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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
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Method(s)
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Energy
Solv.
Vibr.
Orb.
18-Oct-2017
/Solvent_Toluene/Reactants/Diol Diol
González Fabra, Joan
ADF; 2016
Single point
DFT
TZ2P
-
18-Oct-2017
/Solvent_Toluene/TS_CC TS_CC
González Fabra, Joan
ADF; 2016
Single point
DFT
TZ2P
-
18-Oct-2017
/Solvent_Toluene/Chelate_Diol Chelate_Diol
González Fabra, Joan
ADF; 2016
Single point
DFT
TZ2P
-
18-Oct-2017
/Solvent_Toluene/Alk_Isom Alk_Isom
González Fabra, Joan
ADF; 2016
Single point
DFT
TZ2P
-
18-Oct-2017
/Solvent_Toluene/Product Product
González Fabra, Joan
ADF; 2016
Single point
DFT
TZ2P
-
18-Oct-2017
/Solvent_Toluene/IC_HLigand IC_HLigand
González Fabra, Joan
ADF; 2016
Single point
DFT
TZ2P
-
18-Oct-2017
/Solvent_Toluene/V2_O2 V2_O2
González Fabra, Joan
ADF; 2016
Single point
DFT
TZ2P
-
18-Oct-2017
/Solvent_Toluene/IC_HOax IC_HOax
González Fabra, Joan
ADF; 2016
Single point
DFT
TZ2P
-
18-Oct-2017
/Solvent_Toluene/IC IC
González Fabra, Joan
ADF; 2016
Single point
DFT
TZ2P
-
12-Dec-2016
/Al6Cr6_models/Cr3_2_1 Cr3_2_1a
Bandeira, Nuno
ADF; 2013; 01
Single point
DFT
-
-
Results 11-20 of 641 (Search time: 0.003 seconds).
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Author
176
Garay Ruiz, Diego
117
Petrus, Enric
112
Serapian, Stefano
69
Bandeira, Nuno
64
González Fabra, Joan
52
Melgar, Dolores
23
Segado, Mireia
22
Villar-Yanez, Alba
6
Nicaso, Marco
Subject
198
DFT
89
hafnium
89
titanium
89
transition metal catalysis
87
carbonate decomposition
87
implicit solvent
87
organocatalysis
87
peroxide decomposition
87
peroxyformate
75
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517
ADF
89
Orca
29
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6
AMS
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313
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145
PBE
87
DLPNO-CCSD(T)
32
SAOP
26
BP86
25
CASSCF
24
CASPT2
6
OPBE
3
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3
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