Resultats - Química Quàntica
Química Quàntica
| Tesis Doctorals Dirigides / Theses |
| 2021 | 2022 | 2023 | 2024 | 2025 |
|---|
| Títol: Providing training to PhD supervisors: roles, impact and institutional context |
| Autor: Guarimata Salinas, Génesis María |
| Director: Carvajal Martí, Joan Josep; Reguero De La Poza, Maria Del Mar; Vidal Suñé, Antoni; Valverde Aparicio, Mireia |
| Universitat: N/D |
| Any: 2025 |
| País: N/D |
| Títol: Towards more sustainable catalysis: Experimental and computational insights on supported single-atom and single-cluster catalysts |
| Autor: Pan, Jie |
| Director: Godard, Cyril; Ricart Pla, Jose Manuel |
| Universitat: N/D |
| Any: 2025 |
| País: N/D |
| Títol: A Dynamical Perspective of the Environment in the Electronic Properties of Polyoxometalates. Accounting for Aggregation in Quantum Mechanical Calculations |
| Autor: Masip Sánchez, Albert |
| Director: Poblet Rius, Josep Maria; López Fernández, Javier |
| Universitat: N/D |
| Any: 2024 |
| País: N/D |
| Títol: Endohedral Actinidofullerenes: Carbon-Metal Interactions and Rare Earth Metal-Metal Bonding |
| Autor: Rosello Marin, Yannick |
| Director: Poblet Rius, Josep Maria; Rodríguez Fortea, Antonio |
| Universitat: N/D |
| Any: 2024 |
| País: N/D |
| Títol: Intermolecular energy and electron transfer by Non-Orthogonal Configuration Interaction |
| Autor: Sánchez Mansilla, Aitor María |
| Director: De Graaf, Cornelis |
| Universitat: N/D |
| Any: 2024 |
| País: N/D |
| Títol: Modeling the Self-Assembly of Cage Molecules |
| Autor: Pérez Soto, Raul |
| Director: Besora Bonet, Maria |
| Universitat: N/D |
| Any: 2022 |
| País: N/D |
| Títol: Computational Modeling to Explore Solvent and Dynamic Effects in Molecular, Nano and Solid Catalysis |
| Autor: Salom Català, Antoni |
| Director: Ricart Pla, Jose Manuel; Carbó Martin, Jorge Juan |
| Universitat: N/D |
| Any: 2022 |
| País: N/D |
| Títol: Computational Analysis of the Catalytic and Ferroelectric Properties of Polyoxometalates |
| Autor: Wang, Fei |
| Director: Poblet Rius, Josep Maria; De Graaf, Cornelis |
| Universitat: N/D |
| Any: 2022 |
| País: N/D |
| Títol: Beyond the static description of the electronic structure:Excited state dynamics in transition metal complexes and organic compounds. |
| Autor: Alías Rodríguez, Marc |
| Director: Reguero De La Poza, Maria Del Mar; De Graaf, Cornelis |
| Universitat: N/D |
| Any: 2021 |
| País: N/D |
| Títol: Catalytic CO2 Cycloaddition with Epoxides into Cyclic Carbonates: Synergies from Computational to Experimental Studies |
| Autor: Yeamin, Md Bin |
| Director: Reguero De La Poza, Maria Del Mar; Masdeu Bultó, Anna Maria |
| Universitat: N/D |
| Any: 2021 |
| País: N/D |
| Publicacions en Revista / Papers |
| 2021 | 2022 | 2023 | 2024 | 2025 |
|---|
| Títol: Water Oxidation Electrocatalysis in Acidic Media with Fe-Containing POMs/Carbon Composites |
| Autors: Azmani, K; Besora, M; Yu, JH; Teillout, AL; de Oliveira, P; Mbomekallé, IM; Soriano-López, J; Poblet, JM; Galán-Mascarós, JR |
| Any: 2025 Clau: Article |
| Revista: Inorganic Chemistry |
| País: N/D |
| Títol: Impact of Fluorine Pattern on Lipophilicity and Acid-Base Properties of 2-(Thiofluoroalkyl)pyridines: Insights from Experiments and Statistical Modeling |
| Autors: Bernús, M; Núñez, GD; Hartley, WC; Guasch, M; Mestre, J; Besora, M; Carbó, JJ; Boutureira, O |
| Any: 2025 Clau: Article |
| Revista: Journal Of Medicinal Chemistry |
| País: N/D |
| Títol: Palladium-Catalyzed Telomerization of Isoprene with Amines: Ligands and Solvents Working Together to Improve the Selectivity |
| Autors: Colavida, J; Penido, RG; Collado, A; Ricart, JM; Godard, C; Claver, C; Carbó, JJ; dos Santos, EN; Castillon, S |
| Any: 2025 Clau: Article |
| Revista: Chemcatchem |
| País: N/D |
| Títol: Feed supplementation with molybdenum complexes improves honey bee health |
| Autors: Fuior, A; Colin-Duchevet, L; Cebotari, V; Noel, A; Ribaud, I; Gerard, I; Garbuz, O; Fregnaux, M; Lopez, X; Larcher, V; Shestopalov, MA; Solovieva, AO; Pozmogova, TN; Gliga, O; Railean, N; Cochard, P; Poirot, B; Charistos, L; Hatjina, F; Somogyi, A; Medjoubi, K; Gaumer, S; Gulea, A; Toderas, I; Sandoz, JC; Floquet, S |
| Any: 2025 Clau: Article |
| Revista: Inorganic Chemistry Frontiers |
| País: N/D |
| Títol: Size and Surface Effects in the Ultrafast Dynamics of Strongly Cooperative Spin-Crossover Nanoparticles |
| Autors: Haddock, TN; Delgado, T; Alías-Rodríguez, M; de de Graaf, C; Enachescu, C; van der Veen, RM |
| Any: 2025 Clau: Article |
| Revista: Small |
| País: N/D |
| Títol: Is Herbertsmithite far from an ideal antiferromagnet? Ab-initio answer including in-plane Dzyaloshinskii-Moriya interactions and coupling with extra-plane impurities |
| Autors: Heully-Alary, F; Ben Amor, N; Suaud, N; Messio, L; de Graaf, C; Guihéry, N |
| Any: 2025 Clau: Article |
| Revista: Scipost Physics Core |
| País: N/D |
| Títol: Access to amidines via C(sp2)-N coupling of trifluoroborate-iminiums with N-fluorobenzenesulfonimide |
| Autors: Knez, D; Sterman, A; Sosic, I; Perdih, F; Nuñez, GD; Knaflic, T; Arcon, D; Besora, M; Carbó, JJ; Fernandez, E; Casar, Z |
| Any: 2025 Clau: Article |
| Revista: Chemical Science |
| País: N/D |
| Títol: Super-reduction of Polyoxometalates: Unlocking the Oxidation State of Metalate Centers down to (III) |
| Autors: Kozma, K; Priso, GM; Puiggali-Jou, J; Haouas, M; Leclerc, N; Sole-Daura, A; Cadot, E; Carbo, JJ; Briois, V; Falaise, C |
| Any: 2025 Clau: Article |
| Revista: Journal Of The American Chemical Society |
| País: N/D |
| Títol: Reversible single crystal photochemistry and spin state switching in a metal-cyanide complex |
| Autors: Magott, M; Arczynski, M; Malec, L; Rams, M; Rouzières, M; Rogalev, A; Wilhelm, F; Oyarzabal, I; Lohmiller, T; Schnegg, A; de Graaf, C; Mathonière, C; Clérac, R; Pinkowicz, D |
| Any: 2025 Clau: Article |
| Revista: Nature Communications |
| País: N/D |
| Títol: DESC: An Automated Strategy to Efficiently Account for Dynamic Environment Effects in Solution |
| Autors: Masip-Sánchez, A; Poblet, JM; López, X |
| Any: 2025 Clau: Article |
| Revista: Journal Of Chemical Theory And Computation |
| País: N/D |
| Títol: UN@C2(13)-C84: a diatomic cluster with a U0000000000000000000000000000000000000000000000000000111111111111111000000000000000000011111111111111100000000000000000001111111111111110000000000000000000000000000000000000000000000000000N triple bond inside a C84 fullerene cage |
| Autors: Meng, QY; Roselló, Y; Shen, Y; Yao, YR; Poblet, JM; Rodríguez-Fortea, A; Chen, N |
| Any: 2025 Clau: Article |
| Revista: Inorganic Chemistry Frontiers |
| País: N/D |
| Títol: Characterization and modeling of polyoxometalate-based ionic liquids. Force field refinement and insights into their dynamical behavior |
| Autors: Merimi K; Masip-Sánchez A; Zeaiter N; Camerel F; Cottyn-Boitte B; Roch-Marchal C; Floquet S; López X |
| Any: 2025 Clau: Article |
| Revista: Journal Of Molecular Liquids |
| País: N/D |
| Títol: Practical Synthesis of Chiral Ferrocenenylphosphino-Gold(I) Catalysts and NEST Analysis of the Enantioinduction |
| Autors: Mora, P; Escofet, I; Besora, M; Bonati, FC; Echavarren, AM |
| Any: 2025 Clau: Article |
| Revista: Acs Catalysis |
| País: N/D |
| Títol: Boron-Doped Endohedral Metallofullerenes: Synthesis and Computational Analysis of a Family of Heteroatom-Doped Molecular Carbons |
| Autors: Moreno-Vicente, A; Schardt, S; Dunk, PW; Poblet, JM; Rodríguez-Fortea, A |
| Any: 2025 Clau: Article |
| Revista: Inorganic Chemistry |
| País: N/D |
| Títol: Propane Dehydrogenation Catalyzed by Pt Clusters (Pt2-Pt6) in Gas Phase and Supported on g-C3N4 and ¿-Al2O3: A Theoretical Study |
| Autors: Pan, J; Bru, G; Carbo, JJ; Godard, C; Ricart, JM |
| Any: 2025 Clau: Article |
| Revista: Acs Omega |
| País: N/D |
| Títol: Switchable Selectivity in Styrene Hydroformylation Using Single-Atom Rhodium Supported on g-C3N4 as Catalysts |
| Autors: Pan, J; Plana-Ruiz, S; Taoufik, M; Curulla-Ferré, D; Ricart, JM; Godard, C |
| Any: 2025 Clau: Article |
| Revista: Acs Applied Nano Materials |
| País: N/D |
| Títol: Propane Dehydrogenation on Pt Single-Atom and Pt4 and Pt3Sn Single-Cluster Supported on g-C3N4: A Theoretical Study |
| Autors: Pan, J; Strugovshchikov, E; Salóm-Català, A; Novell-Leruth, G; Kazmierczak, K; Curulla-Ferrè, D; Carbó, JJ; Godard, C; Ricart, JM |
| Any: 2025 Clau: Article |
| Revista: Journal Of Physical Chemistry c |
| País: N/D |
| Títol: Bioactivity of Decavanadate Compounds: Can Their In Vitro and In Vivo Effects Be Assessed in a Simple Manner? |
| Autors: Pessoa, JC; Zarroug, R; Ribeiro, N; Correia, I; Corte-Real, L; Ayed, B; Gomes, CSB; Marques, F; Masip-Sanchez, A; Hernandez-Carrasco, M; Lopez, X |
| Any: 2025 Clau: Article |
| Revista: Inorganic Chemistry |
| País: N/D |
| Títol: Structural Evolution of Mixed-Addenda Keggin Polyoxometalate Anions with Atom-by-Atom Substitution |
| Autors: Prabhakaran, V; Clotet, A; Gunaratne, KDD; Lang, ZL; Johnson, GE; Poblet, JM; Laskin, J |
| Any: 2025 Clau: Article |
| Revista: Journal Of Physical Chemistry c |
| País: N/D |
| Títol: Cu-Catalyzed Chemoselective Borylcupration of Borylated (Z)-Skipped Dienoates: A Case Study for the Synthesis of gem-diborylcyclobutanes |
| Autors: Pujol, M; Bru, G; Mazuryk, T; Tarasewicz, A; Carbó, JJ; Méndez, M; Fernández, E |
| Any: 2025 Clau: Article |
| Revista: Acs Catalysis |
| País: N/D |
| Títol: Cu-Catalyzed Chemoselective Borylcupration of Borylated (Z)-Skipped Dienoates: A Case Study for the Synthesis of gem-diborylcyclobutanes |
| Autors: Pujol, Mireia; Bru, Gerard; Mazuryk, Taras; Tarasewicz, Anika; Carbo, Jorge J; Mendez, Maria; Fernandez, Elena |
| Any: 2025 Clau: Article |
| Revista: Acs Catalysis |
| País: N/D |
| Títol: Zirconium Carbide Clusters Stabilized within Carbon Cages |
| Autors: Shen, Y; Abella, L; Yao, YR; Meng, QY; Luo, RR; Li, B; Wu, ZX; Poblet, JM; Rodriguez-Fortea, A; Chen, N |
| Any: 2025 Clau: Article |
| Revista: Journal Of The American Chemical Society |
| País: N/D |
| Títol: Tuning Oxygen Occupancy within Metal-Oxo Clusters for Enhancing Catalytic Activity of Zr-MOFs |
| Autors: Simms, C; Mullaliu, A; Sarson, ET; Solé-Daura, A; Puiggalí-Jou, J; Carbó, JJ; Aquilanti, G; Parac-Vogt, TN |
| Any: 2025 Clau: Article |
| Revista: Acs Catalysis |
| País: N/D |
| Títol: The overlapping fragment approach for non-orthogonal configuration interaction with fragments |
| Autors: Sousa, C; Dong, X; Broer, R; Straatsma, TP; de Graaf, C |
| Any: 2025 Clau: Article |
| Revista: Physical Chemistry Chemical Physics |
| País: N/D |
| Títol: Nonorthogonal Configuration Interaction for Singlet Fission: Beyond the Dimer |
| Autors: Sousa, C; López, X; Dong, X; Broer, R; Straatsma, TP; de Graaf, C |
| Any: 2025 Clau: Article |
| Revista: Journal Of Physical Chemistry c |
| País: N/D |
| Títol: Inverse Electron Demand Diels-Alder Reaction on M3N@C80 (M=Lu, Sc): Reactivity and Reversibility Enable Chemical Separation of Metallofullerenes |
| Autors: Sun, Y; Abella, L; Emge, TJ; Zhu, S; Li, YB; Ferraro, I; Li, AY; Stevenson, S; Poblet, JM; Rodríguez-Fortea, A; Zhang, JY |
| Any: 2025 Clau: Article |
| Revista: Angewandte Chemie (International Ed. Print) |
| País: N/D |
| Títol: Exciton Delocalization and Triplet Diffusion in Singlet Fission Materials: A Many-Electron Tight-Binding and Non-Orthogonal CI Study |
| Autors: Sánchez-Mansilla, A; Stan, IO; Broer, R; de Graaf, C |
| Any: 2025 Clau: Article |
| Revista: Journal Of Physical Chemistry c |
| País: N/D |
| Títol: Bingel-Hirsch reaction on actinidofullerene U@C2v(9)-C82: Improved regioselectivity compared to lanthanide counterpart |
| Autors: Torrens, D; Li, B; Wang, Q; Abella, L; Yao, YR; Poblet, JM; Chen, N; Rodriguez-Fortea, A |
| Any: 2025 Clau: Article |
| Revista: Journal Of Chemical Physics |
| País: N/D |
| Títol: Synthesis, crystal structure, computational and solution studies of a new phosphotetradecavanadate salt. Assessment of its effect on U87 glioblastoma cells |
| Autors: Zarroug, R; Moslah, W; Srairi-Abid, N; Artetxe, B; Masip-Sanchez, A; Lopez, X; Ayed, B; Ribeiro, N; Correia, I; Corte-Real, L; Pessoa, JC |
| Any: 2025 Clau: Article |
| Revista: Journal Of Inorganic Biochemistry |
| País: N/D |
| Títol: Platinum-containing isopolytungstates: [Pt3W11O41]6.4- with a linear {Pt3O12} triad, [PtII2W5O18((CH3)2AsO2)2]4- and [PtIII2W5O18((CH3)2AsO2)4]4- featuring direct Pt-Pt bonds |
| Autors: Zhang, Jiayao; Bhattacharya, Saurav; Mahmoud, Mahmoud Elcheikh; Nisar, Talha; Merimi, Khaoula; Lopez, Xavier; Poblet, Josep M; Wagner, Veit; Kortz, Ulrich |
| Any: 2025 Clau: Article |
| Revista: Polyoxometalates |
| País: N/D |
| Títol: Electron-beam-promoted fullerene dimerization in nanotubes: insights from DFT computations |
| Autors: Abella, L; Novell-Leruth, G; Ricart, JM; Poblet, JM; Rodríguez-Fortea, A |
| Any: 2024 Clau: Article |
| Revista: Beilstein Journal Of Organic Chemistry |
| País: N/D |
| Títol: Heterometallic Transition Metal Oxides Containing Lewis Acids as Molecular Catalysts for the Reduction of Carbon Dioxide to Carbon Monoxide with Bimodal Activity |
| Autors: Azaiza-Dabbah, D; Wang, F; Haddad, E; Solé-Daura, A; Carmieli, R; Poblet, JM; Vogt, C; Neumann, R |
| Any: 2024 Clau: Article |
| Revista: Journal Of The American Chemical Society |
| País: N/D |
| Títol: Combining DFT and experimental studies in enantioselective catalysis: From rationalization to prediction |
| Autors: Biosca, M; Besora, M; Maseras, F; Pàmies, O; Diéguez, M |
| Any: 2024 Clau: Article |
| Revista: Advances In Catalysis |
| País: N/D |
| Títol: Zr-Based MOF-545 Metal-Organic Framework Loaded with Highly Dispersed Small Size Ni Nanoparticles for CO2 Methanation |
| Autors: Chen, HM; Brubach, JB; Tran, NH; Robinson, AL; Ben Romdhane, F; Frégnaux, M; Penas-Hidalgo, F; Solé-Daura, A; Mialane, P; Fontecave, M; Dolbecq, A; Mellot-Draznieks, C |
| Any: 2024 Clau: Article |
| Revista: Acs Applied Materials & Interfaces |
| País: N/D |
| Títol: Iron, Cobalt and Nickel complexes with N4-donor ligands catalysts for the CO2 photoreduction |
| Autors: El Aouni, N; Aghmiz, A; Reguero, M; Masdeu-Bultó, AM |
| Any: 2024 Clau: Article |
| Revista: Molecular Catalysis |
| País: N/D |
| Títol: Unlocking the Asymmetric Hydrogenation of Tetrasubstituted Acyclic Enones |
| Autors: Faiges, J; Biosca, M; Pericàs, MA; Besora, M; Pàmies, O; Diéguez, M |
| Any: 2024 Clau: Article |
| Revista: Angewandte Chemie (International Ed. Print) |
| País: N/D |
| Títol: Empowering Students for a Sustainable World through the Green Chemistry Working Sessions: A Case of Success in Academia |
| Autors: Fontanals, N; López, X; Pujol, MC; Ruiz-Morillas, N |
| Any: 2024 Clau: Article |
| Revista: Journal Of Chemical Education |
| País: N/D |
| Títol: (Invited) Reactivity on Endohedral Metallofullerenes |
| Autors: Laura Abella Guzmán; Antonio Rodríguez¿Fortea; Josep M. Poblet |
| Any: 2024 Clau: Article |
| Revista: Ecs Meeting Abstracts |
| País: N/D |
| Títol: Phosphoester bond hydrolysis by a discrete zirconium-oxo cluster: mechanistic insights into the central role of the binuclear ZrIV-ZrIV active site |
| Autors: Luiz, E; de Azambuja, F; Solé-Daura, A; Puiggali-Jou, J; Mullaliu, A; Carbó, JJ; Xavier, FR; Peralta, RA; Parac-Vogt, TN |
| Any: 2024 Clau: Article |
| Revista: Chemical Science |
| País: N/D |
| Títol: CaY@C2n : Exploring Molecular Qubits with Ca-Y Metal-Metal Bonds |
| Autors: Qiu, JW; Abella, L; Du, XY; Cao, ZK; He, ZW; Meng, QY; Yan, YJ; Poblet, JM; Sun, L; Rodríguez-Fortea, A; Chen, N |
| Any: 2024 Clau: Article |
| Revista: Journal Of The American Chemical Society |
| País: N/D |
| Títol: Experimental and computational aspects of molecular frustrated Lewis pairs for CO2 hydrogenation: en route for heterogeneous systems? |
| Autors: Riddhi, RK; Penas-Hidalgo, F; Chen, HM; Quadrelli, EA; Canivet, J; Mellot-Draznieks, C; Solé-Daura, A |
| Any: 2024 Clau: Review |
| Revista: Chemical Society Reviews |
| País: N/D |
| Títol: Reactive Force Field Development for Propane Dehydrogenation on Platinum Surfaces |
| Autors: Salom-Català, A; Strugovshchikov, E; Kazmierczak, K; Curulla-Ferré, D; Ricart, JM; Carbó, JJ |
| Any: 2024 Clau: Article |
| Revista: Journal Of Physical Chemistry c |
| País: N/D |
| Títol: Fluoride Clusterfullerenes: Tuning Metal-Metal Bonding and Magnetic Properties via Single Fluorine Atom Doping |
| Autors: Shen, Y; Roselló, Y; Abella, L; Qiu, JW; Du, XY; Meng, QY; Zheng, LH; Cao, ZK; He, ZW; Poblet, JM; Echegoyen, L; Sun, L; Rodríguez-Fortea, A; Chen, N |
| Any: 2024 Clau: Article |
| Revista: Journal Of The American Chemical Society |
| País: N/D |
| Títol: Photocatalytic CO2 reduction by Ni-substituted polyoxometalates: Structure-activity relationships and mechanistic insights |
| Autors: Talbi, K; Penas-Hidalgo, F; Robinson, AL; Gotico, P; Leibl, W; Mialane, P; Gomez-Mingot, M; Fontecave, M; Solé-Daura, A; Mellot-Draznieks, C; Dolbecq, A |
| Any: 2024 Clau: Article |
| Revista: Applied Catalysis B-Environmental |
| País: N/D |
| Títol: Mechanism Insight into Direct Amidation Catalyzed by Zr Salts: Evidence of Zr Oxo Clusters as Active Species |
| Autors: Zhang, YJ; Puiggalí-Jou, J; Mullaliu, A; Solé-Daura, A; Carbó, JJ; Parac-Vogt, TN; de Azambuja, F |
| Any: 2024 Clau: Article |
| Revista: Inorganic Chemistry |
| País: N/D |
| Títol: Reductive Hydrogenation of Sulfido-Bridged Tantalum Alkyl Complexes: A Mechanistic Insight |
| Autors: Carbó, J; Gómez, M; Hernández-Prieto, C; Hernán-Gómez, A; Martín, A; Mena, M; Puiggalí-Jou, J; Ricart, JM; Santamaría, C |
| Any: 2023 Clau: Article |
| Revista: Inorganic Chemistry |
| País: N/D |
| Títol: Influence of structural properties of zinc complexes with N4-donor ligands on the catalyzed cycloaddition of CO2 to epoxides into cyclic carbonates |
| Autors: El Aouni, N; Redondo, CL; Bin Yeamin, M; Aghmiz, A; Reguero, M; Masdeu-Bultó, AM |
| Any: 2023 Clau: Article |
| Revista: Molecular Catalysis |
| País: N/D |
| Títol: Fluorine-based Zn salan complexes |
| Autors: Essien, NB; Galvácsi, A; Kállay, C; Al-Hilaly, Y; González-Méndez, R; Akien, GR; Tizzard, GJ; Coles, SJ; Besora, M; Kostakis, GE |
| Any: 2023 Clau: Article |
| Revista: Dalton Transactions |
| País: N/D |
| Títol: Comparison of Computational Strategies for the Calculation of the Electronic Coupling in Intermolecular Energy and Electron Transport Processes |
| Autors: López, X; Sánchez-Mansilla, A; Sousa, C; Straatsma, TP; Broer, R; de Graaf, C |
| Any: 2023 Clau: Article |
| Revista: Journal Of Physical Chemistry a |
| País: N/D |
| Títol: Resolving the Mechanism for H2O2 Decomposition over Zr(IV)-Substituted Lindqvist Tungstate: Evidence of Singlet Oxygen Intermediacy |
| Autors: Maksimchuk, NV; Puiggalí-Jou, J; Zalomaeva, OV; Larionov, KP; Evtushok, VY; Soshnikov, IE; Solé-Daura, A; Kholdeeva, OA; Poblet, JM; Carbó, JJ |
| Any: 2023 Clau: Article |
| Revista: Acs Catalysis |
| País: N/D |
| Títol: The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry |
| Autors: Manni, GL; Galván, IF; Alavi, A; Aleotti, F; Aquilante, F; Autschbach, J; Avagliano, D; Baiardi, A; Bao, JJ; Battaglia, S; Birnoschi, L; Blanco-González, A; Bokarev, SI; Broer, R; Cacciari, R; Calio, PB; Carlson, RK; Couto, RC; Cerdán, L; Chibotaru, LF; Chilton, NF; Church, JR; Conti, I; Coriani, S; Cuéllar-Zuquin, J; Daoud, RE; Dattani, N; Decleva, P; de Graaf, C; Delcey, MG; De Vico, L; Dobrautz, W; Dong, SJS; Feng, RL; Ferré, N; Filatov, M; Gagliardi, L; Garavelli, M; González, L; Guan, YF; Guo, MY; Hennefarth, MR; Hermes, MR; Hoyer, CE; Huix-Rotllant, M; Jaiswal, VK; Kaiser, A; Kaliakin, DS; Khamesian, M; King, DS; Kochetov, V; Krosnicki, M; Kumaar, AA; Larsson, ED; Lehtola, S; Lepetit, MB; Lischka, H; Ríos, PL; Lundberg, M; Ma, DX; Mai, S; Marquetand, P; Merritt, ICD; Montorsi, F; Mörchen, M; Nenov, A; Nguyen, VHA; Nishimoto, Y; Oakley, MS; Olivucci, M; Oppel, M; Padula, D; Pandharkar, R; Phung, QM; Plasser, F; Raggi, G; Rebolini, E; Reiher, M; Rivalta, I; Roca-Sanjuán, D; Romig, T; Safari, AA; Sánchez-Mansilla, A; Sand, AM; Schapiro, I; Scott, TR; Segarra-Martí, J; Segatta, F; Sergentu, DC; Sharma, P; Shepard, R; Shu, YN; Staab, JK; Straatsma, TP; Sorensen, LK; Tenorio, BNC; Truhlar, DG; Ungur, L; Vacher, M; Veryazov, V; Voss, TA; Weser, O; Wu, DH; Yang, XC; Yarkony, D; Zhou, C; Zobel, JP; Lindh, R |
| Any: 2023 Clau: Article |
| Revista: Journal Of Chemical Theory And Computation |
| País: N/D |
| Títol: Bringing Selectivity in H/D Exchange Reactions Catalyzed by Metal Nanoparticles through Modulation of the Metal and the Ligand Shell |
| Autors: Martinez-Espinar, F; Salom-Català, A; Bresó-Femenia, E; Claver, C; Baletto, F; Ricart, JM; Chaudret, B; Carbó, JJ; Godard, C; Castillon, S |
| Any: 2023 Clau: Article |
| Revista: Inorganic Chemistry |
| País: N/D |
| Títol: Highly oxidized U(vi) within the smallest fullerene: gas-phase synthesis and computational study of boron-doped U@C27B |
| Autors: Moreno-Vicente, A; Alías-Rodríguez, M; Dunk, PW; de Graaf, C; Poblet, JM; Rodríguez-Fortea, A |
| Any: 2023 Clau: Article |
| Revista: Inorganic Chemistry Frontiers |
| País: N/D |
| Títol: Are U-U Bonds Inside Fullerenes Really Unwilling Bonds? |
| Autors: Moreno-Vicente, A; Roselló, Y; Chen, N; Echegoyen, L; Dunk, PW; Rodríguez-Fortea, A; de Graaf, C; Poblet, JM |
| Any: 2023 Clau: Article |
| Revista: Journal Of The American Chemical Society |
| País: N/D |
| Títol: Accelerating water oxidation - a mixed Co/Fe polyoxometalate with improved turnover characteristics |
| Autors: Soriano-López, J; Steuber, FW; Mulahmetovic, M; Besora, M; Clemente-Juan, JM; O'Doherty, M; Zhu, NY; Hill, CL; Coronado, E; Poblet, JM; Schmitt, W |
| Any: 2023 Clau: Article |
| Revista: Chemical Science |
| País: N/D |
| Títol: A Nonorthogonal Configuration Interaction Approach to Singlet Fission in Perylenediimide Compounds |
| Autors: Sousa, C; Sánchez-Mansilla, A; Broer, R; Straatsma, TP; de Graaf, C |
| Any: 2023 Clau: Article |
| Revista: Journal Of Physical Chemistry a |
| País: N/D |
| Títol: Electrocatalytic Reduction of Dinitrogen to Ammonia with Water as Proton and Electron Donor Catalyzed by a Combination of a Tri-ironoxotungstate and an Alkali Metal Cation |
| Autors: Tzaguy, A; Masip-Sánchez, A; Avram, L; Solé-Daura, A; López, X; Poblet, JM; Neumann, R |
| Any: 2023 Clau: Article |
| Revista: Journal Of The American Chemical Society |
| País: N/D |
| Títol: Actinide-lanthanide single electron metal-metal bond formed in mixed-valence di-metallofullerenes |
| Autors: Yan, YJ; Abella, L; Sun, R; Fang, YH; Roselló, Y; Shen, Y; Jin, MH; Rodríguez-Fortea, A; de Graaf, C; Meng, QY; Yao, YR; Echegoyen, L; Wang, BW; Gao, S; Poblet, JM; Chen, N |
| Any: 2023 Clau: Article |
| Revista: Nature Communications |
| País: N/D |
| Títol: Pt-IV-Containing Hexaplatinate(II) [(PtPtII)-Pt-IV O-6(6)(AsO2(CH3)(2))(6)](2-) and Hexapalladate(II) [(PtPdII)-Pd-IV O-6(6)(AsO2(CH3)(2))(6)](2-) |
| Autors: Zhang, JY; Bhattacharya, S; Khsara, BE; Nisar, T; Müller, A; Besora, M; Poblet, JM; Wagner, V; Kuhnert, N; Kortz, U |
| Any: 2023 Clau: Article |
| Revista: Inorganic Chemistry |
| País: N/D |
| Títol: Enantioselective Catalysis with Pyrrolidinyl Gold(I) Complexes: DFT and NEST Analysis of the Chiral Binding Pocket |
| Autors: Zuccarello, G; Nannini, LJ; Arroyo-Bondía, A; Fincias, N; Arranz, I; Pérez-Jimeno, AH; Peeters, M; Martín-Torres, I; Sadurní, A; García-Vázquez, V; Wang, YF; Kirillova, MS; Montesinos-Magraner, M; Caniparoli, U; Núñez, G; Maseras, F; Besora, M; Escofet, I; Echavarren, AM |
| Any: 2023 Clau: Article |
| Revista: Jacs Au |
| País: N/D |
| Títol: N=N Bond Cleavage by Tantalum Hydride Complexes: Mechanistic Insights and Reactivity |
| Autors: Alvarez-Ruiz, E; Carbó, JJ; Gómez, M; Hernández-Prieto, C; Hernán-Gómez, A; Martín, A; Mena, M; Ricart, JM; Salom-Català, A; Santamaría, C |
| Any: 2022 Clau: Article |
| Revista: Inorganic Chemistry |
| País: N/D |
| Títol: Quantum dynamics simulations of the thermal and light-induced high-spin to low-spin relaxation in Fe(bpy)(3) and Fe(mtz)(6) |
| Autors: Alías-Rodríguez, M; Huix-Rotllant, M; de Graaf, C |
| Any: 2022 Clau: Article |
| Revista: Faraday Discussions |
| País: N/D |
| Títol: Molecular Transition Metal Oxide Electrocatalysts for the Reversible Carbon Dioxide-Carbon Monoxide Transformation |
| Autors: Azaiza-Dabbah, D; Vogt, C; Wang, F; Masip-Sánchez, A; Graaf, C; Poblet, JM; Haviv, E; Neumann, R |
| Any: 2022 Clau: Article |
| Revista: Angewandte Chemie (International Ed. Print) |
| País: N/D |
| Títol: Effective Storage of Electrons in Water by the Formation of Highly Reduced Polyoxometalate Clusters |
| Autors: Chen, JJ; Vilà-Nadal, L; Solé-Daura, A; Chisholm, G; Minato, T; Busche, C; Zhao, TT; Kandasamy, B; Ganin, AY; Smith, RM; Colliard, I; Carbó, JJ; Poblet, JM; Nyman, M; Cronin, L |
| Any: 2022 Clau: Article |
| Revista: Journal Of The American Chemical Society |
| País: N/D |
| Títol: When Identification of the Reduction Sites in Mixed Molybdenum/Tungsten Keggin-Type Polyoxometalate Hybrids Turns Out Tricky |
| Autors: Laurans, M; Mattera, M; Salles, R; K'Bidi, L; Gouzerh, P; Renaudineau, S; Volatron, F; Guillemot, G; Blanchard, S; Izzet, G; Solé-Daura, A; Poblet, JM; Proust, A |
| Any: 2022 Clau: Article |
| Revista: Inorganic Chemistry |
| País: N/D |
| Títol: Mechanistic Insights of Photocatalytic CO2 Reduction: Experimental versus Computational Studies |
| Autors: Masdeu-Bultó, AM; Reguero, M; Claver, C |
| Any: 2022 Clau: Review |
| Revista: European Journal Of Inorganic Chemistry |
| País: N/D |
| Títol: Seeking the Optimal Descriptor for SN2 Reactions through Statistical Analysis of Density Functional Theory Results |
| Autors: Morán-González, L; Besora, M; Maseras, F |
| Any: 2022 Clau: Article |
| Revista: Journal Of Organic Chemistry |
| País: N/D |
| Títol: Understanding the Binding Properties of N-heterocyclic Carbenes through BDE Matrix App |
| Autors: Morán-González, L; Pedregal, JRG; Besora, M; Maseras, F |
| Any: 2022 Clau: Article |
| Revista: European Journal Of Inorganic Chemistry |
| País: N/D |
| Títol: Immobilized Molecular Catalysts for CO2 Photoreduction |
| Autors: Reguero, M; Claver, C; Carrilho, RMB; Masdeu-Bultó, AM |
| Any: 2022 Clau: Review |
| Revista: Advanced Sustainable Systems |
| País: N/D |
| Títol: GronOR: Scalable and Accelerated Nonorthogonal Configuration Interaction for Molecular Fragment Wave Functions |
| Autors: Straatsma, TP; Broer, R; Sánchez-Mansilla, A; Sousa, C; de Graaf, C |
| Any: 2022 Clau: Article |
| Revista: Journal Of Chemical Theory And Computation |
| País: N/D |
| Títol: On the role of dynamic electron correlation in non-orthogonal configuration interaction with fragments |
| Autors: Sánchez-Mansilla, A; Sousa, C; Kathir, RK; Broer, R; Straatsma, TP; de Graaf, C |
| Any: 2022 Clau: Article |
| Revista: Physical Chemistry Chemical Physics |
| País: N/D |
| Títol: Synthesis and Structural Characterization of Multi-Molybdenum-Substituted Preyssler-type Phosphotungstates |
| Autors: Wihadi, MNK; Haioka, T; Kojima, T; López, X; Ueda, T; Sano, T; Sadakane, M |
| Any: 2022 Clau: Article |
| Revista: European Journal Of Inorganic Chemistry |
| País: N/D |
| Títol: A rare diiodo-L-tyrosine copper(II) complexes - Crystal and molecular structure of materials stabilized by weak interactions |
| Autors: Wojciechowska, A; de Graaf, C; Rojek, T; Jerzykiewicz, M; Malik, M; Gagor, A; Duczmal, M |
| Any: 2022 Clau: Article |
| Revista: Polyhedron |
| País: N/D |
| Títol: New phosphotetradecavanadate hybrids: crystal structure, DFT analysis, stability and binding interactions with bio-macromolecules |
| Autors: Zarroug, R; Artetxe, B; Ayed, B; López, X; Ribeiro, N; Correia, I; Pessoa, JC |
| Any: 2022 Clau: Article |
| Revista: Dalton Transactions |
| País: N/D |
| Títol: Two Copper-Carbenes from One Diazo Compound |
| Autors: Alvarez, M; Besora, M; Molina, F; Maseras, F; Belderrain, TR; Pérez, PJ |
| Any: 2021 Clau: Article |
| Revista: Journal Of The American Chemical Society |
| País: N/D |
| Títol: Ultrafast Intersystem Crossing in Xanthone from Wavepacket Dynamics |
| Autors: Alías-Rodríguez, M; De Graaf, C; Huix-Rotllant, M |
| Any: 2021 Clau: Article |
| Revista: Journal Of The American Chemical Society |
| País: N/D |
| Títol: TDR/TFG, una collaboració entre universitat i ensenyament secundari: Una experiència en el camp de lensenyament de Química |
| Autors: Anna Maria Masdeu i Bultó; Eva Pocurull Aixalà; Maria del Mar Reguero de la Poza; Ester Borrell Vilanova |
| Any: 2021 Clau: Article |
| Revista: Revista Del Cidui: Congrés Internacional De Docència Universitària I Innovació |
| País: N/D |
| Títol: Understanding polyoxometalates as water oxidation catalysts through iron vs. cobalt reactivity |
| Autors: Azmani, K; Besora, M; Soriano-López, J; Landolsi, M; Teillout, AL; de Oliveira, P; Mbomekallé, IM; Poblet, JM; Galán-Mascarós, JR |
| Any: 2021 Clau: Article |
| Revista: Chemical Science |
| País: N/D |
| Títol: Computational insights into metal-catalyzed asymmetric hydrogenation |
| Autors: Besora, M; Maseras, F |
| Any: 2021 Clau: Review |
| Revista: Advances In Catalysis |
| País: N/D |
| Títol: Discovery and Supramolecular Interactions of Neutral Palladium-Oxo Clusters Pd-16 and Pd-24 |
| Autors: Bhattacharya, S; Basu, U; Haouas, M; Su, P; Espenship, MF; Wang, F; Solé-Daura, A; Taffa, DH; Wark, M; Poblet, JM; Laskin, J; Cadot, E; Kortz, U |
| Any: 2021 Clau: Article |
| Revista: Angewandte Chemie (International Ed. Print) |
| País: N/D |
| Títol: The mechanism behind the photochromism and photomagnetism of type II biindenylidenediones: multiconfigurational, perturbative and density functional theory studies |
| Autors: Castro, PJ; Reguero, M |
| Any: 2021 Clau: Article |
| Revista: Physical Chemistry Chemical Physics |
| País: N/D |
| Títol: Molecular Transition Metal Oxide Electrocatalysts for the Reversible Carbon Dioxide¿Carbon Monoxide Transformation |
| Autors: Dima Azaiza¿Dabbah; Charlotte Vogt; Fei Wang; Albert Masip¿Sánchez; Coen de Graaf; Josep M. Poblet; Eynat Haviv; Ronny Neumann |
| Any: 2021 Clau: Article |
| Revista: Angewandte Chemie |
| País: N/D |
| Títol: Lignocellulosic residues as catalysts for CO2 fixation: complementary experimental and computational approaches |
| Autors: El Ouahabi, MS; Bin Yeamin, M; Rivas, R; El Guemmout, F; Reguero, M; Masdeu-Bultó, AM; Aghmiz, A |
| Any: 2021 Clau: Article |
| Revista: Cellulose |
| País: N/D |
| Títol: Density Functional Theory-Inspired Design of Ir/P,S-Catalysts for Asymmetric Hydrogenation of Olefins |
| Autors: Faiges, J; Borràs, C; Pastor, IM; Pàmies, O; Besora, M; Diéguez, M |
| Any: 2021 Clau: Article |
| Revista: Organometallics |
| País: N/D |
| Títol: Crystal Structure and DFT Calculations of Zn(II)-NN¿O Schiff Base Complex |
| Autors: Iksi, S; Guemmout, E; Reguero, M; Masdeu-Bultó, AM; Aghmiz, A |
| Any: 2021 Clau: Article |
| Revista: Journal Of Chemical Crystallography |
| País: N/D |
| Títol: Activation of H2O2 over Zr(IV). Insights from Model Studies on Zr-Monosubstituted Lindqvist Tungstates |
| Autors: Maksimchuk, NV; Evtushok, VY; Zalomaeva, OV; Maksimov, GM; Ivanchikova, ID; Chesalov, YA; Eltsov, IV; Abramov, PA; Glazneva, TS; Yanshole, VV; Kholdeeva, OA; Errington, RJ; Solé-Daura, A; Poblet, JM; Carbó, JJ |
| Any: 2021 Clau: Article |
| Revista: Acs Catalysis |
| País: N/D |
| Títol: Insights from Adsorption and Electron Modification Studies of Polyoxometalates on Surfaces for Molecular Memory Applications |
| Autors: Moors, M; Warneke, J; López, X; de Graaf, C; Abel, B; Monakhov, KY |
| Any: 2021 Clau: Review |
| Revista: Accounts Of Chemical Research |
| País: N/D |
| Títol: Peptide Hydrolysis by Metal (Oxa)cyclen Complexes: Revisiting the Mechanism and Assessing Ligand Effects |
| Autors: Norjmaa, G; Solé-Daura, A; Besora, M; Ricart, JM; Carbó, JJ |
| Any: 2021 Clau: Article |
| Revista: Inorganic Chemistry |
| País: N/D |
| Títol: Computational study of the staircase molecular conductivity of polyoxovanadates adsorbed on Au(111)dagger |
| Autors: Notario-Estévez, A; López, X; de Graaf, C |
| Any: 2021 Clau: Article |
| Revista: Dalton Transactions |
| País: N/D |
| Títol: Short-Acting Sedative-Analgesic Drugs Protect Against Development of Ventilator-Associated Events in Children: Secondary Analysis of the EUVAE Study |
| Autors: Peña-López Y; Ramírez-Estrada S; Serrano-Megías M; Lagunes L; Rello J; EUVAE Study Group |
| Any: 2021 Clau: Article |
| Revista: Respiratory Care |
| País: N/D |
| Títol: Gating the conductance of extended metal atom chains: a computational analysis of Ru-3(dpa)(4)(NCS)(2) and [Ru-3(npa)(4)(NCS)(2)] |
| Autors: Spivak, M; de Graaf, C; Arcisauskaite, V; López, X |
| Any: 2021 Clau: Article |
| Revista: Physical Chemistry Chemical Physics |
| País: N/D |
| Títol: Tuning Photoinduced Electron Transfer in POM-Bodipy Hybrids by Controlling the Environment: Experiment and Theory |
| Autors: Toupalas, G; Karlsson, J; Black, FA; Masip-Sánchez, A; López, X; Ben M'Barek, Y; Blanchard, S; Proust, A; Alves, S; Chabera, P; Clark, IP; Pullerits, T; Poblet, JM; Gibson, EA; Izzet, G |
| Any: 2021 Clau: Article |
| Revista: Angewandte Chemie (International Ed. Print) |
| País: N/D |
| Títol: Tuning Photoinduced Electron Transfer in POM-Bodipy Hybrids by Controlling the Environment: Experiment and Theory |
| Autors: Toupalas, Georgios; Karlsson, Joshua; Black, Fiona A.; Masip-Sánchez, Albert; López, Xavier; Ben M'Barek, Youssef; Blanchard, Sébastien; Proust, Anna; Alves, Sandra; Chabera, Pavel; Clark, Ian P.; Pullerits, Tönu; Poblet, Josep M.; Gibson, Elizabeth A.; Izzet, Guillaume |
| Any: 2021 Clau: Article |
| Revista: Angewandte Chemie |
| País: N/D |
| Títol: Decavanadate salts of piperidine and triethanolamine: A combined experimental and theoretical study |
| Autors: Zarroug R; Abdallah AH; Guionneau P; Masip-Sánchez A; López X; Ayed B |
| Any: 2021 Clau: Article |
| Revista: Journal Of Molecular Structure |
| País: N/D |
| Títol: Reaction Pathway Discrimination in Alkene Oxidation Reactions by Designed Ti-Siloxy-Polyoxometalates |
| Autors: Zhang, T; Solé-Daura, A; Fouilloux, H; Poblet, JM; Proust, A; Carbó, JJ; Guillemot, G |
| Any: 2021 Clau: Article |
| Revista: Chemcatchem |
| País: N/D |
| Llibres / Books |
| 2021 | 2022 | 2023 | 2024 | 2025 |
|---|
| Capítols de Llibre / Book chapters |
| 2021 | 2022 | 2023 | 2024 | 2025 |
|---|
| Títol: Computational modeling of the epoxidation of alkenes with hydrogen peroxide catalyzed by transition metal-substituted polyoxometalates |
| Autors: Solé-Daura A; Carbó JJ |
| Any: 2024 Clau: Book Chapters |
| Títol: Spain |
| Autors: Valverde M; Carvajal JJ; Álvarez MEG; López MDJ; Reguero MdM; Castelló M |
| Any: 2024 Clau: Book Chapters |
| Títol: Tutorial for Non-Orthogonal Configuration Interaction Fragment Studies Using GronOR |
| Autors: Straatsma TP; Broer R; de Graaf C |
| Any: 2023 Clau: Book Chapters |
| Títol: Non-Orthogonal Configuration Interaction for Fragments |
| Autors: de Graaf C; Broer R; Straatsma TP |
| Any: 2023 Clau: Book Chapters |
| Altres Documents / Other documents |
| 2021 | 2022 | 2023 | 2024 | 2025 |
|---|
| Patents Sol.licitades / Patents |
| 2021 | 2022 | 2023 | 2024 | 2025 |
|---|
| Congressos / Conferences |
| 2021 | 2022 | 2023 | 2024 | 2025 |
|---|
| Autor/a: Genesis Guarimata Salinas; Joan J. Carvajal; Mar Reguero; Mireia Valverde; Cally Guerin |
| Títol: ANALYSIS OF RESEARCH SUPERVISION DEVELOPMENT: A COMPARISON BETWEEN SPAIN AND AUSTRALIA |
| Congrés/acte: Edulearn14: 6th International Conference On Education And New Learning Technologies |
| Congrés/acte: Speaker |
| Any: 2024 |
| Autor/a: Guarimata Salinas G, Reguero M, and Valverde M |
| Títol: Is it Worthwhile? Evaluating the impact of academic development programs for doctoral supervisors |
| Congrés/acte: N/D |
| Congrés/acte: Conference and other non published contributions |
| Any: 2024 |
