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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
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
Br catalyzed propylene carbonate formation
Calculations_GroupV
Calculations_Mo72Fe30
Carbonated Rings Acetylation and Isomerization Mechanism
Cs+ contac ion-pairing between hexaniobates and hexatantalates
DavePhos_and_Silver_Acetate
Deciphering key intermediates
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
Group5_Calculations
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
Keggin & Dawson Decaborate Hybrids
LanthanideTrimers
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
Mo72Fe30_Calculations
Mo72Fe30_Calculations
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
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
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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Calculation type
Method(s)
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Solv.
Vibr.
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26-Nov-2021
/Circular_Dichroism CD_Center_of_Cluster_2_(R)
Villar-Yanez, Alba
ADF; 2019
Single point
SAOP
TZP
-
26-Nov-2021
/Circular_Dichroism CD_Center_of_Cluster_3_(R)
Villar-Yanez, Alba
ADF; 2019
Single point
SAOP
TZP
-
26-Nov-2021
/Circular_Dichroism CD_Center_of_Cluster_4_(R)
Villar-Yanez, Alba
ADF; 2019
Single point
SAOP
TZP
-
26-Nov-2021
/Circular_Dichroism CD_(S)-2,3-allenol
Villar-Yanez, Alba
ADF; 2019
Single point
SAOP
TZP
-
26-Nov-2021
/Circular_Dichroism CD_Center_of_Cluster_6_(S)
Villar-Yanez, Alba
ADF; 2019
Single point
SAOP
TZP
-
26-Nov-2021
/Circular_Dichroism CD_Center_of_Cluster_5_(S)
Villar-Yanez, Alba
ADF; 2019
Single point
SAOP
TZP
-
26-Nov-2021
/Circular_Dichroism CD_Center_of_Cluster_0_(S)
Villar-Yanez, Alba
ADF; 2019
Single point
SAOP
TZP
-
26-Nov-2021
/Circular_Dichroism CD_Center_of_Cluster_2_(S)
Villar-Yanez, Alba
ADF; 2019
Single point
SAOP
TZP
-
26-Nov-2021
/Circular_Dichroism CD_Center_of_Cluster_3_(S)
Villar-Yanez, Alba
ADF; 2019
Single point
SAOP
TZP
-
26-Nov-2021
/Circular_Dichroism CD_Center_of_Cluster_1_(S)
Villar-Yanez, Alba
ADF; 2019
Single point
SAOP
TZP
-
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Allenes
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Allenols
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Circular dichroism
44
Enantioselectivity
44
UV/Vis spectroscopy
22
Acylation
22
Alcohols
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Carbon dioxide fixation
22
Carbonate
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Program name
44
Gaussian
22
ADF
Calculation type
23
Geometry optimization Minimum
22
Single point
13
Single point Structure
8
Geometry optimization TS
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RwB97XD
22
SAOP
20
RB2PLYP-FC
