Resultats - Química Quàntica
Química Quàntica
| Tesis Doctorals Dirigides / Theses |
| 2020 | 2021 | 2022 | 2023 | 2024 |
|---|
| Títol: A Dynamical Perspective of the Environment in the Electronic Properties of Polyoxometalates. Accounting for Aggregation in Quantum Mechanical Calculations |
| Autor: Masip Sánchez, Albert |
| Director: Poblet Rius, Josep Maria; López Fernández, Javier |
| Universitat: N/D |
| Any: 2024 |
| País: N/D |
| Títol: Endohedral Actinidofullerenes: Carbon-Metal Interactions and Rare Earth Metal-Metal Bonding |
| Autor: Rosello Marin, Yannick |
| Director: Poblet Rius, Josep Maria; Rodríguez Fortea, Antonio |
| Universitat: N/D |
| Any: 2024 |
| País: N/D |
| Títol: Intermolecular energy and electron transfer by Non-Orthogonal Configuration Interaction |
| Autor: Sánchez Mansilla, Aitor María |
| Director: De Graaf, Cornelis |
| Universitat: N/D |
| Any: 2024 |
| País: N/D |
| Títol: Design of New Gold(I) Catalysts: Dissecting Electronic and Steric Effects |
| Autor: Arroyo Bondía, Ana |
| Director: Echavarren Pablos, Antonio |
| Universitat: N/D |
| Any: 2023 |
| País: N/D |
| 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: La revocación tributaria en el ámbito local |
| Autor: Arenas Sánchez, Raquel |
| Director: Pagès Galtés, Joan |
| 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: 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: 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: 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: Nucleophilic boryl motifs and alpha-borylcarbanions: reactivity and trends |
| Autor: Maza Quiroga, Ricardo José |
| Director: Carbó Martin, Jorge Juan; Fernández Gutiérrez, Maria Elena |
| 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: You cannot be serious! Crisis climática, autorización de proyectos carbono-intensivos y su control judicial |
| Autor: Medici, Gastón Alejandro |
| Director: Borràs Pentinat, Susana; Jaria Manzano, Jordi |
| 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: 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: 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 |
| Publicacions en Revista / Papers |
| 2020 | 2021 | 2022 | 2023 | 2024 |
|---|
| Títol: Electron-beam-promoted fullerene dimerization in nanotubes: insights from DFT computations |
| Autors: Abella, Laura; Novell-Leruth, Gerard; Ricart, Josep M; Poblet, Josep M; Rodriguez-Fortea, Antonio |
| Any: 2024 Clau: Article |
| Revista: Beilstein Journal Of Organic Chemistry |
| País: N/D |
| Títol: Heterometallic Transition Metal Oxides Containing Lewis Acids as Molecular Catalysts for the Reduction of Carbon Dioxide to Carbon Monoxide with Bimodal Activity |
| Autors: Azaiza-Dabbah, Dima; Wang, Fei; Haddad, Elias; Carmieli, Raanan; Poblet, Josep M; Vogt, Charlotte; Neumann, Ronny |
| Any: 2024 Clau: Article |
| Revista: Journal Of The American Chemical Society |
| País: N/D |
| Títol: Combining DFT and experimental studies in enantioselective catalysis: From rationalization to prediction |
| Autors: Biosca M; Besora M; Maseras F; Pàmies O; Diéguez M |
| Any: 2024 Clau: Article |
| Revista: Advances In Catalysis |
| País: N/D |
| Títol: Zr-Based MOF-545 Metal-Organic Framework Loaded with Highly Dispersed Small Size Ni Nanoparticles for CO2 Methanation |
| Autors: Chen H; Brubach JB; Tran NH; Robinson AL; Romdhane FB; Frégnaux M; Penas-Hidalgo F; Solé-Daura A; Mialane P; Fontecave M; Dolbecq A; Mellot-Draznieks C |
| Any: 2024 Clau: Article |
| Revista: Acs Applied Materials & Interfaces |
| País: N/D |
| Títol: Remote 1,4-Carbon-to-Carbon Boryl Migration: From a Mechanistic Challenge to a Valuable Synthetic Application of Bicycles |
| Autors: Dominguez-Molano, Paula; Sole-Daura, Albert; Carbo, Jorge J; Fernandez, Elena |
| Any: 2024 Clau: Article |
| Revista: Advanced Science |
| País: N/D |
| Títol: Iron, Cobalt and Nickel complexes with N4-donor ligands catalysts for the CO2 photoreduction |
| Autors: El Aouni, Nassima; Aghmiz, Ali; Reguero, Mar; Masdeu-Bulto, Anna M |
| Any: 2024 Clau: Article |
| Revista: Molecular Catalysis |
| País: N/D |
| Títol: Unlocking the Asymmetric Hydrogenation of Tetrasubstituted Acyclic Enones |
| Autors: Faiges J; Biosca M; Pericàs MA; Besora M; Pàmies O; Diéguez M |
| Any: 2024 Clau: Article |
| Revista: Angewandte Chemie (International Ed. Print) |
| País: N/D |
| Títol: Unlocking the Asymmetric Hydrogenation of Tetrasubstituted Acyclic Enones |
| Autors: Faiges, Jorge; Biosca, Maria; Pericas, Miquel A; Besora, Maria; Pamies, Oscar; Dieguez, Montserrat |
| Any: 2024 Clau: Article |
| Revista: Angewandte Chemie (International Ed. Print) |
| País: N/D |
| Títol: Empowering Students for a Sustainable World through the Green Chemistry Working Sessions: A Case of Success in Academia |
| Autors: Fontanals, Nuria; Lopez, Xavier; Pujol, Maria Cinta; Ruiz-Morillas, Nuria |
| Any: 2024 Clau: Article |
| Revista: Journal Of Chemical Education |
| País: N/D |
| Títol: (Invited) Reactivity on Endohedral Metallofullerenes |
| Autors: Laura Abella Guzmán; Antonio Rodríguez¿Fortea; Josep M. Poblet |
| Any: 2024 Clau: Article |
| Revista: Ecs Meeting Abstracts |
| País: N/D |
| Títol: CaY@C2n : Exploring Molecular Qubits with Ca-Y Metal-Metal Bonds |
| Autors: Qiu, Jiawei; Abella, Laura; Du, Xiya; Cao, Zhengkai; He, Zhiwen; Meng, Qingyu; Yan, Yingjing; Poblet, Josep M; Sun, Lei; Rodriguez-Fortea, Antonio; Chen, Ning |
| Any: 2024 Clau: Article |
| Revista: Journal Of The American Chemical Society |
| País: N/D |
| Títol: Th@C2(14)-C86 and Th@C3(18)-C86: two missing C86 isomers stabilized by the encapsulation of thorium |
| Autors: Qiu, Jiawei; Zheng, Lihao; Rosello, Yannick; Merimi, Khaoula; Yao, Yang-Rong; Cao, Zhengkai; He, Zhiwen; Poblet, Josep M; Rodriguez-Fortea, Antonio; Chen, Ning |
| Any: 2024 Clau: Article |
| Revista: Inorganic Chemistry Frontiers |
| País: N/D |
| Títol: Experimental and computational aspects of molecular frustrated Lewis pairs for CO2 hydrogenation: en route for heterogeneous systems? |
| Autors: Riddhi RK; Penas-Hidalgo F; Chen H; Quadrelli EA; Canivet J; Mellot-Draznieks C; Solé-Daura A |
| Any: 2024 Clau: Review |
| Revista: Chemical Society Reviews |
| País: N/D |
| Títol: Association of obesity on the outcome of critically ill patients affected by COVID-19 |
| Autors: Rodríguez A; Martín-Loeches I; Moreno G; Díaz E; Ferré C; Salgado M; Marín-Corral J; Estella A; Solé-Violán J; Trefler S; Zaragoza R; Socias L; Borges-Sa M; Restrepo MI; Guardiola JJ; Reyes LF; Albaya-Moreno A; Berlanga AC; Ortiz MdV; Ballesteros JC; Chinesta SS; Laderas JCP; Gómez J; Bodí M |
| Any: 2024 Clau: Article |
| Revista: Medicina Intensiva |
| País: N/D |
| Títol: Reactive Force Field Development for Propane Dehydrogenation on Platinum Surfaces |
| Autors: Salom-Catala, Antoni; Strugovshchikov, Evgenii; Kazmierczak, Kamila; Curulla-Ferre, Daniel; Ricart, Josep M; Carbo, Jorge J |
| Any: 2024 Clau: Article |
| Revista: Journal Of Physical Chemistry c |
| País: N/D |
| Títol: Reactive Force Field Development for Propane Dehydrogenation on Platinum Surfaces |
| Autors: Salom-Català A; Strugovshchikov E; Ka¿mierczak K; Curulla-Ferré D; Ricart JM; Carbó JJ |
| Any: 2024 Clau: Article |
| Revista: Journal Of Physical Chemistry c |
| País: N/D |
| Títol: Fluoride Clusterfullerenes: Tuning Metal-Metal Bonding and Magnetic Properties via Single Fluorine Atom Doping |
| Autors: Shen, Yi; Rosello, Yannick; Abella, Laura; Qiu, Jiawei; Du, Xiya; Meng, Qingyu; Zheng, Lihao; Cao, Zhengkai; He, Zhiwen; Poblet, Josep M; Echegoyen, Luis; Sun, Lei; Rodriguez-Fortea, Antonio; Chen, Ning |
| Any: 2024 Clau: Article |
| Revista: Journal Of The American Chemical Society |
| País: N/D |
| Títol: Photocatalytic CO2 reduction by Ni-substituted polyoxometalates: Structure-activity relationships and mechanistic insights |
| Autors: Talbi, K; Penas-Hidalgo, F; Robinson, AL; Gotico, P; Leibl, W; Mialane, P; Gomez-Mingot, M; Fontecave, M; Solé-Daura, A; Mellot-Draznieks, C; Dolbecq, A |
| Any: 2024 Clau: Article |
| Revista: Applied Catalysis B-Environmental |
| País: N/D |
| Títol: Mechanism Insight into Direct Amidation Catalyzed by Zr Salts: Evidence of Zr Oxo Clusters as Active Species |
| Autors: Zhang, Yujie; Puiggali-Jou, Jordi; Mullaliu, Angelo; Sole-Daura, Albert; Carbo, Jorge J; Parac-Vogt, Tatjana N; de Azambuja, Francisco |
| Any: 2024 Clau: Article |
| Revista: Inorganic Chemistry |
| 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, Tiantian; Meng, Qingyu; Fu, Ze; Shen, Yi; Yan, Yingjing; Wang, Qin; Zhao, Bing; Wang, Wenxia; Merimi, Khaoula; Rodriguez-Fortea, Antonio; Yao, Yang-Rong; Chen, Ning |
| 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, Jorge J; Gomez, Manuel; Hernandez-Prieto, Cristina; Hernan-Gomez, Alberto; Martin, Avelino; Mena, Miguel; Puiggali-Jou, Jordi; Ricart, Josep M; Santamaria, Cristina |
| 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, Paula; Weeks, Rosemary; Maza, Ricardo J; Carbo, Jorge J; Fernandez, Elena |
| 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, Nassima; Redondo, Claudia Lopez; Bin Yeamin, Md; Aghmiz, Ali; Reguero, Mar; Masdeu-Bulto, Anna M |
| Any: 2023 Clau: Article |
| Revista: Molecular Catalysis |
| 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: 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: 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, Yanbang; Biswas, Rohin; Kopcha, William P; Dubroca, Thierry; Abella, Laura; Sun, Yue; Crichton, Ryan A; Rathnam, Christopher; Yang, Letao; Yeh, Yao-Wen; Kundu, Krishnendu; Rodriguez-Fortea, Antonio; Poblet, Josep M; Lee, Ki-Bum; Hill, Stephen; Zhang, Jianyuan |
| Any: 2023 Clau: Article |
| Revista: Angewandte Chemie (International Ed. Print) |
| País: N/D |
| Títol: Comparison of Computational Strategies for the Calculation of the Electronic Coupling in Intermolecular Energy and Electron Transport Processes |
| Autors: Lopez, Xavier; Sanchez-Mansilla, Aitor; Sousa, Carmen; Straatsma, Tjerk P; Broer, Ria; de Graaf, Coen |
| Any: 2023 Clau: Article |
| Revista: Journal Of Physical Chemistry a |
| 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: 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: The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry |
| Autors: Manni, Giovanni Li; Galvan, Ignacio Fdez; Alavi, Ali; Aleotti, Flavia; Aquilante, Francesco; Autschbach, Jochen; Avagliano, Davide; Baiardi, Alberto; Bao, Jie J; Battaglia, Stefano; Birnoschi, Letitia; Blanco-Gonzalez, Alejandro; Bokarev, Sergey I; Broer, Ria; Cacciari, Roberto; Calio, Paul B; Carlson, Rebecca K; Couto, Rafael Carvalho; Cerdan, Luis; Chibotaru, Liviu F; Chilton, Nicholas F; Church, Jonathan Richard; Conti, Irene; Coriani, Sonia; Cuellar-Zuquin, Juliana; Daoud, Razan E; Dattani, Nike; Decleva, Piero; de Graaf, Coen; Delcey, Mickael G; De Vico, Luca; Dobrautz, Werner; Dong, Sijia S; Feng, Rulin; Ferre, Nicolas; Filatov (Gulak), Michael; Gagliardi, Laura; Garavelli, Marco; Gonzalez, 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; Krosnicki, Marek; Kumaar, Arpit Arun; Larsson, Ernst D; Lehtola, Susi; Lepetit, Marie-Bernadette; Lischka, Hans; Rios, Pablo Lopez; Lundberg, Marcus; Ma, Dongxia; Mai, Sebastian; Marquetand, Philipp; Merritt, Isabella C D; Montorsi, Francesco; Morchen, Maximilian; Nenov, Artur; Vu Ha Anh Nguyen; Nishimoto, Yoshio; Oakley, Meagan S; Olivucci, Massimo; Oppel, Markus; Padula, Daniele; Pandharkar, Riddhish; Quan Manh Phung; Plasser, Felix; Raggi, Gerardo; Rebolini, Elisa; Reiher, Markus; Rivalta, Ivan; Roca-Sanjuan, Daniel; Romig, Thies; Safari, Arta Anushirwan; Sanchez-Mansilla, Aitor; Sand, Andrew M; Schapiro, Igor; Scott, Thais R; Segarra-Marti, Javier; Segatta, Francesco; Sergentu, Dumitru-Claudiu; Sharma, Prachi; Shepard, Ron; Shu, Yinan; Staab, Jakob K; Straatsma, Tjerk P; Sorensen, 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, J Patrick; Lindh, Roland |
| 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, Sara; Claverias, Laura; Magret, Monica; Masclans, Joan Ramon; Bodi, Maria; Trefler, Sandra; Canadell, Laura; Diaz, Emili; Sole-Violan, Jordi; Bisbal-Andres, Elena; Gonzalez Natera, Ruth; Albaya Moreno, Antonio; Vallverdu, Montserrat; Carlos Ballesteros, Juan; Socias, Lorenzo; Gordo Vidal, Federico; Sancho, Susana; Martin-Loeches, Ignacio; Rodriguez, Alejandro |
| 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, Francisco; Salom-Catala, Antoni; Breso-Femenia, Emma; Claver, Carmen; Baletto, Francesca; Ricart, Josep M; Chaudret, Bruno; Carbo, Jorge J; Godard, Cyril; Castillon, Sergio |
| 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, Antonio; Alias-Rodriguez, Marc; Dunk, Paul W; de Graaf, Coen; Poblet, Josep M; Rodriguez-Fortea, Antonio |
| 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, Dominic; Pascual-Borras, Magda; Waddell, Paul G; Wills, Corinne; Poblet, Josep-Maria; Errington, R John |
| 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-Lopez, Joaquin; Steuber, Friedrich W; Mulahmetovic, Muhamed; Besora, Maria; Clemente-Juan, Juan Modesto; O'Doherty, Mariah; Zhu, Nian-Yong; Hill, Craig L; Coronado, Eugenio; Poblet, Josep M; Schmitt, Wolfgang |
| 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; Sanchez-Mansilla, A; Broer, R; Straatsma, T P; 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: 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, Avra; Masip-Sanchez, Albert; Avram, Liat; Sole-Daura, Albert; Lopez, Xavier; Poblet, Josep M; Neumann, Ronny |
| 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, Qin; Abella, Laura; Yao, Yang-Rong; Yan, Yingjing; Torrens, Daniel; Meng, Qingyu; Yang, Shangfeng; Poblet, Josep M; Rodriguez-Fortea, Antonio; Chen, Ning |
| Any: 2023 Clau: Article |
| Revista: Inorganic Chemistry |
| 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: 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, Yingjing; Abella, Laura; Sun, Rong; Fang, Yu-Hui; Rosello, Yannick; Shen, Yi; Jin, Meihe; Rodriguez-Fortea, Antonio; de Graaf, Coen; Meng, Qingyu; Yao, Yang-Rong; Echegoyen, Luis; Wang, Bing-Wu; Gao, Song; Poblet, Josep M; Chen, Ning |
| Any: 2023 Clau: Article |
| Revista: Nature Communications |
| País: N/D |
| Títol: Structurally Defined Water?Soluble Metallofullerene Derivatives towards Biomedical Applications |
| Autors: Yanbang Li, Rohin Biswas, William P. Kopcha, Thierry Dubroca, Laura Abella, Yue Sun, Ryan A. Crichton, Christopher Rathnam, Letao Yang, Yao-Wen Yeh, Krishnendu Kundu, Antonio Rodríguez-Fortea, Josep M. Poblet, Ki-Bum Lee, Stephen Hill, Jianyuan Zhang |
| Any: 2023 Clau: Article |
| Revista: Angewandte Chemie |
| País: N/D |
| Títol: Effects of Solvents on Reaction Products: Synthesis of Endohedral Metallofullerene Oxazoline and Epoxide |
| Autors: Yang, Shaoting; Zhou, Xinyi; Hu, Yajing; Abella, Laura; Yao, Yang-Rong; Peng, Ping; Zhang, Qianyan; Rodriguez-Fortea, Antonio; Poblet, Josep M; Li, Fang-Fang |
| 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, Jiayao; Bhattacharya, Saurav; Khsara, Bahaa E; Nisar, Talha; Mueller, Anja B; Besora, Maria; Poblet, Josep M; Wagner, Veit; Kuhnert, Nikolai; Kortz, Ulrich |
| 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, Lihao; Rosello, Yannick; Yan, Yingjing; Yao, Yang-Rong; Fan, Xiaolin; Poblet, Josep M; Rodriguez-Fortea, Antonio; Chen, Ning |
| 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, Giuseppe; Nannini, Leonardo J; Arroyo-Bondia, Ana; Fincias, Nicolas; Arranz, Isabel; Perez-Jimeno, Alba H; Peeters, Matthias; Martin-Torres, Inmaculada; Sadurni, Anna; Garcia-Vazquez, Victor; Wang, Yufei; Kirillova, Mariia S; Montesinos-Magraner, Marc; Caniparoli, Ulysse; Nunez, Gonzalo D; Maseras, Feliu; Besora, Maria; Escofet, Imma; Echavarren, Antonio M |
| 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, Marc; Huix-Rotllant, Miquel; de Graaf, Coen |
| Any: 2022 Clau: Article |
| Revista: Faraday Discussions |
| País: N/D |
| Títol: N=N Bond Cleavage by Tantalum Hydride Complexes: Mechanistic Insights and Reactivity |
| Autors: Alvarez-Ruiz, Elena; Carbo, Jorge J; Gomez, Manuel; Hernandez-Prieto, Cristina; Hernan-Gomez, Alberto; Martin, Avelino; Mena, Miguel; Ricart, Josep M; Salom-Catala, Antoni; Santamaria, Cristina |
| Any: 2022 Clau: Article |
| Revista: Inorganic Chemistry |
| 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, Jia-Jia; Vila-Nadal, Laia; Sole-Daura, Albert; Chisholm, Greig; Minato, Takuo; Busche, Christoph; Zhao, Tingting; Kandasamy, Balamurugan; Ganin, Alexey Y; Smith, Rachelle M; Colliard, Ian; Carbo, Jorge J; Poblet, Josep M; Nyman, May; Cronin, Leroy |
| 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 |
| Any: 2022 Clau: Article |
| Revista: Medicina Intensiva |
| País: N/D |
| Títol: Computational Modelling of the Interactions Between Polyoxometalates and Biological Systems |
| Autors: Gil, Adria; Carbo, Jorge J |
| 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, David; Soledad Larrechi, M; Salavera, Daniel; Coronas, Alberto; Rodriguez-Fortea, Antonio; Rivera-Pousa, Alejandro; Mendez-Morales, Trinidad; Varela, Luis M |
| 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, Maxime; Mattera, Michele; Salles, Raphael; K'Bidi, Ludivine; Gouzerh, Pierre; Renaudineau, Severine; Volatron, Florence; Guillemot, Geoffroy; Blanchard, Sebastien; Izzet, Guillaume; Sole-Daura, Albert; Poblet, Josep M; Proust, Anna |
| Any: 2022 Clau: Article |
| Revista: Inorganic Chemistry |
| País: N/D |
| Títol: Multicomponent Reactions among Alkyl Isocyanides, sp Reactants, and sp 2Carbon Cages |
| Autors: Li, Yanbang; Kopcha, William P; Rodriguez-Fortea, Antonio; Zhang, Jianyuan |
| 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: 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; Rodriguez, A; Gordo, F; Guardiola, J J; Bodi, M; Gomez, J |
| Any: 2022 Clau: Article |
| Revista: Medicina Intensiva |
| País: N/D |
| Títol: Mechanistic Insights of Photocatalytic CO2 Reduction: Experimental versus Computational Studies |
| Autors: Masdeu-Bulto, Anna M; Reguero, Mar; Claver, Carmen |
| Any: 2022 Clau: Review |
| Revista: European Journal Of Inorganic Chemistry |
| País: N/D |
| Títol: Seeking the Optimal Descriptor for SN2 Reactions through Statistical Analysis of Density Functional Theory Results |
| Autors: Moran-Gonzalez, Lucia; Besora, Maria; Maseras, Feliu |
| Any: 2022 Clau: Article |
| Revista: Journal Of Organic 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, Mireia; Maza, Ricardo J; Salvado, Oriol; Carbo, Jorge J; Fernandez, Elena |
| 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, Ananthu; Mahmoud, Mahmoud Elcheikh; Wang, Fei; Bhattacharya, Saurav; Mougharbel, Ali S; Ma, Xiang; Mueller, Anja B; Nisar, Talha; Taffa, Dereje H; Poblet, Josep M; Kuhnert, Nikolai; Wagner, Veit; Wark, Michael; Kortz, Ulrich |
| 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, T P; Broer, R; Sanchez-Mansilla, A; Sousa, C; de Graaf, C |
| Any: 2022 Clau: Article |
| Revista: Journal Of Chemical Theory And Computation |
| País: N/D |
| Títol: A rare diiodo-L-tyrosine copper(II) complexes - Crystal and molecular structure of materials stabilized by weak interactions |
| Autors: Wojciechowska, A; de Graaf, C; Rojek, T; Jerzykiewicz, M; Malik, M; Gagor, A; Duczmal, M |
| Any: 2022 Clau: Article |
| Revista: Polyhedron |
| País: N/D |
| Títol: New phosphotetradecavanadate hybrids: crystal structure, DFT analysis, stability and binding interactions with bio-macromolecules |
| Autors: Zarroug, Rim; Artetxe, Benat; Ayed, Brahim; Lopez, Xavier; Ribeiro, Nadia; Correia, Isabel; Pessoa, Joao Costa |
| 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 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: 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 (International Ed. Print) |
| 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: 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: TDR/TFG, una collaboració entre universitat i ensenyament secundari: Una experiència en el camp de lensenyament de Química |
| Autors: Anna Maria Masdeu i Bultó; Eva Pocurull Aixalà; Maria del Mar Reguero de la Poza; Ester Borrell Vilanova |
| Any: 2021 Clau: Article |
| Revista: Revista Del Cidui: Congrés Internacional De Docència Universitària I Innovació |
| País: N/D |
| Títol: 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: Computational insights into metal-catalyzed asymmetric hydrogenation |
| Autors: Besora, Maria; Maseras, Feliu |
| Any: 2021 Clau: Review |
| Revista: Advances In Catalysis |
| País: N/D |
| Títol: Discovery and Supramolecular Interactions of Neutral Palladium-Oxo Clusters Pd-16 and Pd-24 |
| Autors: Bhattacharya, 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: Molecular Transition Metal Oxide Electrocatalysts for the Reversible Carbon Dioxide¿Carbon Monoxide Transformation |
| Autors: Dima Azaiza¿Dabbah; Charlotte Vogt; Fei Wang; Albert Masip¿Sánchez; Coen de Graaf; Josep M. Poblet; Eynat Haviv; Ronny Neumann |
| Any: 2021 Clau: Article |
| Revista: Angewandte Chemie |
| País: N/D |
| Títol: 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: 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: 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, Mohamed Said; Bin Yeamin, Md; Rivas, Raquel; El Guemmout, Farid; Reguero, Mar; Masdeu-Bulto, Anna M; Aghmiz, Ali |
| 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, Jorge; Borras, Carlota; Pastor, Isidro M; Pamies, Oscar; Besora, Maria; Dieguez, Montserrat |
| 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, Siham; Guemmout, Farid El; Reguero, Mar; Masdeu-Bulto, Anna M; Aghmiz, Ali |
| Any: 2021 Clau: Article |
| Revista: Journal Of Chemical Crystallography |
| País: N/D |
| Títol: An Ultra¿Long¿Lived Triplet Excited State in Water at Room Temperature: Insights on the Molecular Design of Tridecafullerenes |
| Autors: Javier Ramos¿Soriano; Alfonso Pérez¿Sánchez; Sergio Ramírez¿Barroso; Beatriz M. Illescas; Khalid Azmani; Antonio Rodríguez¿Fortea; Josep M. Poblet; Cormac Hally; Santi Nonell; David García¿Fresnadillo; Javier Rojo; Nazario Martín |
| Any: 2021 Clau: Article |
| Revista: Angewandte Chemie |
| País: N/D |
| Títol: U2N@: I h(7)-C80: fullerene cage encapsulating an unsymmetrical U(iv)NU(v) cluster |
| Autors: Li, Xiaomeng; Rosello, Yannick; Yao, Yang-Rong; Zhuang, Jiaxin; Zhang, Xingxing; Rodriguez-Fortea, Antonio; de Graaf, Coen; Echegoyen, Luis; Poblet, Josep M; Chen, Ning |
| 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, Yanbang; Emge, Thomas J; Moreno-Vicente, Antonio; Kopcha, William P; Sun, Yue; Mansoor, Iram F; Lipke, Mark C; Hall, Gene S; Poblet, Josep M; Rodriguez-Fortea, Antonio; Zhang, Jianyuan |
| 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; Sole-Daura, Albert; Poblet, Josep M; Carbo, Jorge J |
| Any: 2021 Clau: Article |
| Revista: Acs Catalysis |
| País: N/D |
| Títol: Borata¿Alkene Species as Nucleophilic Reservoir |
| Autors: Maza, Ricardo J; Carbo, Jorge J; Fernandez, Elena |
| Any: 2021 Clau: Review |
| Revista: Advanced Synthesis &Amp; 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, Gantulga; Sole-Daura, Albert; Besora, Maria; Ricart, Josep M; Carbo, Jorge J |
| 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: The effect of renal replacement therapy and antibiotic dose on antibiotic concentrations in critically ill patients: Data from the multinational SMARRT Study |
| Autors: Roberts, Jason A; Joynt, Gavin M; Lee, Anna; Choi, Gordon; Bellomo, Rinaldo; Kanji, Salmaan; Mudaliar, M Yugan; Peake, Sandra L; Stephens, Dianne; Taccone, Fabio Silvio; Ulldemolins, Marta; Valkonen, Miia Maaria; Agbeve, Julius; Baptista, Joao P; Bekos, Vasileios; Boidin, Clement; Brinkmann, Alexander; Buizen, Luke; Castro, Pedro; Cole, C Louise; Creteur, Jacques; De Waele, Jan J; Deans, Renae; Eastwood, Glenn M; Escobar, Leslie; Gomersall, Charles; Gresham, Rebecca; Jamal, Janattul Ain; Kluge, Stefan; Koenig, Christina; Koulouras, Vasilios P; Lassig-Smith, Melissa; Laterre, Pierre-Francois; Lei, Katie; Leung, Patricia; Lefrant, Jean-Yves; Llaurado-Serra, Mireia; Martin-Loeches, Ignacio; Nor, Mohd Basri Mat; Ostermann, Marlies; Parker, Suzanne L; Rello, Jordi; Roberts, Darren M; Roberts, Michael S; Richards, Brent; Rodriguez, Alejandro; Roehr, Anka C; Roger, Claire; Seoane, Leonardo; Sinnollareddy, Mahipal; Sousa, Eduardo; Soy, Dolors; Spring, Anna; Starr, Therese; Thomas, Jane; Turnidge, John; Wallis, Steven C; Williams, Tricia; Wittebole, Xavier; Zikou, Xanthi T; Paul, Sanjoy K; Lipman, Jeffrey |
| Any: 2021 Clau: Article |
| Revista: Clinical Infectious Diseases |
| 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: Structural and quantitative analysis of water association in ethylammonium nitrate mixtures using soft modeling resolution of NIR spectra and molecular dynamics simulations |
| Autors: Suliany Rodriguez-Barrios, M; Rodriguez-Fortea, Antonio; Varela, Luis M; Salavera, Daniel; Soledad Larrechi, M; Coronas, Alberto |
| Any: 2021 Clau: Article |
| Revista: Journal Of Molecular Liquids |
| 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: 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: 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: 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: Photoreduction Mechanism of CO2to CO Catalyzed by a Three-Component Hybrid Construct with a Bimetallic Rhenium Catalyst |
| Autors: Wang, Fei; Neumann, Ronny; de Graaf, Coen; Poblet, Josep M |
| Any: 2021 Clau: Article |
| Revista: Acs Catalysis |
| 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 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: Soluble Complexes of Cobalt Oxide Fragments Bring the Unique CO2Photoreduction 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, J T; Blasco-Ahicart, M; Azmani, K; Soriano-Lopez, J; Garcia-Eguizabal, A; Poblet, J M; Galan-Mascaros, J R |
| 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: 2 Mechanistic Aspects of Carbon¿Boron Bond Formation |
| Autors: Carbo, J J; Maseras, F |
| Any: 2020 Clau: Article |
| Revista: Advances In Organoboron Chemistry Towards Organic Synthesis |
| País: N/D |
| Títol: a-DTC70fullerene performs significantly better thanß-DTC70as electron transporting material in perovskite solar cells |
| Autors: Castro, Edison; Fernandez-Delgado, Olivia; Artigas, Albert; Zavala, Gerardo; Liu, Fang; Moreno-Vicente, Antonio; Rodriguez-Fortea, Antonio; Velasquez, Jose D; Poblet, Josep M; Echegoyen, Luis |
| 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, R K; de Graaf, Coen; Broer, Ria; Havenith, Remco W A |
| 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, T P; Suarez, L E Aguilar; Broer, R; Bykov, D; D'Azevedo, E F; Faraji, S S; Gottiparthi, K C; de Graaf, C; Harris, J A; Havenith, R W A; Jensen, H J Aa; Joubert, W; Kathir, R K; Larkin, J; Li, Y W; Lyakh, D, I; Messer, O E B; Norman, M R; Oefelein, J C; Sankaran, R; Tillack, A F; Barnes, A L; Visscher, L; Wells, J C; 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, Ricardo J; Royes, Jordi; Carbo, Jorge J; Fernandez, Elena |
| 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: Perez-Soto, Raul; Besora, Maria; Maseras, Feliu |
| 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: Rodriguez-Fortea, Antonio; Canadell, Enric; Wzietek, Pawel; Lemouchi, Cyprien; Allain, Magali; Zorina, Leokadiya; Batail, Patrick |
| 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 F. 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: 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: Sole-Daura, Albert; Rodriguez-Fortea, Antonio; Poblet, Josep M; Robinson, David; Hirst, Jonathan D; Carbo, Jorge J |
| 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: Sole-Daura, Albert; Zhang, Teng; Fouilloux, Hugo; Robert, Carine; Thomas, Christophe M; Chamoreau, Lise-Marie; Carbo, Jorge J; Proust, Anna; Guillemot, Geoffroy; Poblet, Josep M |
| 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, T P; Broer, R; Faraji, S; Havenith, R W A; Suarez, L E Aguilar; Kathir, R K; Wibowo, M; de Graaf, C |
| Any: 2020 Clau: Article |
| Revista: Journal Of Chemical Physics |
| 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: Switchable Rashba anisotropy in layered hybrid organic¿inorganic perovskite by hybrid improper ferroelectricity |
| Autors: Wang, Fei; Gao, Heng; de Graaf, Coen; Poblet, Josep M; Campbell, Branton J; Stroppa, Alessandro |
| 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 |
| Llibres / Books |
| 2020 | 2021 | 2022 | 2023 | 2024 |
|---|
| Capítols de Llibre / Book chapters |
| 2020 | 2021 | 2022 | 2023 | 2024 |
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| Títol: Computational modeling of the epoxidation of alkenes with hydrogen peroxide catalyzed by transition metal-substituted polyoxometalates |
| Autors: Solé-Daura A; Carbó JJ |
| Any: 2024 Clau: Book Chapters |
| Títol: Tutorial for Non-Orthogonal Configuration Interaction Fragment Studies Using GronOR |
| Autors: Straatsma TP; Broer R; de Graaf C |
| Any: 2023 Clau: Book Chapters |
| Títol: Non-Orthogonal Configuration Interaction for Fragments |
| Autors: de Graaf C; Broer R; Straatsma TP |
| Any: 2023 Clau: Book Chapters |
| Altres Documents / Other documents |
| 2020 | 2021 | 2022 | 2023 | 2024 |
|---|
| Patents Sol.licitades / Patents |
| 2020 | 2021 | 2022 | 2023 | 2024 |
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| Congressos / Conferences |
| 2020 | 2021 | 2022 | 2023 | 2024 |
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