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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.

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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

EMF_separation_u2c78_vs_u2c80 DOI: 10.19061/iochem-bd-2-40

No other publication derived

fullerene_C92

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.

DOI: 10.1021/acs.inorgchem.5b02414

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

DOI: 10.1021/acsnano.8b06813

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.

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.

DOI: 10.1021/acs.inorgchem.6b00194

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.

DOI: Key mechanistic details 10.1016/j.jcat.2017.03.018

POMSnFF DOI: 10.19061/iochem-bd-2-22

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.

DOI: 10.1021/acs.inorgchem.6b0303

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.

DOI: 10.1021/acscatal.6b01638

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.

DOI: 10.1002/chem.201500904

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

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

U2@C80 DOI: 10.19061/iochem-bd-2-20

No other publication derived

U@C2n_(2n=60,70,72,74) DOI: 10.19061/iochem-bd-2-35

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.

DOI: 10.1002/chem.201702866

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.

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