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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
Borylation_Dienes_Gerard_Bru DOI: 10.19061/iochem-bd-2-58
No other publication derived
Boryl-cupration_Cyclization DOI: 10.19061/iochem-bd-2-79
No other publication derived
C60_blue-emission DOI: 10.19061/iochem-bd-2-84
The unusual UV/blue-green fluorescence of [60]fullerene at micromolar concentrations in ethyl acetate has been investigated using steady-state and time-resolved fluorescence techniques. This broad emission exhibits longer lifetimes than the well-known red fluorescence typically associated with C60. The relative intensity of the blue and red emission bands is influenced by several factors, including sonication, solvent polarity, the presence of additives (e.g., inert gases or oxygen), and excitation wavelength. Evidence from time-resolved fluorescence anisotropy and computational studies suggests that this emission originates from the formation of ~2 nm-sized fluorophores due to weak intermolecular π–π van der Waals interactions, which become ineffective at concentrations between 2–4 μM. Analysis of the blue/red emission behavior has enabled the estimation of C60 solubility in ethyl acetate at approximately 2 μM.
No other publication derived
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
Cycloaddition of cyclopropenones with S8 DOI: 10.19061/iochem-bd-2-86
All gaussian optimization and single-point used for the mechanistic study
No other publication derived
Dimerization of endohedral fullerene in a superatomic crystal DOI: 10.19061/iochem-bd-2-19
No other publication derived
DOI__NUMBER
No other publication derived
DOI_NUMBER_Cyclopropenones
No other publication derived
DOI-NUMBER_Pd-catalyzed_hydroformylation DOI: 10.19061/iochem-bd-2-78
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
Experimenta!
No other publication derived
Fe4-SK_acidic DOI: 10.19061/iochem-bd-2-77
This dataset derived results are published in:
Manuscript title: Water Oxidation Electrocatalysis in Acidic Media with Fe-Containing 2 POMs/Carbon Composites
Journal: Inorg. Chem.
fe-salophen DOI: 10.19061/iochem-bd-2-69
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
H2O2_decomposition_over_Zr(IV)-substituted_Lindqvist DOI: 10.19061/iochem-bd-2-62
Most representative structures for the mechanistic elucidation of the H2O2 decomposition reaction over a Zr-substituted lindvquist tungstate. All structures are optimized with the B3LYP functional using a 6-31G(d,p) (for O and H) and lanldz (for W and Zr) basis sets.
This dataset derived results are published in:
Manuscript title: Resolving the mechanism for H2O2 decomposition over Zr(IV)-substituted Lindqvist tungstate. Evidences of singlet oxygen intermediacy
Journal: ACS Catal.
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
METB_Paper DOI: 10.19061/iochem-bd-2-75
This dataset derived results are published in:
Manuscript title: Exciton Delocalization and Triplet Diffusion in Singlet Fission Materials: A Many-Electron Tight-Binding and Non-Orthogonal CI Study
Journal: J. Phys. Chem. C
Methane catalytic amination via a detected copper-nitrene intermediate
This dataset derived results are published in:
Manuscript title: Methane catalytic amination via a detected copper-nitrene intermediate
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.
NFSI_DOI DOI: 10.19061/iochem-bd-2-80
No other publication derived
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.
P2W15Mo3_Super_Reduction
Set of calculations on the super-reduction of the Dawson-like polyoxometalate [P₂W₁₅Mo₃]⁶⁻ electronic structure at different reduction stages, demonstrating that the Mo(III) oxidation state can be accessed.
This dataset derived results are published in:
Manuscript title: Super-reduction of Polyoxometalates: Unlocking the Oxidation 2 State of Metalate Centers down to (III)
Journal: JACS
DOI: 10.1021/jacs.5c15650
Pd13-Pd15 DOI: 10.19061/iochem-bd-2-8
No other publication derived
POMatMOF-545 DOI: 10.19061/iochem-bd-2-71
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
PV14-benzylammonium_in_water DOI: 10.19061/iochem-bd-2-61
The new benzylammonium (C7H10N) salt of the phosphotetradecavanadate (PV14) anion PV14O429-, (C7H10N)(6)[H3PV14O42]center dot 7H(2)O (1), is synthesized under mild conditions and characterized by a combination of physicochemical techniques such as Fourier transform infrared spectroscopy, powder X-ray diffraction, elemental analyses and cyclic voltammetry. As evaluated by V-51 NMR spectroscopy, at milimolar concentrations and pH similar to 2.5 the PV14 anions decompose slowly, thus demonstrating kinetic stability, but at pH similar to 7 this process takes place much faster. However, in the presence of human serum albumin, the V-51 NMR peaks of PV14 anions broaden significantly and their decomposition becomes much slower, this being due to a direct interaction between both components. The structure of 1 is elucidated by single-crystal X-ray diffraction and reveals the presence of three-fold protonated, bicapped Keggin type [H3PV14O42](6-) anions. The supramolecular interactions governing the crystal packing are further studied using the Hirshfeld surface analysis. Computational studies using density functional theory were effective in determining the electronic and protonation states of PV14 clusters, as well as the multi-electron redox behavior of compound 1 in acidic aqueous solutions. Molecular dynamics calculations confirm the high hydrophilicity and absence of aggregation between protonated PV14 anions in aqueous medium. Notably, this compound shows high inhibitory effect on the viability of the U87 glioblastoma cell line with IC50 values of 3.2 +/- 0.6 mu M and 1.10 +/- 0.04 mu M after 24 h and 72 h treatments. The mode of action of compound 1 is mediated by the pro-apoptotic process. These data provide evidence on the potential therapeutic use of PV14 compounds against glioblastoma.
This dataset derived results are published in:
Manuscript title: Synthesis, crystal structure, computational and solution studies of a new phosphotetradecavanadate salt. Assessment of its effect on U87 glioblastoma cells
Journal: J. Inorg. Biochem.
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.
Reactive Force Field Development for Propane Dehydrogenation on Platinum Surfaces DOI: 10.19061/iochem-bd-2-66
This dataset derived results are published in:
Manuscript title: Reactive Force Field Development for Propane Dehydrogenation on Platinum Surfaces
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
ReverseWaterGasShift_NiCu_GerardBru DOI: 10.19061/iochem-bd-2-74
No other publication derived
RWGS_on_Ni_Cu DOI: 10.19061/iochem-bd-2-68
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
ScY@C3v(8)-C82 DOI: 10.19061/iochem-bd-2-60
No other publication derived
Ta_Sulfido_Study
Set of calculations for the mechanistic and electronic properties study of di- and tetra-metallic Tantalum compounds. In the case of the ditantalum complexes have been characterized their mechanism for activating dihydrogen molecules for the dearomatization of benzilic fragments realising toluene.
This dataset derived results are published in:
Manuscript title: Reductive Hydrogenation on Sulfido-Bridged Tantalum Complexes: A Mechanistic Insight
Journal: Inorg. Chem.
Th2@C80 DOI: 10.19061/iochem-bd-2-41
No other publication derived
Th@C2(14)-C86_+_Th@C3(18)-C86 DOI: 10.19061/iochem-bd-2-67
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
Ti-SiloxPOM_stability DOI: 10.19061/iochem-bd-2-70
No other publication derived
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@C2n DOI: 10.19061/iochem-bd-2-59
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
UN@C2(13)-C84 DOI: 10.19061/iochem-bd-2-72
No other publication derived
UN@C2(13)-C84_positions DOI: 10.19061/iochem-bd-2-76
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
V10 Bioactivity DOI: 10.19061/iochem-bd-2-82
This project investigates the proton-coupled electron transfer (PCET) behavior of vanadium oxide clusters: V₁, V₂, V₄, and V₁₀. Using DFT, calculations were performed both on the isolated vanadate species and in the presence of organic cations H·4-Me₂AmPy⁺ and H·1-MeIm⁺. The aim is to understand how these cations affect the redox properties and PCET thermodynamics of the clusters. The dataset includes optimized geometries, electronic energies, and free energy profiles that map both stepwise and concerted PCET pathways, providing insights into how ion pairing may influence electron and proton dynamics.
No other publication derived
V18 DOI: 10.19061/iochem-bd-2-32
No other publication derived
VASP-PDH-Pt2-Pt6-C3N4-AL2O3 DOI: 10.19061/iochem-bd-2-83
This dataset derived results are published in:
Manuscript title: Propane Dehydrogenation Catalyzed by Pt Clusters (Pt2−Pt6) in Gas Phase and Supported on g‑C3N4 and γ‑Al2O3: A Theoretical Study
VASP-PDH-Pt-C3N4 DOI: 10.19061/iochem-bd-2-73
This dataset derived results are published in:
Manuscript title: Propane Dehydrogenation on Pt Single-Atom and Pt4 and Pt3Sn Single-Cluster Supported on g‑C3N4: A Theoretical Study
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_Fe2Co2-WK,_Co3W-WK,_Co4-WK DOI: 10.19061/iochem-bd-2-65
This dataset derived results are published in:
Manuscript title: Accelerating water oxidation – a mixed Co/Fe polyoxometalate with improved turnover characteristics
Journal: Chemical Science Chem. Sci.
DOI: 10.1039/D3SC04002J
WOC_POMs_Fe4-SK,_Fe-K,_Co4-SK_and_Co-K DOI: 10.19061/iochem-bd-2-48
No other publication derived
Zr6-POhydrolysis DOI: 10.19061/iochem-bd-2-63
No other publication derived
Zr-Cluster_Amide_bond_formation_study DOI: 10.19061/iochem-bd-2-64
No other publication derived
Zr_Cluster_Catalyzed_Intramolecular_Dipeptide_Cyclization DOI: 10.19061/iochem-bd-2-85
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.
Discover
- 186 Polyoxometalates
- 116 Adsorption
- 91 Fullerenes
- 77 Boron
- 77 Vanadium
- 68 Protonation
- 68 Vanadates
- 61 Bioinorganic chemistry
- 61 Biological activity
- 58 Epoxidation
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| Date: | 2025-10-29T13:06:19.979149+01:00 |
| Title: | /self_act_st_cycpr/self_act_st_cycpr_opt ts2n |
| Author: | Villares, Mario |
| Keywords: |
| Date: | 2025-10-29T13:06:19.992867+01:00 |
| Title: | /self_act_st_cycpr/self_act_st_cycpr_opt tri_MECP_s8_cyclopropanone |
| Author: | Villares, Mario |
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| Date: | 2025-10-29T13:06:19.934119+01:00 |
| Title: | /self_act_st_cycpr/self_act_st_cycpr_opt ts3o |
| Author: | Villares, Mario |
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| Date: | 2025-10-29T13:06:19.919151+01:00 |
| Title: | /self_act_st_cycpr/self_act_st_cycpr_opt int2o |
| Author: | Villares, Mario |
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| Date: | 2025-10-29T13:06:19.949568+01:00 |
| Title: | /self_act_st_cycpr/self_act_st_cycpr_opt ts3n |
| Author: | Villares, Mario |
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