TransitionState_Calculations/h2w6o21_ts2 h2w6o21_ts2
Petrus, Enric
ADF; 2019; 302
Transition state
PBE
TZP
-
1-Mar-2023
/TransitionState_Calculations/h2w2o8_ts1 h2w2o8_ts1
Petrus, Enric
ADF; 2019
Transition state
PBE
TZP
-
1-Mar-2023
/TransitionState_Calculations/cyclic_h2w3o11_ts2 cyclic_h2w3o11_ts2
Petrus, Enric
ADF; 2019; 302
Transition state
PBE
TZP
-
1-Mar-2023
/TransitionState_Calculations/h2w6o23_ts1 h2w6o23_ts1
Petrus, Enric
ADF; 2019; 302
Transition state
PBE
TZP
-
1-Mar-2023
/TransitionState_Calculations/h2w4o14_ts2 h2w4o14_ts2
Petrus, Enric
ADF; 2019; 302
Transition state
PBE
TZP
-
1-Mar-2023
/TransitionState_Calculations/cyclic_h3w3o11_ts2 cyclic_h3w3o11_ts2
Petrus, Enric
ADF; 2019; 302
Transition state
PBE
TZP
-
1-Mar-2023
/TransitionState_Calculations/h2w6o21_ts1 h2w6o21_ts1
Petrus, Enric
ADF; 2019; 302
Transition state
PBE
TZP
-
1-Mar-2023
/TransitionState_Calculations/h2w5o17_ts2 h2w5o17_ts2
Petrus, Enric
ADF; 2019; 302
Transition state
PBE
TZP
-
1-Mar-2023
/TransitionState_Calculations/h3w2o8_ts2 h3w2o8_ts2
Petrus, Enric
ADF; 2019; 302
Transition state
PBE
TZP
-
Results 11-20 of 25 (Search time: 0.002 seconds).
Discover
Subject
16
Cluster compounds
16
Kinetics
16
Polyoxometalates
16
Tungsten
3
Actinides
3
Hydrogen Evolution Reaction
3
Photochemistry
3
Uranyl
Method
25
PBE
