Resultats - Química Quàntica
Química Quàntica
| Tesis Doctorals Dirigides / Theses |
| 2019 | 2020 | 2021 | 2022 | 2023 |
|---|
| Títol: Efficient catalysts for water oxidation: synthesis, characterization and computational study |
| Autor: Azmani Oualite, Khalid |
| Director: Poblet Rius, Josep Maria |
| Universitat: N/D |
| Any: 2023 |
| País: N/D |
| Títol: Modeling the Self-Assembly of Cage Molecules |
| Autor: Pérez Soto, Raul |
| Director: Gumá Padró, José; Besora Bonet, Maria |
| Universitat: N/D |
| Any: 2022 |
| País: N/D |
| Títol: Computational Analysis of the Catalytic and Ferroelectric Properties of Polyoxometalates |
| Autor: Wang, Fei |
| Director: Arenas Prat, Meritxell; Joven Maried, Jorge; Solà Alberich, Rosa Maria; Poblet Rius, Josep Maria; De Graaf, Cornelis |
| 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 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: Arenas Prat, Meritxell; Joven Maried, Jorge; Solà Alberich, Rosa Maria; 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: Computations on Endohedral Metallofullerenes: Functionalization, Substitution, M-M Bonding and Properties |
| Autor: Moreno Vicente, Antonio |
| Director: Rodríguez Fortea, Antonio |
| Universitat: N/D |
| Any: 2021 |
| País: N/D |
| Títol: Nucleophilic boryl motifs and alpha-borylcarbanions: reactivity and trends |
| Autor: Maza Quiroga, Ricardo José |
| Director: Fernández Gutiérrez, Maria Elena; Carbó Martin, Jorge Juan |
| Universitat: N/D |
| Any: 2021 |
| País: N/D |
| Títol: I catalytic co 2 cycloaddition with epoxides into cyclic carbonate s: synergies from computational to experimental studies |
| Autor: Md Bin Yeamin |
| Director: María Del Mar Reguero; Anna Maria Masdeu I Bultó |
| Universitat: N/D |
| Any: 2021 |
| País: N/D |
| Títol: Mputations on endohedral metallofullerenes: functionalization, substitution, m-m bonding and properties |
| Autor: Antonio Moreno Vicente |
| Director: Antonio Rodríguez Fortea |
| Universitat: N/D |
| Any: 2021 |
| País: N/D |
| Títol: Theoretical study of polyoxovanadates: analysis of structural, magnetic and transport properties |
| Autor: Almudena Notario Estévez |
| Director: Cornelis De Graaf; Xavier López Fernández |
| 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 |
| Títol: Theoretical study of Polyoxovanadates: Analysis of structural, magnetic and transport properties. |
| Autor: Notario Estevez, Almudena |
| Director: De Graaf, Cornelis; López Fernández, Javier |
| Universitat: N/D |
| Any: 2021 |
| País: N/D |
| Títol: You cannot be serious! Crisis climática, autorización de proyectos carbono-intensivos y su control judicial |
| Autor: Medici, Gastón Alejandro |
| Director: Borràs Pentinat, Susana; De Graaf, Cornelis; Poblet Rius, Josep Maria; Jaria Manzano, Jordi |
| Universitat: N/D |
| Any: 2021 |
| País: N/D |
| Títol: You cannot be serious! Crisis climática, autorización de proyectos carbono-intensivos y su control judicial |
| Autor: Medici, Gastón Alejandro |
| Director: Borràs Pentinat, Susana; De Graaf, Cornelis; Poblet Rius, Josep Maria; Jaria Manzano, Jordi |
| Universitat: N/D |
| Any: 2021 |
| 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: Theoretical study of Polyoxovanadates: Analysis of structural, magnetic and transport properties. |
| Autor: Notario Estevez, Almudena |
| Director: De Graaf, Cornelis; López Fernández, Javier |
| Universitat: N/D |
| Any: 2021 |
| País: N/D |
| Títol: NEW HORIZONS IN COMPUTATIONAL MODELING OF POLYOXOMETALATES: BIOLOGICAL ACTIVITY, ENERGY STORAGE AND SUSTAINABLE CATALYSIS |
| Autor: Solé Daura, Albert |
| Director: Poblet Rius, Josep Maria (Autor O Coautor) ; Carbó Martin, Jorge Juan |
| Universitat: N/D |
| Any: 2020 |
| País: N/D |
| Títol: Theoretical study of the excited state lifetime by ligand modifications and the vibrational anharmonicity for Fe(II) and Ru(II) complexes |
| Autor: Wu, Jianfang |
| Director: De Graaf, Cornelis |
| Universitat: N/D |
| Any: 2020 |
| País: N/D |
| Títol: NEW HORIZONS IN COMPUTATIONAL MODELING OF POLYOXOMETALATES: BIOLOGICAL ACTIVITY, ENERGY STORAGE AND SUSTAINABLE CATALYSIS |
| Autor: Solé Daura, Albert |
| Director: Poblet Rius, Josep Maria (Autor O Coautor) ; Carbó Martin, Jorge Juan |
| Universitat: N/D |
| Any: 2020 |
| País: N/D |
| Publicacions en Revista / Papers |
| 2019 | 2020 | 2021 | 2022 | 2023 |
|---|
| Títol: P-Stereogenic Ir-MaxPHOX: A Step toward Privileged Catalysts for Asymmetric Hydrogenation of Nonchelating Olefins |
| Autors: Biosca, M; de la Cruz-Sánchez, P; Faiges, J; Margalef, J; Salomó, E; Riera, A; Verdaguer, X; Ferré, J; Maseras, F; Besora, M; Pamies, O; Diéguez, M |
| Any: 2023 Clau: Article |
| Revista: Acs Catalysis |
| País: N/D |
| Títol: P-Stereogenic Ir-MaxPHOX: A Step toward Privileged Catalysts for Asymmetric Hydrogenation of Nonchelating Olefins |
| Autors: Biosca, Maria; de la Cruz-Sánchez, Pol; Faiges, Jorge; Margalef, Jèssica; Salomó, Ernest; Riera, Antoni; Verdaguer, Xavier; Ferré, Joan; Maseras, Feliu; Besora, Maria; Pàmies, Oscar; Diéguez, Montserrat |
| Any: 2023 Clau: Article |
| Revista: Acs Catalysis |
| País: N/D |
| Títol: Th@C2(8)-C84 and Th@Cs(15)-C84: impact of actinide metal ions on the electronic structures of actinide endohedral metallofullerenes |
| Autors: Cao, TT; Meng, QY; Fu, Z; Shen, Y; Yan, YJ; Wang, Q; Zhao, B; Wang, WX; Merimi, K; Rodríguez-Fortea, A; Yao, YR; Chen, N |
| Any: 2023 Clau: Article |
| Revista: Inorganic Chemistry Frontiers |
| País: N/D |
| Títol: Reductive Hydrogenation of Sulfido-Bridged Tantalum Alkyl Complexes: A Mechanistic Insight |
| Autors: Carbo, J; Gomez, M; Hernandez-Prieto, C; Hernan-Gomez, A; Martin, A; Mena, M; Puiggali-Jou, J; Ricart, JM; Santamaria, C |
| Any: 2023 Clau: Article |
| Revista: Inorganic Chemistry |
| País: N/D |
| Títol: Boron-Copper 1,3-Rearrangement: the New Concept Behind the Boryl Migration from C(sp2) in Alkenyl Boranes to C(sp3) |
| Autors: Dominguez-Molano, P; Weeks, R; Maza, RJ; Carbó, JJ; Fernández, E |
| Any: 2023 Clau: Article |
| Revista: Angewandte Chemie (International Ed. Print) |
| 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: Fluorine-based Zn salan complexes |
| Autors: Essien, Nsikak B.; Galvácsi, Antal; Kállay, Csilla; Al-Hilaly, Youssra; González-Méndez, Ramón; Akien, Geoffrey R.; Tizzard, Graham J.; Coles, Simon J.; Besora, Maria; Kostakis, George E. |
| Any: 2023 Clau: Article |
| Revista: Dalton Transactions |
| País: N/D |
| Títol: The OpenMolcas <i>Web</i>: A Community-Driven Approach to Advancing Computational Chemistry |
| Autors: Li Manni, Giovanni; FdezGalván, Ignacio; Alavi, Ali; Aleotti, Flavia; Aquilante, Francesco; Autschbach, Jochen; Avagliano, Davide; Baiardi, Alberto; Bao, Jie J.; Battaglia, Stefano; Birnoschi, Letitia; Blanco-González, Alejandro; Bokarev, Sergey I.; Broer, Ria; Cacciari, Roberto; Calio, Paul B.; Carlson, Rebecca K.; Carvalho Couto, Rafael; Cerdán, Luis; Chibotaru, Liviu F.; Chilton, Nicholas F.; Church, Jonathan Richard; Conti, Irene; Coriani, Sonia; Cuéllar-Zuquin, Juliana; Daoud, Razan E.; Dattani, Nike; Decleva, Piero; de Graaf, Coen; Delcey, Mickaël G.; De Vico, Luca; Dobrautz, Werner; Dong, Sijia S.; Feng, Rulin; Ferré, Nicolas; Filatov(Gulak), Michael; Gagliardi, Laura; Garavelli, Marco; González, Leticia; Guan, Yafu; Guo, Meiyuan; Hennefarth, Matthew R.; Hermes, Matthew R.; Hoyer, Chad E.; Huix-Rotllant, Miquel; Jaiswal, Vishal Kumar; Kaiser, Andy; Kaliakin, Danil S.; Khamesian, Marjan; King, Daniel S.; Kochetov, Vladislav; Kro?nicki, Marek; Kumaar, Arpit Arun; Larsson, Ernst D.; Lehtola, Susi; Lepetit, Marie-Bernadette; Lischka, Hans; López Ríos, Pablo; Lundberg, Marcus; Ma, Dongxia; Mai, Sebastian; Marquetand, Philipp; Merritt, Isabella CD.; Montorsi, Francesco; Mörchen, Maximilian; Nenov, Artur; Nguyen, Vu Ha Anh; Nishimoto, Yoshio; Oakley, Meagan S.; Olivucci, Massimo; Oppel, Markus; Padula, Daniele; Pandharkar, Riddhish; Phung, Quan Manh; Plasser, Felix; Raggi, Gerardo; Rebolini, Elisa; Reiher, Markus; Rivalta, Ivan; Roca-Sanjuán, Daniel; Romig, Thies; Safari, Arta Anushirwan; Sánchez-Mansilla, Aitor; Sand, Andrew M.; Schapiro, Igor; Scott, Thais R.; Segarra-Martí, Javier; Segatta, Francesco; Sergentu, Dumitru-Claudiu; Sharma, Prachi; Shepard, Ron; Shu, Yinan; Staab, Jakob K.; Straatsma, Tjerk P.; Sørensen, Lasse Kragh; Tenorio, Bruno Nunes Cabral; Truhlar, Donald G.; Ungur, Liviu; Vacher, Morgane; Veryazov, Valera; Voß, Torben Arne; Weser, Oskar; Wu, Dihua; Yang, Xuchun; Yarkony, David; Zhou, Chen; Zobel, JPatrick; Lindh, Roland |
| Any: 2023 Clau: Article |
| Revista: Journal Of Chemical Theory And Computation |
| País: N/D |
| Títol: Structurally Defined Water-Soluble Metallofullerene Derivatives towards Biomedical Applications |
| Autors: Li Y; Biswas R; Kopcha WP; Dubroca T; Abella L; Sun Y; Crichton RA; Rathnam C; Yang L; Yeh YW; Kundu K; Rodríguez-Fortea A; Poblet JM; Lee KB; Hill S; Zhang J |
| Any: 2023 Clau: Article |
| Revista: Angewandte Chemie (International Ed. Print) |
| País: N/D |
| Títol: Non-orthogonal Configuration Interaction Study on the Effect of Thermal Distortions on the Singlet Fission Process in Photoexcited Pure and B,N-Doped Pentacene Crystals |
| Autors: López, X; Straatsma, TP; Sánchez-Mansilla, A; de Graaf, C |
| Any: 2023 Clau: Article |
| Revista: Journal Of Physical Chemistry c |
| 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; Galvan, 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: Timing of intubation and ICU mortality in COVID-19 patients: a retrospective analysis of 4198 critically ill patients during the first and second waves |
| Autors: Manrique S; Claverias L; Magret M; Masclans JR; Bodi M; Trefler S; Canadell L; Díaz E; Sole-Violan J; Bisbal-Andrés E; Natera RG; Moreno AA; Vallverdu M; Ballesteros JC; Socias L; Vidal FG; Sancho S; Martin-Loeches I; Rodriguez A |
| Any: 2023 Clau: Article |
| Revista: Bmc Anesthesiology |
| 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: Bringing Selectivity in H/D Exchange Reactions Catalyzed by Metal Nanoparticles through Modulation of the Metal and the Ligand Shell |
| Autors: Martinez-Espinar, Francisco; Salom-Català, Antoni; Bresó-Femenia, Emma; Claver, Carmen; Baletto, Francesca; Ricart, Josep M.; Chaudret, Bruno; Carbó, Jorge J.; Godard, Cyril; Castillon, Sergio |
| 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: Are U¿U Bonds Inside Fullerenes Really Unwilling Bonds? |
| Autors: Moreno-Vicente, Antonio; Roselló, Yannick; Chen, Ning; Echegoyen, Luis; Dunk, Paul W.; Rodríguez-Fortea, Antonio; de Graaf, Coen; Poblet, Josep M. |
| Any: 2023 Clau: Article |
| Revista: Journal Of The American Chemical Society |
| País: N/D |
| Títol: A thirty-year old mystery solved: identification of a new heptatungstate from non-aqueous solutions |
| Autors: Shiels, D; Pascual-Borràs, M; Waddell, PG; Wills, C; Poblet, JM; Errington, RJ |
| Any: 2023 Clau: Article |
| Revista: Chemical Communications |
| 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: U@Cs(4)-C82: A Different Cage Isomer with Reactivity Controlled by U-Sumanene Interaction |
| Autors: Wang, Q; Abella, L; Yao, YR; Yan, YJ; Torrens, D; Meng, QY; Yang, SF; Poblet, JM; Rodríguez-Fortea, A; Chen, N |
| Any: 2023 Clau: Article |
| Revista: Inorganic Chemistry |
| 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: Effects of Solvents on Reaction Products: Synthesis of Endohedral Metallofullerene Oxazoline and Epoxide |
| Autors: Yang, ST; Zhou, XY; Hu, YJ; Abella, L; Yao, YR; Peng, P; Zhang, QY; Rodríguez-Fortea, A; Poblet, JM; Li, FF |
| Any: 2023 Clau: Article |
| Revista: Journal Of Organic Chemistry |
| 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; Muller, A; Besora, M; Poblet, JM; Wagner, V; Kuhnert, N; Kortz, U |
| Any: 2023 Clau: Article |
| Revista: Inorganic Chemistry |
| País: N/D |
| Títol: ScY@C3v(8)-C82: Metal-Metal ¿2 Bond in Mixed Rare-Earth Di-metallofullerenes¿ |
| Autors: Zheng, LH; Roselló, Y; Yan, YJ; Yao, YR; Fan, XL; Poblet, JM; Rodríguez-Fortea, A; Chen, N |
| Any: 2023 Clau: Article |
| Revista: Chinese Journal Of 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: Quantum dynamics simulations of the thermal and light-induced high-spin to low-spin relaxation in Fe(bpy)(3) and Fe(mtz)(6) |
| Autors: Alias-Rodriguez, 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, Dima; Vogt, Charlotte; Wang, Fei; Masip-Sanchez, Albert; Graaf, Coen; Poblet, Josep M.; Haviv, Eynat; Neumann, Ronny; |
| 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 T; 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: Impact of Aspergillus spp. isolation in the first 24 hours of admission in critically ill patients with severe influenza virus pneumonia |
| Autors: Claverias, L.; Daniel, X.; Martin-Loeches, I; Vidal-Cortez, P.; Gomez-Bertomeu, F.; Trefler, S.; Zaragoza, R.; Borges-Sa, M.; Reyes, L. F.; Quindos, G.; Peman, J.; Bodi, M.; Diaz, E.; Sarvise, C.; Pico, E.; Papiol, E.; Sole-Violan, J.; Marin-Corral, J.; Guardiola, J. J.; Rodriguez, A.;GETGAG SEMICYUC Working Grp |
| Any: 2022 Clau: Article |
| Revista: Medicina Intensiva |
| País: N/D |
| Títol: Computational Modelling of the Interactions Between Polyoxometalates and Biological Systems |
| Autors: Gil A; Carbó JJ |
| Any: 2022 Clau: Review |
| Revista: Frontiers In Chemistry |
| País: N/D |
| Títol: Synthesis and Structural Characterization of Multi-Molybdenum-Substituted Preyssler-type Phosphotungstates |
| Autors: Khoiru Wihadi MN; 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: Quantitative and structural analysis of water association in water-lithium bromide-1,3-dimethylimidazolium chloride mixtures |
| Autors: Latorre-Arca D; Soledad Larrechi M; Salavera D; Coronas A; Rodríguez-Fortea A; Rivera-Pousa A; Méndez-Morales T; Varela LM |
| Any: 2022 Clau: Article |
| Revista: Journal Of Molecular Liquids |
| 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: Multicomponent Reactions among Alkyl Isocyanides, sp Reactants, and sp 2Carbon Cages |
| Autors: Li Y; Kopcha WP; Rodriguez-Fortea A; Zhang J |
| Any: 2022 Clau: Article |
| Revista: Synlett |
| País: N/D |
| Títol: Secondary use of data extracted from a clinical information system to assess the adherence of tidal volume and its impact on outcomes |
| Autors: Manrique S; Ruiz-Botella M; Rodríguez A; Gordo F; Guardiola JJ; Bodí M; Gómez J |
| Any: 2022 Clau: Article |
| Revista: Medicina Intensiva |
| 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 S(N)2 Reactions through Statistical Analysis of Density Functional Theory Results |
| Autors: Moran-Gonzalez, Lucia; Besora, Maria; Maseras, Feliu; |
| 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: Moran-Gonzalez, Lucia; Pedregal, Jaime Rodriguez-Guerra; Besora, Maria; Maseras, Feliu; |
| Any: 2022 Clau: Article |
| Revista: European Journal Of Inorganic Chemistry |
| País: N/D |
| Títol: Site-Selective (Z)-alpha-Borylalkenyl Copper Systems for Nucleophilic Stereodefined Allylic Coupling |
| Autors: Pujol M; Maza RJ; Salvado O; Carbó JJ; Fernández E |
| Any: 2022 Clau: Article |
| Revista: Angewandte Chemie (International Ed. Print) |
| País: N/D |
| Títol: Discovery of Polythioplatinate(II) [Pt3S2(SO3)6]10- and Study of Its Solution and Catalytic Properties |
| Autors: Rajan A; Elcheikh Mahmoud M; Wang F; Bhattacharya S; Mougharbel AS; Ma X; Müller AB; Nisar T; Taffa DH; Poblet JM; Kuhnert N; Wagner V; Wark M; Kortz U |
| Any: 2022 Clau: Article |
| Revista: Inorganic Chemistry |
| País: N/D |
| Títol: Immobilized Molecular Catalysts for CO2 Photoreduction |
| Autors: Reguero, Mar; Claver, Carmen; Carrilho, Rui Miguel Barroso; Masdeu-Bulto, Anna Maria; |
| Any: 2022 Clau: Review |
| Revista: Advanced Sustainable Systems |
| País: N/D |
| Títol: On the role of dynamic electron correlation in non-orthogonal configuration interaction with fragments |
| Autors: Sanchez-Mansilla, A.; Sousa, C.; Kathir, R. K.; Broer, R.; Straatsma, T. P.; de Graaf, C.; |
| Any: 2022 Clau: Article |
| Revista: Physical Chemistry Chemical Physics |
| 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: Hybrid Molecular Magnets with Lanthanide- and Countercation-Mediated Interfacial Electron Transfer between Phthalocyanine and Polyoxovanadate |
| Autors: Werner I; Griebel J; Masip-Sánchez A; López X; Za¿¿ski K; Koz¿owski P; Kahnt A; Boerner M; Warneke Z; Warneke J; Monakhov KY |
| Any: 2022 Clau: Article |
| Revista: Inorganic Chemistry |
| 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: Complexed Semiconductor Cores Activate Hexaniobate Ligands as Nucleophilic Sites for Solar-Light Reduction of CO2 by Water |
| Autors: Zhang G; Wang F; Tubul T; Baranov M; Leffler N; Neyman A; Poblet JM; Weinstock IA |
| Any: 2022 Clau: Article |
| Revista: Angewandte Chemie (International Ed. Print) |
| País: N/D |
| Títol: Complexed Semiconductor Cores Activate Hexaniobate Ligands as Nucleophilic Sites for Solar?Light Reduction of CO <sub>2</sub> by Water |
| Autors: Zhang, Guanyun; Wang, Fei; Tubul, Tal; Baranov, Mark; Leffler, Nitai; Neyman, Alevtina; Poblet, Josep M.; Weinstock, Ira A. |
| Any: 2022 Clau: Article |
| Revista: Angewandte Chemie |
| País: N/D |
| Títol: Complexed Semiconductor Cores Activate Hexaniobate Ligands as Nucleophilic Sites for Solar-Light Reduction of CO2 by Water |
| Autors: Zhang, Guanyun; Wang, Fei; Tubul, Tal; Baranov, Mark; Leffler, Nitai; Neyman, Alevtina; Poblet, Josep M.; Weinstock, Ira A. |
| Any: 2022 Clau: Article |
| Revista: Angewandte Chemie |
| País: N/D |
| Títol: N=N Bond Cleavage by Tantalum Hydride Complexes: Mechanistic Insights and Reactivity |
| Autors: Álvarez-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: Influence of the crystal packing in singlet fission: one step beyond the gas phase approximation |
| Autors: Aguilar Suarez, Luis Enrique; de Graaf, Coen; Faraji, Shirin; |
| Any: 2021 Clau: Article |
| Revista: Physical Chemistry Chemical Physics |
| País: N/D |
| Títol: Ultrafast Intersystem Crossing in Xanthone from Wavepacket Dynamics |
| Autors: Alias-Rodriguez, Marc; de Graaf, Coen; Huix-Rotllant, Miquel; |
| Any: 2021 Clau: Article |
| Revista: Journal Of The American Chemical Society |
| País: N/D |
| Títol: Two Copper-Carbenes from One Diazo Compound |
| Autors: Alvarez, Maria; Besora, Maria; Molina, Francisco; Maseras, Feliu; Belderrain, Tomas R.; Perez, Pedro J.; |
| 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, Marc; de Graaf, Coen; Huix-Rotllant, Miquel |
| Any: 2021 Clau: Article |
| Revista: Journal Of The American Chemical Society |
| País: N/D |
| Títol: Molecular Transition Metal Oxide Electrocatalysts for the Reversible Carbon Dioxide¿Carbon Monoxide Transformation |
| Autors: Azaiza?Dabbah, Dima; Vogt, Charlotte; Wang, Fei; Masip?Sánchez, Albert; Graaf, Coen; Poblet, Josep M.; Haviv, Eynat; Neumann, Ronny |
| Any: 2021 Clau: Article |
| Revista: Angewandte Chemie |
| País: N/D |
| Títol: Understanding polyoxometalates as water oxidation catalysts through iron vs. cobalt reactivity |
| Autors: Azmani, Khalid; Besora, Maria; Soriano-Lopez, Joaquin; Landolsi, Meriem; Teillout, Anne-Lucie; de Oliveira, Pedro; Mbomekalle, Israel-Martyr; Poblet, Josep M.; Galan-Mascaros, Jose-Ramon; |
| Any: 2021 Clau: Article |
| Revista: Chemical Science |
| País: N/D |
| Títol: Discovery and Supramolecular Interactions of Neutral Palladium-Oxo Clusters Pd-16 and Pd-24 |
| Autors: Bhattacharya, Saurav; Basu, Uttara; Haouas, Mohamed; Su, Pei; Espenship, Michael Forrester; Wang, Fei; Sole-Daura, Albert; Taffa, Dereje H.; Wark, Michael; Poblet, Josep M.; Laskin, Julia; Cadot, Emmanuel; Kortz, Ulrich; |
| Any: 2021 Clau: Article |
| Revista: Angewandte Chemie (International Ed. Print) |
| País: N/D |
| Títol: Alkoxide activation of tetra-alkoxy diboron reagents in C-B bond formation: a decade of unpredictable reactivity |
| Autors: Carbo, Jorge J.; Fernandez, Elena; |
| Any: 2021 Clau: Review |
| Revista: Chemical Communications |
| País: N/D |
| Títol: Alkoxide activation of tetra-alkoxy diboron reagents in C¿B bond formation: a decade of unpredictable reactivity |
| Autors: Carbó, Jorge J.; Fernández, Elena |
| Any: 2021 Clau: Article |
| Revista: Chemical Communications |
| País: N/D |
| Títol: The mechanism behind the photochromism and photomagnetism of type II biindenylidenediones: multiconfigurational, perturbative and density functional theory studies |
| Autors: Castro, Pedro J.; Reguero, Mar; |
| Any: 2021 Clau: Article |
| Revista: Physical Chemistry Chemical Physics |
| País: N/D |
| Títol: Transborylation of alkenylboranes with diboranes |
| Autors: Dominguez-Molano, Paula; Bru, Gerard; Salvado, Oriol; Maza, Ricardo J.; Carbo, Jorge J.; Fernandez, Elena; |
| Any: 2021 Clau: Article |
| Revista: Chemical Communications |
| País: N/D |
| Títol: Transborylation of alkenylboranes with diboranes |
| Autors: Dominguez-Molano, Paula; Bru, Gerard; Salvado, Oriol; Maza, Ricardo J.; Carbó, Jorge J.; Fernández, Elena |
| Any: 2021 Clau: Article |
| Revista: Chemical Communications |
| País: N/D |
| Títol: Oxidative detoxification of nerve agent VX simulant by polyoxoniobate: Experimental and theoretical insights |
| Autors: Dong, Jing; Sun, Xiangrong; Zhen, Ni; Li, Zhen; Liu, Dan; Zou, Bo; Dai, Qipu; Chi, Yingnan; Chen, Shi-Lu; Poblet, Josep M.; Hu, Changwen; |
| Any: 2021 Clau: Article |
| Revista: Journal Of Catalysis |
| País: N/D |
| Títol: Lignocellulosic residues as catalysts for CO2 fixation: complementary experimental and computational approaches |
| Autors: El Ouahabi MS; Yeamin MB; 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: Unexpected formation of 1,2-and 1,4-bismethoxyl Sc3N@I-h-C-80 derivatives via regioselective anion addition: an unambiguous structural identification and mechanism study |
| Autors: Hu, Yajing; Yao, Yang-Rong; Liu, Xuechen; Yu, Ao; Xie, Xiaoming; Abella, Laura; Rodriguez-Fortea, Antonio; Poblet, Josep M.; Akasaka, Takeshi; Peng, Ping; Zhang, Qianyan; Xie, Su-Yuan; Li, Fang-Fang; Lu, Xing; |
| Any: 2021 Clau: Article |
| Revista: Chemical Science |
| País: N/D |
| Títol: Crystal Structure and DFT Calculations of Zn(II)-NN¿O Schiff Base Complex |
| Autors: Iksi S; Guemmout FE; Reguero M; Masdeu-Bultó AM; Aghmiz A |
| Any: 2021 Clau: Article |
| Revista: Journal Of Chemical Crystallography |
| País: N/D |
| Títol: U2N@: I h(7)-C80: fullerene cage encapsulating an unsymmetrical U(iv)NU(v) cluster |
| Autors: Li X; Roselló Y; Yao YR; Zhuang J; Zhang X; Rodríguez-Fortea A; De Graaf C; Echegoyen L; Poblet JM; Chen N |
| Any: 2021 Clau: Article |
| Revista: Chemical Science |
| País: N/D |
| Títol: Unexpected Formation of Metallofulleroids from Multicomponent Reactions, with Crystallographic and Computational Studies of the Cluster Motion |
| Autors: Li Y; Emge TJ; Moreno-Vicente A; Kopcha WP; Sun Y; Mansoor IF; Lipke MC; Hall GS; Poblet JM; Rodríguez-Fortea A; Zhang J |
| Any: 2021 Clau: Article |
| Revista: Angewandte Chemie (International Ed. Print) |
| País: N/D |
| Títol: Activation of H2O2 over Zr(IV). Insights from Model Studies on Zr-Monosubstituted Lindqvist Tungstates |
| Autors: Maksimchuk, Nataliya V.; Evtushok, Vasilii Yu.; Zalomaeva, Olga V.; Maksimov, Gennadii M.; Ivanchikova, Irina D.; Chesalov, Yuriy A.; Eltsov, Ilia V.; Abramov, Pavel A.; Glazneva, Tatyana S.; Yanshole, Vadim V.; Kholdeeva, Oxana A.; Errington, R. John; Sole-Daura, Albert; Poblet, Josep M.; Carbo, Jorge J.; |
| Any: 2021 Clau: Article |
| Revista: Acs Catalysis |
| País: N/D |
| Títol: Mapping the Electronic Structure and the Reactivity Trends for Stabilized alpha-Boryl Carbanions |
| Autors: Maza, Ricardo J.; Fernandez, Elena; Carbo, Jorge J.; |
| Any: 2021 Clau: Article |
| Revista: Chemistry-A European Journal |
| País: N/D |
| Títol: Synthesis and Characterization of Two Isomers of Th@C-82: Th@C-2v(9)-C-82 and Th@C-2(5)-C-82 |
| Autors: Meng, Qingyu; Morales-Martinez, Roser; Zhuang, Jiaxin; Yao, Yang-Rong; Wang, Yaofeng; Feng, Lai; Poblet, Josep M.; Rodriguez-Fortea, Antonio; Chen, Ning; |
| Any: 2021 Clau: Article |
| Revista: Inorganic Chemistry |
| País: N/D |
| Títol: Insights from Adsorption and Electron Modification Studies of Polyoxometalates on Surfaces for Molecular Memory Applications |
| Autors: Moors, Marco; Warneke, Jonas; Lopez, Xavier; de Graaf, Coen; Abel, Bernd; Monakhov, Kirill Yu; |
| Any: 2021 Clau: Review |
| Revista: Accounts Of Chemical Research |
| País: N/D |
| Títol: Systematic review of the prognostic utility of D-dimer, disseminated intravascular coagulation, and anticoagulant therapy in COVID-19 critically ill patients |
| Autors: Moreno, G.; Carbonell, R.; Bodi, M.; Rodriguez, A.; |
| Any: 2021 Clau: Review |
| Revista: Medicina Intensiva |
| País: N/D |
| Títol: Seeking the Optimal Descriptor for SN2 Reactions through Statistical Analysis of Density Functional Theory Results |
| Autors: Morán-González, Lucía; Besora, Maria; Maseras, Feliu |
| Any: 2021 Clau: Article |
| Revista: Journal Of Organic Chemistry |
| 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-Estevez, Almudena; Lopez, Xavier; de Graaf, Coen; |
| 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: An Ultra-Long-Lived Triplet Excited State in Water at Room Temperature: Insights on the Molecular Design of Tridecafullerenes |
| Autors: Ramos-Soriano, Javier; Perez-Sanchez, Alfonso; Ramirez-Barroso, Sergio; Illescas, Beatriz M.; Azmani, Khalid; Rodriguez-Fortea, Antonio; Poblet, Josep M.; Hally, Cormac; Nonell, Santi; Garcia-Fresnadillo, David; Rojo, Javier; Martin, Nazario; |
| Any: 2021 Clau: Article |
| Revista: Angewandte Chemie (International Ed. Print) |
| País: N/D |
| Títol: An Ultra?Long?Lived Triplet Excited State in Water at Room Temperature: Insights on the Molecular Design of Tridecafullerenes |
| Autors: Ramos?Soriano, Javier; Pérez?Sánchez, Alfonso; Ramírez?Barroso, Sergio; Illescas, Beatriz M.; Azmani, Khalid; Rodríguez?Fortea, Antonio; Poblet, Josep M.; Hally, Cormac; Nonell, Santi; García?Fresnadillo, David; Rojo, Javier; Martín, Nazario |
| Any: 2021 Clau: Article |
| Revista: Angewandte Chemie |
| País: N/D |
| Títol: Borata¿Alkene Species as Nucleophilic Reservoir |
| Autors: Ricardo J. Maza, Jorge J. Carbó, Elena Fernández |
| Any: 2021 Clau: Article |
| Revista: Advanced Synthesis &Amp; Catalysis |
| País: N/D |
| Títol: The effect of renal replacement therapy and antibiotic dose on antibiotic concentrations in critically ill patients: Data from the multinational SMARRT Study |
| Autors: Roberts JA, Joynt G, Lee A, Choi G, Bellomo R, Kanji S, Mudaliar MY, Peake SL, Stephens D, Taccone FS, Ulldemolins M, Valkonen MM, Agbeve J, Baptista JP, Bekos V, Boidin C, Brinkmann A, Buizen L, Castro P, Cole CL, Creteur J, De Waele JJ, Deans R, Eastwood GM, Escobar L, Gomersall C, Gresham R, Jamal JA, Kluge S, König C, Koulouras VP, Lassig-Smith M, Laterre PF, Lei K, Leung P, Lefrant JY, Llauradó-Serra M, Martin-Loeches I, Mat Nor MB, Ostermann M, Parker SL, Rello J, Roberts DM, Roberts MS, Richards B, Rodríguez A, Roehr AC, Roger C, Seoane L, Sinnollareddy M, Sousa E, Soy D, Spring A, Starr T, Thomas J, Turnidge J, Wallis SC, Williams T, Wittebole X, Zikou XT, Paul S, Lipman J |
| Any: 2021 Clau: Article |
| Revista: Clinical Infectious Diseases |
| País: N/D |
| Títol: Structural and quantitative analysis of water association in ethylammonium nitrate mixtures using soft modeling resolution of NIR spectra and molecular dynamics simulations |
| Autors: Rodríguez-Barrios MS; Rodríguez-Fortea A; Varela LM; Salavera D; Larrechi MS; Coronas A |
| Any: 2021 Clau: Article |
| Revista: Journal Of Molecular Liquids |
| País: N/D |
| Títol: A New Class of Molecular Electrocatalysts for Hydrogen Evolution: Catalytic Activity of M3N@C-2n (2n=68, 78, and 80) Fullerenes |
| Autors: Santiago, Alain R. Puente; Sanad, Mohamed Fathi; Moreno-Vicente, Antonio; Ahsan, Md Ariful; Ceron, Maira R.; Yao, Yang-Rong; Sreenivasan, Sreeprasad T.; Rodriguez-Fortea, Antonio; Poblet, Josep M.; Echegoyen, Luis; |
| Any: 2021 Clau: Article |
| Revista: Journal Of The American Chemical Society |
| 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, Mariano; de Graaf, Coen; Arcisauskaite, Vaida; Lopez, Xavier; |
| 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, Georgios; Karlsson, Joshua; Black, Fiona A.; Masip-Sanchez, Albert; Lopez, Xavier; Ben M'Barek, Youssef; Blanchard, Sebastien; Proust, Anna; Alves, Sandra; Chabera, Pavel; Clark, Ian P.; Pullerits, Tonu; Poblet, Josep M.; Gibson, Elizabeth A.; Izzet, Guillaume; |
| 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: Once-daily 1 g ceftriaxone optimizes exposure in patients with septic shock and hypoalbuminemia receiving continuous veno-venous hemodiafiltration |
| Autors: Ulldemolins, Marta; Bastida, Carla; Llaurado-Serra, Mireia; Csajka, Chantal; Rodriguez, Alejandro; Badia, Joan Ramon; Martin-Loeches, Ignacio; Soy, Dolors; |
| Any: 2021 Clau: Article |
| Revista: European Journal Of Clinical Pharmacology |
| País: N/D |
| Títol: Photoreduction Mechanism of CO2to CO Catalyzed by a Three-Component Hybrid Construct with a Bimetallic Rhenium Catalyst |
| Autors: Wang F; Neumann R; De Graaf C; Poblet JM |
| Any: 2021 Clau: Article |
| Revista: Acs Catalysis |
| País: N/D |
| Títol: Density functional theory study of single-molecule ferroelectricity in Preyssler-type polyoxometalates |
| Autors: Wang, Fei; Lang, Zhongling; Yan, Likai; Stroppa, Alessandro; Poblet, Josep M.; de Graaf, Coen; |
| Any: 2021 Clau: Article |
| Revista: Apl Materials |
| País: N/D |
| Títol: Th@D-5h(6)-C-80: a highly symmetric fullerene cage stabilized by a single metal ion |
| Autors: Yan, Yingjing; Morales-Martinez, Roser; Zhuang, Jiaxin; Yao, Yang-Rong; Li, Xiaomeng; Poblet, Josep M.; Rodriguez-Fortea, Antonio; Chen, Ning; |
| Any: 2021 Clau: Article |
| Revista: Chemical Communications |
| País: N/D |
| Títol: Crystallographic Characterization of U@C-2n (2n=82-86): Insights about Metal-Cage Interactions for Mono-metallofullerenes |
| Autors: Yao, Yang-Rong; Rosello, Yannick; Ma, Lei; Santiago, Alain Rafael Puente; Metta-Magana, Alejandro; Chen, Ning; Rodriguez-Fortea, Antonio; Poblet, Josep M.; Echegoyen, Luis; |
| Any: 2021 Clau: Article |
| Revista: Journal Of The American Chemical Society |
| 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: Soluble Complexes of Cobalt Oxide Fragments Bring the Unique CO2Photoreduction Activity of a Bulk Material into the Flexible Domain of Molecular Science |
| Autors: Zhang G; Baranov M; Wang F; Poblet JM; Kozuch S; Leffler N; Shames AI; Clemente-Juan JM; Neyman A; Weinstock IA |
| Any: 2021 Clau: Article |
| Revista: Journal Of The American Chemical Society |
| País: N/D |
| Títol: Soluble Complexes of Cobalt Oxide Fragments Bring the Unique CO2 Photoreduction Activity of a Bulk Material into the Flexible Domain of Molecular Science |
| Autors: Zhang, Guanyun; Baranov, Mark; Wang, Fei; Poblet, Josep M.; Kozuch, Sebastian; Leffler, Nitai; Shames, Alexander I.; Clemente-Juan, Juan M.; Neyman, Alevtina; Weinstock, Ira A. |
| Any: 2021 Clau: Article |
| Revista: Journal Of The American Chemical Society |
| País: N/D |
| Títol: Reaction Pathway Discrimination in Alkene Oxidation Reactions by Designed Ti-Siloxy-Polyoxometalates |
| Autors: Zhang, Teng; Sole-Daura, Albert; Fouilloux, Hugo; Poblet, Josep M.; Proust, Anna; Carbo, Jorge J.; Guillemot, Geoffroy; |
| Any: 2021 Clau: Article |
| Revista: Chemcatchem |
| País: N/D |
| Títol: Characterization of a strong covalent Th3+-Th3+ bond inside an I-h(7)-C-80 fullerene cage |
| Autors: Zhuang, Jiaxin; Morales-Martinez, Roser; Zhang, Jiangwei; Wang, Yaofeng; Yao, Yang-Rong; Pei, Cuiying; Rodriguez-Fortea, Antonio; Wang, Shuao; Echegoyen, Luis; de Graaf, Coen; Poblet, Josep M.; Chen, Ning; |
| Any: 2021 Clau: Article |
| Revista: Nature Communications |
| País: N/D |
| Títol: N?N Bond Cleavage by Tantalum Hydride Complexes: Mechanistic Insights and Reactivity |
| Autors: Álvarez-Ruiz, Elena; Carbó, Jorge J.; Gómez, Manuel; Hernández-Prieto, Cristina; Hernán-Gómez, Alberto; Martín, Avelino; Mena, Miguel; Ricart, Josep M.; Salom-Català, Antoni; Santamaría, Cristina |
| Any: 2021 Clau: Article |
| Revista: Inorganic Chemistry |
| País: N/D |
| Títol: Water oxidation electrocatalysis in acidic media with Co-containing polyoxometalates |
| Autors: Arens JT; Blasco-Ahicart M; Azmani K; Soriano-López J; García-Eguizábal A; Poblet JM; Galan-Mascaros JR |
| Any: 2020 Clau: Article |
| Revista: Journal Of Catalysis |
| País: N/D |
| Títol: A Quantitative Model for Alkane Nucleophilicity Based on C-H Bond Structural/Topological Descriptors |
| Autors: Besora, Maria; Olmos, Andrea; Gava, Riccardo; Noverges, Barbara; Asensio, Gregorio; Caballero, Ana; Maseras, Feliu; Perez, Pedro J.; |
| Any: 2020 Clau: Article |
| Revista: Angewandte Chemie (International Ed. Print) |
| País: N/D |
| Títol: a-DTC70fullerene performs significantly better thanß-DTC70as electron transporting material in perovskite solar cells |
| Autors: Castro E; Fernandez-Delgado O; Artigas A; Zavala G; Liu F; Moreno-Vicente A; Rodríguez-Fortea A; Velasquez JD; Poblet JM; Echegoyen L |
| Any: 2020 Clau: Article |
| Revista: Journal Of Materials Chemistry c |
| País: N/D |
| Títol: Recent advances in the use of catalysts based on natural products for the conversion of CO2 into cyclic carbonates |
| Autors: Claver, Carmen; Yeamin, Md Bin; Reguero, Mar; Masdeu-Bulto, Anna M.; |
| Any: 2020 Clau: Review |
| Revista: Green Chemistry |
| País: N/D |
| Títol: Regioselectivity Control in Pd-Catalyzed Telomerization of Isoprene Enabled by Solvent and Ligand Selection |
| Autors: Colavida, Jordi; Lleberia, Jose A.; Salom-Catala, Antoni; Gual, Aitor; Collado, Ana; Zangrando, Ennio; Ricart, Josep M.; Godard, Cyril; Claver, Carmen; Carbo, Jorge J.; Castillon, Sergio; |
| Any: 2020 Clau: Article |
| Revista: Acs Catalysis |
| País: N/D |
| Títol: On the Structure of Intermediates in Enyne Gold(I)-Catalyzed Cyclizations: Formation of trans-Fused Bicyclo[5.1.0]octanes as a Case Study |
| Autors: Escofet, Imma; Armengol-Relats, Helena; Bruss, Hanna; Besora, Maria; Echavarren, Antonio M.; |
| Any: 2020 Clau: Article |
| Revista: Chemistry-A European Journal |
| País: N/D |
| Títol: Tuning Photoinduced Electron Transfer in POM?bodipy Hybrids by Controlling the Environment, Experiment and Theory. |
| Autors: Georgios Toupalas; Joshua Karlsson; Fiona A Black; Albert Masip-Sánchez; Xavier López; Youssef Ben M'Barek; Sébastien Blanchard; Anna Proust; Sandra Alves; Pavel Chabera; Ian P Clark; Tönu Pullerits; Josep M Poblet; Elizabeth A Gibson; Guillaume Izzet |
| Any: 2020 Clau: Article |
| Revista: Angewandte Chemie |
| País: N/D |
| Títol: Chemical Reactions of Cationic Metallofullerenes: An Alternative Route for Exohedral Functionalization |
| Autors: Hu, Yajing; Sole-Daura, Albert; Yao, Yang-Rong; Liu, Xuechen; Liu, Sijie; Yu, Ao; Peng, Ping; Poblet, Josep M.; Rodriguez-Fortea, Antonio; Echegoyen, Luis; Li, Fang-Fang; |
| Any: 2020 Clau: Article |
| Revista: Chemistry-A European Journal |
| País: N/D |
| Títol: Reduced Common Molecular Orbital Basis for Nonorthogonal Configuration Interaction |
| Autors: Kathir RK; De Graaf C; Broer R; Havenith RWA |
| Any: 2020 Clau: Article |
| Revista: Journal Of Chemical Theory And Computation |
| País: N/D |
| Títol: Why thermal isomerization of the chromic switch spiropyran-merocyanine is enhance in polar protic solvents. A computational study of the reaction mechanism |
| Autors: Kovalenko, Olha; Reguero, Mar; |
| Any: 2020 Clau: Article |
| Revista: Physica Scripta |
| País: N/D |
| Títol: Water-gas shift reaction co-catalyzed by polyoxometalate (POM)-gold composites: the "magic" role of POMs |
| Autors: Lang, Zhongling; Li, Yangguang; Clotet, Anna; Poblet, Josep M.; |
| Any: 2020 Clau: Article |
| Revista: Catalysis Science & Technology |
| País: N/D |
| Títol: Pre-exascale accelerated application development: The ORNL Summit experience |
| Autors: Luo L; Straatsma TP; Suarez LEA; Broer R; Bykov D; D'Azevedo EF; Faraji SS; Gottiparthi KC; De Graaf C; Harris JA; Havenith RWA; Jensen HJA; Joubert W; Kathir RK; Larkin J; Li YW; Lyakh DI; Messer OEB; Norman MR; Oefelein JC; Sankaran R; Tillack AF; Barnes AL; Visscher L; Wells JC; Wibowo M |
| Any: 2020 Clau: Article |
| Revista: Ibm Journal Of Research And Development |
| País: N/D |
| Títol: Consecutive borylcupration/C-C coupling of ?-alkenyl aldehydes towards diastereoselective 2-(borylmethyl)cycloalkanols |
| Autors: Maza RJ; Royes J; Carbó JJ; Fernández E |
| Any: 2020 Clau: Article |
| Revista: Chemical Communications |
| País: N/D |
| Títol: The Challenge of Reproducing with Calculations Raw Experimental Kinetic Data for an Organic Reaction |
| Autors: Pérez-Soto R; Besora M; Maseras F |
| Any: 2020 Clau: Article |
| Revista: Organic Letters |
| País: N/D |
| Títol: Photoinduced Mo-CN Bond Breakage in Octacyanomolybdate Leading to Spin Triplet Trapping |
| Autors: Qi, Xinghui; Pillet, Sebastien; de Graaf, Coen; Magott, Michal; Bendeif, El-Eulmi; Guionneau, Philippe; Rouzieres, Mathieu; Marvaud, Valerie; Stefanczyk, Olaf; Pinkowicz, Dawid; Mathoniere, Corine; |
| Any: 2020 Clau: Article |
| Revista: Angewandte Chemie (International Ed. Print) |
| País: N/D |
| Títol: Photoinduced Mo-CN Bond Breakage in Octacyanomolybdate Leading to Spin Triplet Trapping |
| Autors: Qi, Xinghui; Pillet, Sébastien; Graaf, Coen; Magott, Micha?; Bendeif, El?Eulmi; Guionneau, Philippe; Rouzières, Mathieu; Marvaud, Valérie; Stefa?czyk, Olaf; Pinkowicz, Dawid; Mathonière, Corine |
| Any: 2020 Clau: Article |
| Revista: Angewandte Chemie |
| País: N/D |
| Títol: Intermolecular Allene Functionalization by Silver-Nitrene Catalysis |
| Autors: Rodriguez, Manuel R.; Besora, Maria; Molina, Francisco; Maseras, Feliu; Mar Diaz-Requejo, M.; Perez, Pedro J.; |
| Any: 2020 Clau: Article |
| Revista: Journal Of The American Chemical Society |
| País: N/D |
| Títol: Nanoscale rotational dynamics of four independent rotators confined in crowded crystalline layers |
| Autors: Rodríguez-Fortea A; Canadell E; Wzietek P; Lemouchi C; Allain M; Zorina L; Batail P |
| Any: 2020 Clau: Article |
| Revista: Nanoscale |
| País: N/D |
| Títol: Discovery and Supramolecular Interactions of Neutral Palladium?Oxo Clusters Pd16 and Pd24 |
| Autors: Saurav Bhattacharya; Uttara Basu; Mohamed Haouas; Pei Su; Michael Forrester Espenship; Fei Wang; Albert Solé?Daura; Dereje H Taffa; Michael Wark; Josep M Poblet; Julia Laskin; Emmanuel Cadot; Ulrich Kortz |
| Any: 2020 Clau: Article |
| Revista: Angewandte Chemie |
| País: N/D |
| Títol: Origin of Selectivity in Protein Hydrolysis by Zr(IV)-Containing Metal Oxides as Artificial Proteases |
| Autors: Sole-Daura A; Rodriguez-Fortea A; Poblet JM; Robinson D; Hirst JD; Carbo JJ |
| Any: 2020 Clau: Article |
| Revista: Acs Catalysis |
| País: N/D |
| Títol: Structure-Activity Relationships for the Affinity of Chaotropic Polyoxometalate Anions towards Proteins |
| Autors: Sole-Daura, Albert; Poblet, Josep M.; Carbo, Jorge J.; |
| Any: 2020 Clau: Article |
| Revista: Chemistry-A European Journal |
| País: N/D |
| Títol: Origin of Selectivity in Protein Hydrolysis by Zr(IV)-Containing Metal Oxides as Artificial Proteases |
| Autors: Solé-Daura A; Rodríguez-Fortea A; Poblet JM; Robinson D; Hirst JD; Carbó JJ |
| Any: 2020 Clau: Article |
| Revista: Acs Catalysis |
| País: N/D |
| Títol: Catalyst Design for Alkene Epoxidation by Molecular Analogues of Heterogeneous Titanium-Silicalite Catalysts |
| Autors: Solé-Daura A; Zhang T; Fouilloux H; Robert C; Thomas CM; Chamoreau LM; Carbó JJ; Proust A; Guillemot G; Poblet JM |
| Any: 2020 Clau: Article |
| Revista: Acs Catalysis |
| País: N/D |
| Títol: GronOR: Massively parallel and GPU-accelerated non-orthogonal configuration interaction for large molecular systems |
| Autors: Straatsma TP; Broer R; Faraji S; Havenith RWA; Suarez LEA; Kathir RK; Wibowo M; De Graaf C |
| Any: 2020 Clau: Article |
| Revista: Journal Of Chemical Physics |
| País: N/D |
| Títol: Switchable Rashba anisotropy in layered hybrid organic¿inorganic perovskite by hybrid improper ferroelectricity |
| Autors: Wang F; Gao H; de Graaf C; Poblet JM; Campbell BJ; Stroppa A |
| Any: 2020 Clau: Article |
| Revista: Npj Computational Materials |
| País: N/D |
| Títol: Switchable Rashba anisotropy in layered hybrid organicâ¿¿inorganic perovskite by hybrid improper ferroelectricity |
| Autors: Wang F; Gao H; de Graaf C; Poblet JM; Campbell BJ; Stroppa A |
| Any: 2020 Clau: Article |
| Revista: Npj Computational Materials |
| País: N/D |
| Títol: Controlling the Lifetime of the Triplet MLCT State in Fe(II) Polypyridyl Complexes through Ligand Modification |
| Autors: Wu, Jianfang; Alias, Marc; de Graaf, Coen; |
| Any: 2020 Clau: Article |
| Revista: Inorganics |
| País: N/D |
| Títol: Self-Assembly and Ionic-Lattice-like Secondary Structure of a Flexible Linear Polymer of Highly Charged Inorganic Building Blocks |
| Autors: Zhang, Guanyun; Gadot, Eyal; Gan-Or, Gal; Baranov, Mark; Tubul, Tal; Neyman, Alevtina; Li, Mu; Clotet, Anna; Poblet, Josep M.; Yin, Panchao; Weinstock, Ira A.; |
| Any: 2020 Clau: Article |
| Revista: Journal Of The American Chemical Society |
| País: N/D |
| Títol: (Invited) Electronic Structure and Properties of Boron-Doped Endohedral Metalloheterofullerenes |
| Autors: A Rodriguez-Fortea; A Moreno-Vicente; S Schardt; PW Dunk; JM Poblet |
| Any: 2019 Clau: Article |
| Revista: Electrochemical Society Meeting Abstracts |
| País: N/D |
| Títol: Theoretical studies on the energy structures and optical properties of copper cysteamine - a novel sensitizer |
| Autors: Alias M, Alkhaldi ND, Reguero M, Ma L, Zhang J, de Graaf C, Huda MN, Chen W |
| Any: 2019 Clau: Article |
| Revista: Physical Chemistry Chemical Physics |
| País: N/D |
| Títol: The diverse mechanisms for the oxidative addition of C-Br bonds to Pd(PR3) and Pd(PR3)(2) complexes |
| Autors: Besora, Maria; Maseras, Feliu; |
| Any: 2019 Clau: Article |
| Revista: Dalton Transactions |
| País: N/D |
| Títol: A Quantitative Model for Alkane Nucleophilicity Based on C?H Bond Structural/Topological Descriptors |
| Autors: Besora, Maria; Olmos, Andrea; Gava, Riccardo; Noverges, Bárbara; Asensio, Gregorio; Caballero, Ana; Maseras, Feliu; Pérez, Pedro J. |
| Any: 2019 Clau: Article |
| Revista: Angewandte Chemie |
| País: N/D |
| Títol: A Bridging bis-Allyl Titanium Complex: Mechanistic Insights into the Electronic Structure and Reactivity |
| Autors: Carbó JJ, Gómez-Pantoja M, Martín A, Mena M, Ricart JM, Salom-Català A, Santamaría C |
| Any: 2019 Clau: Article |
| Revista: Inorganic Chemistry |
| País: N/D |
| Títol: Encapsulation of Chaotropic closo-Decahydrodecaborate Clusters Within Cyclodextrins: Synthesis, Solution Studies, and DFT Calculations |
| Autors: Diab M; Floquet S; Haouas M; Abramov P; López X; Landy D; Damond A; Falaise C; Guérineau V; Touboul D; Naoufal D; Cadot E |
| Any: 2019 Clau: Article |
| Revista: European Journal Of Inorganic Chemistry |
| País: N/D |
| Títol: Highly selective encapsulation and purification of U-based C78-EMFs within a supramolecular nanocapsule |
| Autors: Fuertes-Espinosa C, Murillo J, Soto ME, Ceron MR, Morales-Martínez R, Rodríguez-Fortea A, Poblet JM, Echegoyen L, Ribas X |
| Any: 2019 Clau: Article |
| Revista: Nanoscale |
| País: N/D |
| Títol: Small Cage Uranofullerenes: 27 Years after Their First Observation |
| Autors: Gómez-Torres A; Esper R; Dunk P; Morales-Martínez R; Rodríguez-Fortea A; Echegoyen L; Poblet J |
| Any: 2019 Clau: Article |
| Revista: Helvetica Chimica Acta |
| País: N/D |
| Títol: 9-Cobalt(II)-Containing 27-Tungsto-3-germanate(IV): Synthesis, Structure, Computational Modeling, and Heterogeneous Water Oxidation Catalysis |
| Autors: Haider A, Bassil BS, Soriano-López J, Qasim HM, Sáenz de Pipaón C, Ibrahim M, Dutta D, Koo YS, Carbó JJ, Poblet JM, Galán-Mascarós JR, Kortz U |
| Any: 2019 Clau: Article |
| Revista: Inorganic Chemistry |
| País: N/D |
| Títol: Computer-aided design of short-lived phosphorescent Ru(II) polarity probes |
| Autors: Ielasi G; Alcover G; Casellas J; de Graaf C; Orellana G; Reguero M |
| Any: 2019 Clau: Article |
| Revista: Dyes And Pigments |
| País: N/D |
| Títol: Z = 56, bario, Ba. Elemento muy reactivo que se encuentra en la naturaleza en forma de minerales muy densos |
| Autors: Josep Maria Poblet Rius |
| Any: 2019 Clau: Article |
| Revista: Anales De La Real Sociedad Española De Química |
| País: N/D |
| Títol: Polyoxometalates as alternative Mo precursors for methane dehydroaromatization on Mo/ZSM-5 and Mo/MCM-22 catalysts |
| Autors: Julian, Ignacio; Hueso, Jose L.; Lara, Nidya; Sole-Daura, Albert; Poblet, Josep M.; Mitchell, Scott G.; Mallada, Reyes; Santamaria, Jesus; |
| Any: 2019 Clau: Article |
| Revista: Catalysis Science & Technology |
| País: N/D |
| Títol: Electrochemical properties of the [SiW 10 O 36 (M 2 O 2 E 2 )] 6- polyoxometalate series (M = Mo(v) or W(v); E = S or O) |
| Autors: Kemmegne-Mbouguen J; Floquet S; Zang D; Bonnefont A; Ruhlmann L; Simonnet-Jégat C; López X; Haouas M; Cadot E |
| Any: 2019 Clau: Article |
| Revista: New Journal Of Chemistry |
| País: N/D |
| Títol: Mechanistic Study on the Asymmetric Synthesis of the Wieland-Miescher Ketone and Analogs |
| Autors: Liu C; Bradshaw B; Maseras F; Bonjoch J; Besora M |
| Any: 2019 Clau: Article |
| Revista: Chemcatchem |
| País: N/D |
| Títol: Why Does Nb(V) Show Higher Heterolytic Pathway Selectivity Than Ti(IV) in Epoxidation with H2O2? Answers from Model Studies on Nb- and Ti-Substituted Lindqvist Tungstates |
| Autors: Maksimchuk N; Ivanchikova I; Maksimov G; Eltsov I; Evtushok V; Kholdeeva O; Lebbie D; Errington R; Solé-Daura A; Poblet J; Carbó J |
| Any: 2019 Clau: Article |
| Revista: Acs Catalysis |
| País: N/D |
| Títol: Transition-Metal-Free Allylic Borylation of 1,3-Dienes |
| Autors: Maza RJ, Davenport E, Miralles N, Carbó JJ, Fernández E |
| Any: 2019 Clau: Article |
| Revista: Organic Letters |
| País: N/D |
| Títol: Novel Chiral PNNP Ligands with a Pyrrolidine Backbone - Application in the Fe-Catalyzed Asymmetric Transfer Hydrogenation of Ketones |
| Autors: Mercade, Elisabet; Zangrando, Ennio; Clotet, Anna; Claver, Carmen; Godard, Cyril; |
| Any: 2019 Clau: Article |
| Revista: European Journal Of Inorganic Chemistry |
| País: N/D |
| Títol: Controlling the activity and stability of electrochemical interfaces using atom-by-atom metal substitution of redox species |
| Autors: Prabhakaran, Venkateshkumar; Lang, Zhongling; Clotet, Anna; Poblet, Josep M.; Johnson, Grant E.; Laskin, Julia |
| Any: 2019 Clau: Article |
| Revista: Acs Nano |
| País: N/D |
| Títol: Peroxo-Cerium(IV)-Containing Polyoxometalates: [CeIV6(O2)9(GeW10O37)3]24-, a Recyclable Homogeneous Oxidation Catalyst |
| Autors: Qasim HM, Ayass WW, Donfack P, Mougharbel AS, Bhattacharya S, Nisar T, Balster T, Solé-Daura A, Römer I, Goura J, Materny A, Wagner V, Poblet JM, Bassil BS, Kortz U |
| Any: 2019 Clau: Article |
| Revista: Inorganic Chemistry |
| País: N/D |
| Títol: How Does the Redox State of Polyoxovanadates Influence the Collective Behavior in Solution? A Case Study with [I@V 18 O 42 ] q- (q = 3, 5, 7, 11, and 13) |
| Autors: Solé-Daura A; Notario-Estévez A; Carbó J; Poblet J; De Graaf C; Monakhov K; López X |
| Any: 2019 Clau: Article |
| Revista: Inorganic Chemistry |
| País: N/D |
| Títol: Deactivation of Excited States in Transition-Metal Complexes: Insight from Computational Chemistry |
| Autors: Sousa C, Alías M, Domingo A, de Graaf C |
| Any: 2019 Clau: Review |
| Revista: Chemistry-A European Journal |
| País: N/D |
| Títol: Trends in the Bond Multiplicity of Cr2, Cr3, and Cr2M (M = Zn, Ni, Fe, Mn) Complexes Extracted from Multiconfigurational Wave Functions |
| Autors: Spivak M, López X, de Graaf C |
| Any: 2019 Clau: Article |
| Revista: Journal Of Physical Chemistry a |
| País: N/D |
| Títol: Th@C1(11)-C86: an actinide encapsulated in an unexpected C86 fullerene cage |
| Autors: Wang Y, Morales-Martínez R, Cai W, Zhuang J, Yang W, Echegoyen L, Poblet JM, Rodríguez-Fortea A, Chen N |
| Any: 2019 Clau: Article |
| Revista: Chemical Communications |
| País: N/D |
| Títol: The Role of Vibrational Anharmonicity in the Computational Study of Thermal Spin Crossover |
| Autors: Wu, Jianfang; Sousa, Carmen; de Graaf, Coen; |
| Any: 2019 Clau: Article |
| Revista: Magnetochemistry |
| País: N/D |
| Títol: Tetravalent Metal Ion Guests in Polyoxopalladate Chemistry: Synthesis and Anticancer Activity of [MO8Pd12(PO4)8]12- (M = SnIV, PbIV) |
| Autors: Yang P, Ma T, Lang Z, Misirlic-Dencic S, Isakovic AM, Bényei A, ?olovi? MB, Markovic I, Krsti? DZ, Poblet JM, Lin Z, Kortz U |
| Any: 2019 Clau: Article |
| Revista: Inorganic Chemistry |
| País: N/D |
| Llibres / Books |
| 2019 | 2020 | 2021 | 2022 | 2023 |
|---|
| Capítols de Llibre / Book chapters |
| 2019 | 2020 | 2021 | 2022 | 2023 |
|---|
| Títol: Computational insights into metal-catalyzed asymmetric hydrogenation |
| Autors: Besora M; Maseras F |
| Any: 2021 Clau: Book Chapters |
| Títol: 2 Mechanistic Aspects of Carbon¿Boron Bond Formation |
| Autors: Carbo, J. J.; Maseras, F.; |
| Any: 2020 Clau: Book Chapters |
| Altres Documents / Other documents |
| 2019 | 2020 | 2021 | 2022 | 2023 |
|---|
| Patents Sol.licitades / Patents |
| 2019 | 2020 | 2021 | 2022 | 2023 |
|---|
| Congressos / Conferences |
| 2019 | 2020 | 2021 | 2022 | 2023 |
|---|
| Autor/a: A. Salom-Català,. J J. Carbó, J.M. Ricart |
| Títol: Computational studies on phosphane-stabilized Rh nanoclusters: structure and reactivity |
| Congrés/acte: N/D |
| Congrés/acte: Speaker |
| Any: 2019 |
| Autor/a: A. Salóm,. J J. Carbó, J.M. Ricart |
| Títol: Computational Studies on Phosphane-Stabilized Rh Nanoclusters |
| Congrés/acte: N/D |
| Congrés/acte: Paper |
| Any: 2019 |
| Autor/a: Antonio Rodríguez-Fortea |
| Títol: Electronic Structure and Properties of Boron-Doped Endohedral Metalloheterofullerenes |
| Congrés/acte: N/D |
| Congrés/acte: Invited paper |
| Any: 2019 |
| Autor/a: BESORA BONET, MARIA |
| Títol: Hidden descriptors inside Bond Dissociation Energies. Oral presentation |
| Congrés/acte: N/D |
| Congrés/acte: Speaker |
| Any: 2019 |
| Autor/a: Josep M. Poblet |
| Títol: Actinide Endohedral Fullerenes |
| Congrés/acte: N/D |
| Congrés/acte: Invited paper |
| Any: 2019 |
| Autor/a: Maria Besora Bonet |
| Títol: Bond Dissociation Energies, what are made out of? Oral presentation |
| Congrés/acte: N/D |
| Congrés/acte: Speaker |
| Any: 2019 |
| Autor/a: POBLET, JOSEP M |
| Títol: Actinide endohedral metallofullerenes: From cage selection to actinide-actinide interactions |
| Congrés/acte: N/D |
| Congrés/acte: Invited paper |
| Any: 2019 |
| Autor/a: POBLET, JOSEP M |
| Títol: Computational Modelling of Super-Reduced Polyoxometalates for Energy Storage |
| Congrés/acte: N/D |
| Congrés/acte: Invited paper |
| Any: 2019 |
| Autor/a: POBLET, JOSEP M |
| Títol: Contrasting Redox Properties of Polyoxometalates and Fullerenes |
| Congrés/acte: N/D |
| Congrés/acte: Invited paper |
| Any: 2019 |
