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The Quantum Chemistry Group of the Universitat Rovira i Virgili (URV) has a quite long tradition, its research activity having started at the end of the 1970s. The primary goal of the QGC is to contribute to the understanding of the electronic structure and the derived properties of a large variety of systems, related by a common aspect: their complexity. The present research lines involve the analysis and modeling of catalytic reaction mechanisms, both homogeneous and heterogeneous, the study of photochemical reactions, the interpretation of spectroscopic phenomena, of red-ox properties or the magnetic behaviour of a variety of materials, from molecules, to clusters and solids. Professor Josep M. Poblet is the current director of the group. Former directors have been Professor Enric Canadell (1979-1983) and Professor Rosa Caballol (1983-2008).
The Quantum Chemistry Group belongs to the Department of Physical and Inorganic Chemistry and develops all its activities at the Faculty of Chemistry. The group also belongs to the Reference Net in Theoretical and Computational Chemistry (Xarxa de Referència d'R+D+I de Química Teòrica i Computacional).
Recently, the QCG has been audited and received the ISO 9001 certificate, which is granted by the German organization TÜV Rheinland.
Collections in this community
A Zigzag Sc2C2 Carbide Cluster inside a [88]Fullerene Cage with One Heptagon, Sc2C2@Cs(hept)-C88: A Kinetically-Trapped Fullerene Formed by C2 Insertion? DOI: 10.19061/iochem-bd-2-7
This dataset derived results are published in:
Manuscript title: A Zigzag Sc2C2 Carbide Cluster inside a [88]Fullerene Cage with One Heptagon, Sc2C2@Cs(hept)-C88: A Kinetically-Trapped Fullerene Formed by C2 Insertion?
Journal: J. Am. Chem. Soc.
DOI: 10.1021/jacs.6b07912
C78Cl6-C5Cl6 DOI: 10.19061/iochem-bd-2-13
No other publication derived
Co9-Co9Ge DOI: 10.19061/iochem-bd-2-25
No other publication derived
Cr2M DOI: 10.19061/iochem-bd-2-30
No other publication derived
Dimerization of endohedral fullerene in a superatomic crystal DOI: 10.19061/iochem-bd-2-19
No other publication derived
EMF_separation_Supramolecular_encapsulation DOI: 10.19061/iochem-bd-2-26
No other publication derived
EMF_separation_u2c78_vs_u2c80 DOI: 10.19061/iochem-bd-2-40
No other publication derived
From Mononuclear to Dinuclear: Magnetic Properties of Transition Metal Complexes DOI: 10.19061/iochem-bd-2-3
No other publication derived
fullerene_C92
No other publication derived
Globular_glycodendrimeric_multifullerenes DOI: 10.19061/iochem-bd-2-36
No other publication derived
Halogenated_Endohedral_Metallofullerenes__Precursors_Predicted_b DOI: 10.19061/iochem-bd-2-15
No other publication derived
La3N@C92: An Endohedral Metallofullerene Governed by Kinetic Factors? DOI: 10.19061/iochem-bd-2-2
This dataset derived results are published in:
Manuscript title: La3N@C92: An Endohedral Metallofullerene Governed by Kinetic Factors?
Journal: Inorg. Chem.
Mapping_alpha_boryl_carbanion DOI: 10.19061/iochem-bd-2-52
No other publication derived
Mapping_the_Reactivity_Trends_of_Stabilized_?-Boryl_Carbanions
No other publication derived
Mapping_the_Reactivity_Trends_of_Stabilized_?-Boryl_Carbanions
No other publication derived
Methanometallofullerenes_from_Multi-component_Reactions DOI: 10.19061/iochem-bd-2-56
No other publication derived
Mixed_Dimetallic_Cluster_Fullerenes DOI: 10.19061/iochem-bd-2-28
This dataset derived results are published in:
Manuscript title: Novel Mixed Dimetallic Cluster Fullerenes：ScGdO@C3v(8)-C82 and ScGdC2@C2v(9)-C82.
Mo_substituted_PW12 DOI: 10.19061/iochem-bd-2-33
This dataset derived results are published in:
Manuscript title: Controlling the Activity and Stability of 2 Electrochemical Interfaces Using Atom-by- 3 Atom Metal Substitution of Redox Species
NbPOM-epox DOI: 10.19061/iochem-bd-2-27
This dataset derived results are published in:
Manuscript title: Relevance of Protons in Heterolytic Activation of H 2 O 2 over Nb(V): Insights from Model Studies on Nb-Substituted Polyoxometalates
Journal: ACS Catal.
N=N_cleavage_Ta2H2 DOI: 10.19061/iochem-bd-2-53
No other publication derived
On_the_formation_of_C2v-C72(11188)Cl4__A_particularly_stable_non-IPR_fullerene DOI: 10.19061/iochem-bd-2-24
No other publication derived
On the role of the imide axial ligand in the spin and oxidation state of Mn corrole and corrolazine complexes DOI: 10.19061/iochem-bd-2-4
This dataset derived results are published in:
Manuscript title: Role of the Imide Axial Ligand in the Spin and Oxidation State of Manganese Corrole and Corrolazine Complexes
Journal: Inorg. Chem.
Pd13-Pd15 DOI: 10.19061/iochem-bd-2-8
No other publication derived
POMCo4 DOI: 10.19061/iochem-bd-2-6
This dataset derived results are published in:
Manuscript title: Tetracobalt-polyoxometalate catalysts for water oxidation: Key mechanistic details
Journal: Key mechanistic details J. Catal.
POM-silica-bodipy DOI: 10.19061/iochem-bd-2-43
This dataset derived results are published in:
Manuscript title: Tuning Photoinduced Electron Transfer in POM‐Bodipy Hybrids by Controlling the Environment: Experiment and Theory
Journal: Angew. Chem.
POMSnFF DOI: 10.19061/iochem-bd-2-22
No other publication derived
Preyssler DOI: 10.19061/iochem-bd-2-49
No other publication derived
PW11-Au(100) DOI: 10.19061/iochem-bd-2-10
This dataset derived results are published in:
Manuscript title: Counterintuitive Adsorption of [PW11O39]7– on Au(100)
Journal: Inorg. Chem.
ReCO2 DOI: 10.19061/iochem-bd-2-1
This dataset derived results are published in:
Manuscript title: Photoreduction Mechanism of CO2 to CO Catalyzed by a Rhenium(I)–Polyoxometalate Hybrid Compound
Journal: ACS Catal.
Re_CO2_reduction DOI: 10.19061/iochem-bd-2-46
No other publication derived
Redox activity of mixed addenda Keggin polyoxometalates DOI: 10.19061/iochem-bd-2-23
No other publication derived
Sc2O@C2n_family_ DOI: 10.19061/iochem-bd-2-17
No other publication derived
Sc2O@Td(19151)-C76: Hindered Cluster Motion inside a Tetrahedral Carbon Cage Probed by Crystallographic and Computational Studies
This dataset derived results are published in:
Manuscript title: Sc2O@Td(19151)-C76: Hindered Cluster Motion inside a Tetrahedral Carbon Cage Probed by Crystallographic and Computational Studies
Journal: Chem. Eur. J.
Sc3N@C2n_growth_ DOI: 10.19061/iochem-bd-2-16
No other publication derived
Sc3O@C80 DOI: 10.19061/iochem-bd-2-5
No other publication derived
Th2@C80 DOI: 10.19061/iochem-bd-2-41
No other publication derived
th@c82 DOI: 10.19061/iochem-bd-2-11
No other publication derived
Th@C86_ipr_11 DOI: 10.19061/iochem-bd-2-34
No other publication derived
Ti-epox_TBHP DOI: 10.19061/iochem-bd-2-47
This dataset derived results are published in:
Manuscript title: Reaction Pathway Discrimination in Alkene Oxidation Reactions by Designed Ti‐Siloxy‐Polyoxometalates
Journal: ChemCatChem
Transborylation_reaction_of_alkenylboranes DOI: 10.19061/iochem-bd-2-57
No other publication derived
U@(17418)C76_U@(28324)C80_Th@(28324)C80 DOI: 10.19061/iochem-bd-2-31
No other publication derived
U2@C80 DOI: 10.19061/iochem-bd-2-20
No other publication derived
U2N@Ih(7)-C80 DOI: 10.19061/iochem-bd-2-42
No other publication derived
U@C2n_(2n=60,70,72,74) DOI: 10.19061/iochem-bd-2-35
No other publication derived
U@C2n(2n=82-86)Symmetry DOI: 10.19061/iochem-bd-2-55
No other publication derived
U@C82_U@C74 DOI: 10.19061/iochem-bd-2-14
No other publication derived
Unusual_C2h-symmetric_trans-1-(bis-pyrrolidine)-tetra-malonate_h DOI: 10.19061/iochem-bd-2-18
A totally unanticipated regio- and stereoisomerically pure C2h-symmetric trans-1-(bis-pyrrolidine)-tetra-malonate hexa-adduct of C60 was obtained via a topologically controlled method, followed by a 1,3-dipolar cycloaddition reaction. The structures of the products were elucidated by 1H and 13C NMR and by X-ray crystallography. The unexpected regio- and stereoselectivity observed, supported by theoretical calculations, was found to be a consequence of malonate–pyrrolidine interactions.
This dataset derived results are published in:
Manuscript title: Unusual C2h-Symmetric trans-1-(Bis-pyrrolidine)-tetra-malonate Hexa-Adducts of C60: The Unexpected Regio- and Stereocontrol Mediated by Malonate–Pyrrolidine Interaction
Journal: Chem. Eur. J.
Uranium_Ions_Form_Strong_Metal-Metal_Bonds_within_Fullerenes
No other publication derived
V18 DOI: 10.19061/iochem-bd-2-32
No other publication derived
V-POM DOI: 10.19061/iochem-bd-2-29
This dataset derived results are published in:
Manuscript title: Modeling the Oxygen Vacancy at a Molecular Vanadium(III) Silica–Supported Catalyst
Journal: J. Am. Chem. Soc.
WOC_POMs_Fe4-SK,_Fe-K,_Co4-SK_and_Co-K DOI: 10.19061/iochem-bd-2-48
No other publication derived
ZrPOM-epox DOI: 10.19061/iochem-bd-2-50
This dataset derived results are published in:
Manuscript title: Activation of H2O2 over Zr(IV). Insights from Model Studies on Zr-Monosubstituted Lindqvist Tungstates
Journal: ACS Catal.
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Recent Submissions
| Date: | 2021-10-14T15:46:24.932+02:00 |
| Title: | /STEP-A/MeOH A |
| Author: | Maza Quiroga, Ricardo José |
| Keywords: | Computational chemistry Homogeneous catalysis Boron |
| Date: | 2021-10-14T15:46:21.92+02:00 |
| Title: | /STEP-A/MeOH BneopOMe |
| Author: | Maza Quiroga, Ricardo José |
| Keywords: | Computational chemistry Homogeneous catalysis Boron |
| Date: | 2021-10-14T15:46:18.959+02:00 |
| Title: | /STEP-A/MeOH TSA |
| Author: | Maza Quiroga, Ricardo José |
| Keywords: | Computational chemistry Homogeneous catalysis Boron |
| Date: | 2021-10-14T15:46:15.927+02:00 |
| Title: | /STEP-A/MeOH B |
| Author: | Maza Quiroga, Ricardo José |
| Keywords: | Computational chemistry Homogeneous catalysis Boron |
| Date: | 2021-10-14T15:46:12.937+02:00 |
| Title: | /STEP-A/MeOH TSB |
| Author: | Maza Quiroga, Ricardo José |
| Keywords: | Computational chemistry Homogeneous catalysis Boron |