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: 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: 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: Poblet Rius, Josep Maria; De Graaf, Cornelis |
| Universitat: N/D |
| Any: 2022 |
| 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: 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: 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: 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: 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: 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: 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 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 |
| 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, Maria; de la Cruz-Sanchez, Pol; Faiges, Jorge; Margalef, Jessica; Salomo, Ernest; Riera, Antoni; Verdaguer, Xavier; Ferre, Joan; Maseras, Feliu; Besora, Maria; Pamies, Oscar; Dieguez, Montserrat; |
| 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: 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; López Redondo C; Yeamin MB; 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, Nsikak B.; Galvacsi, Antal; Kallay, Csilla; Al-Hilaly, Youssra; Gonzalez-Mendez, Ramon; 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: 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 Web: A Community-Driven Approach to Advancing Computational Chemistry |
| Autors: Li Manni G; Fdez Galván I; 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; Carvalho Couto R; 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 SS; Feng R; Ferré N; Filatov(Gulak) M; Gagliardi L; Garavelli M; González L; Guan Y; Guo M; Hennefarth MR; Hermes MR; Hoyer CE; Huix-Rotllant M; Jaiswal VK; Kaiser A; Kaliakin DS; Khamesian M; King DS; Kochetov V; Kro¿nicki M; Kumaar AA; Larsson ED; Lehtola S; Lepetit MB; Lischka H; López Ríos P; Lundberg M; Ma D; 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 Y; Staab JK; Straatsma TP; Sørensen LK; Tenorio BNC; Truhlar DG; Ungur L; Vacher M; Veryazov V |
| Any: 2023 Clau: Article |
| Revista: Journal Of Chemical Theory And Computation |
| 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: 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: Lopez, Xavier; Straatsma, Tjerk P.; Sanchez-Mansilla, Aitor; de Graaf, Coen; |
| Any: 2023 Clau: Article |
| Revista: Journal Of Physical Chemistry c |
| País: N/D |
| Títol: Resolving the Mechanism for H2O2 Decomposition over Zr(IV)-Substituted Lindqvist Tungstate: Evidence of Singlet Oxygen Intermediacy |
| Autors: Maksimchuk, Nataliya V.; Puiggali-Jou, Jordi; Zalomaeva, Olga V.; Larionov, Kirill P.; Evtushok, Vasilii Yu.; Soshnikov, Igor E.; Sole-Daura, Albert; Kholdeeva, Oxana A.; Poblet, Josep M.; Carbo, Jorge J.; |
| Any: 2023 Clau: Article |
| Revista: Acs Catalysis |
| 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, Antonio; Rosello, Yannick; Chen, Ning; Echegoyen, Luis; Dunk, Paul W.; Rodriguez-Fortea, Antonio; de Graaf, Coen; Poblet, Josep M.; |
| 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: 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 Y; Torrens D; Meng Q; Yang S; Poblet JM; Rodríguez-Fortea A; Chen N |
| Any: 2023 Clau: Article |
| Revista: Inorganic Chemistry |
| País: N/D |
| Títol: Effects of Solvents on Reaction Products: Synthesis of Endohedral Metallofullerene Oxazoline and Epoxide |
| Autors: Yang S; Zhou X; Hu Y; Abella L; Yao YR; Peng P; Zhang Q; 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 L; Roselló Y; Yan Y; Yao YR; Fan X; 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 Y; Kirillova MS; Montesinos-Magraner M; Caniparoli U; Núñez GD; 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: 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: 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: 2022 Clau: Article |
| Revista: Angewandte Chemie (International Ed. Print) |
| 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: 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: 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: 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: N/D |
| 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: 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: 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: 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: 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: 2019 Clau: Article |
| Revista: Angewandte Chemie |
| 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 |
