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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
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
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
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
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
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
for
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Solv.
Vibr.
Orb.
1-Dec-2017
/Mechanisms/OH_Insertion/Monometallic/OH_Insertion_Gly_coCat/TS_CC TS_CC
González Fabra, Joan
Gaussian; 09; EM64L-G09RevD.01
Geometry optimization TS
RwB97XD
-
-2295.18543678; Eh
1-Dec-2017
/Mechanisms/OH_Insertion/Monometallic/OH_Insertion_SN1/Inversion/Aldehyde_Formation
González Fabra, Joan
Gaussian; 09; EM64L-G09RevD.01
Geometry optimization TS
RwB97XD
-
-2103.31769331; Eh
1-Dec-2017
/Mechanisms/OH_Insertion/Monometallic/OH_Insertion_SN1/Retention/TS_Isom TS_Isom
González Fabra, Joan
Gaussian; 09; EM64L-G09RevD.01
Geometry optimization TS
RwB97XD
-
-2103.31116217; Eh
1-Dec-2017
/Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/TS_H TS_H
González Fabra, Joan
Gaussian; 09; EM64L-G09RevD.01
Geometry optimization TS
RB97D3
-
-1837.79940174; Eh
1-Dec-2017
/Mechanisms/OH_Insertion/Monometallic/OH_Insertion_SN1/Inversion Inversion
González Fabra, Joan
Gaussian; 09; EM64L-G09RevD.01
Geometry optimization TS
RwB97XD
-
-2103.30823256; Eh
1-Dec-2017
/Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/Prod_Isom/TS_H
González Fabra, Joan
Gaussian; 09; EM64L-G09RevD.01
Geometry optimization TS
RB97D3
-
-2026.36444231; Eh
1-Dec-2017
/Mechanisms/OH_Insertion/Monometallic/OH_Insertion_NoWater/TS_H TS_H
González Fabra, Joan
Gaussian; 09; EM64L-G09RevD.01
Geometry optimization TS
RwB97XD
-
-1838.29661338; Eh
1-Dec-2017
/Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/TS/Frozen/Opt/TS_Ins_CC
González Fabra, Joan
Gaussian; 09; EM64L-G09RevD.01
Geometry optimization TS
RB97D3
-
-2102.76735146; Eh
1-Dec-2017
/Mechanisms/OH_Insertion/Monometallic/OH_Insertion_Gly_coCat/TS_Insertion TS_Insertion
González Fabra, Joan
Gaussian; 09; EM64L-G09RevD.01
Geometry optimization TS
RwB97XD
-
-2026.89152259; Eh
1-Dec-2017
/Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/Prod_Isom/TS_Isom
González Fabra, Joan
Gaussian; 09; EM64L-G09RevD.01
Geometry optimization TS
RB97D3
-
-456.266703866; Eh
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Author
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Garay Ruiz, Diego
202
González Fabra, Joan
67
Mateo, Anna
57
Mateo, Ana
28
Villar-Yanez, Alba
27
Serapian, Stefano
19
Segado, Mireia
4
Bandeira, Nuno
Subject
226
Homogeneous catalysis
164
Carbon dioxide fixation
144
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123
DFT
123
Nickel
119
organocatalysis
95
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implicit solvent
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RwB97XD
100
RB97D3
86
RB3LYP
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RM062X
53
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13
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