Resultats - Química Quàntica
Química Quàntica
| Tesis Doctorals Dirigides / Theses |
| 2018 | 2019 | 2020 | 2021 | 2022 |
|---|
| 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: 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: 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: Controlling the lifetime of excited states by ligand modifications in Fe(II) spin crossover complexes |
| Autor: Wu, Jianfang |
| Director: De Graaf, Cornelis |
| Universitat: N/D |
| Any: 2020 |
| País: N/D |
| Títol: NEW HORIZONS IN COMPUTATIONAL MODELING OF POLYOXOMETALATES: BIOLOGICAL ACTIVITY, ENERGY STORAGE AND SUSTAINABLE CATALYSIS |
| Autor: Solé Daura, Albert |
| Director: Poblet Rius, Josep Maria (Autor O Coautor) ; Carbó Martin, Jorge Juan |
| Universitat: N/D |
| Any: 2020 |
| País: N/D |
| Publicacions en Revista / Papers |
| 2018 | 2019 | 2020 | 2021 | 2022 |
|---|
| 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: 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: 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: 2022 Clau: Article |
| Revista: Inorganic Chemistry Frontiers |
| 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: 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: Advanced Synthesis &Amp; Catalysis |
| 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: Effect of protonation, composition and isomerism on the redox properties and electron (de)localization of classical polyoxometalates |
| Autors: López X |
| Any: 2019 Clau: Article |
| Revista: Physical Sciences Reviews |
| 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 |
| Títol: Quantum Chemical Study of the Interligand Electron Transfer in Ru Polypyridyl Complexes |
| Autors: Alcover-Fortuny G; Wu J; Caballol R; De Graaf C |
| Any: 2018 Clau: Article |
| Revista: Journal Of Physical Chemistry a |
| País: N/D |
| Títol: Microkinetic modeling in homogeneous catalysis |
| Autors: Besora M; Maseras F |
| Any: 2018 Clau: Review |
| Revista: Wiley Interdisciplinary Reviews-Computational Molecular Science |
| País: N/D |
| Títol: Calculation of Reaction Free Energies in Solution: A Comparison of Current Approaches |
| Autors: Besora M; Vidossich P; Lledós A; Ujaque G; Maseras F |
| Any: 2018 Clau: Article |
| Revista: Journal Of Physical Chemistry a |
| País: N/D |
| Títol: Computationally guided design of a readily assembled phosphite-thioether ligand for a broad range of pd-catalyzed asymmetric allylic substitutions |
| Autors: Biosca M; Margalef J; Caldentey X; Besora M; Rodríguez-Escrich C; Saltó J; Cambeiro X; Maseras F; Pàmies O; Diéguez M; Pericàs M |
| Any: 2018 Clau: Article |
| Revista: Acs Catalysis |
| País: N/D |
| Títol: Polyoxometalate electrocatalysts based on earth-abundant metals for efficient water oxidation in acidic media |
| Autors: Blasco-Ahicart, Marta; Soriano-Lopez, Joaquin; Carbo, Jorge J.; Poblet, Josep M.; Galan-Mascaros, J. R.; |
| Any: 2018 Clau: Article |
| Revista: Nature Chemistry |
| País: N/D |
| Títol: Purification of Uranium-Based Endohedral Metallofullerenes (EMFs) by Selective Supramolecular Encapsulation and Release |
| Autors: C. Fuertes-Espinosa, A. Gómez-Torres, R. Morales-Martínez, A. Rodriguez-Fortea, C. García-Simón, F. Gándara, I. Imaz, J. Juanhuix, D. Maspoch, J. M. Poblet, L. Echegoyen, X. Ribas |
| Any: 2018 Clau: Article |
| Revista: ANGEW. CHEM. INT. ED. |
| País: N/D |
| Títol: Synthesis and Characterization of Non-Isolated-Pentagon-Rule Actinide Endohedral Metallofullerenes U@ C 1 (17418)-C 76 , U@ C 1 (28324)-C 80 , and Th@ C 1 (28324)-C 80 : Low-Symmetry Cage Selection Directed by a Tetravalent Ion |
| Autors: Cai W; Abella L; Zhuang J; Zhang X; Feng L; Wang Y; Morales-Martínez R; Esper R; Boero M; Metta-Magaña A; Rodríguez-Fortea A; Poblet J; Echegoyen L; Chen N |
| Any: 2018 Clau: Article |
| Revista: Journal Of The American Chemical Society |
| País: N/D |
| Títol: Ultrafast internal conversion in 4-aminobenzonitrile occurs sequentially along the seam |
| Autors: Castro P; Perveaux A; Lauvergnat D; Reguero M; Lasorne B |
| Any: 2018 Clau: Article |
| Revista: Chemical Physics |
| País: N/D |
| Títol: The magnetic fingerprint of dithiazolyl-based molecule magnets |
| Autors: Francese, Tommaso; Ribas-Arino, Jordi; Novoa, Juan J.; Havenith, Remco W. A.; Broer, Ria; de Graaf, Coen; Deumal, Merce; |
| Any: 2018 Clau: Article |
| Revista: Physical Chemistry Chemical Physics |
| País: N/D |
| Títol: Purification of Uranium-based Endohedral Metallofullerenes (EMFs) by Selective Supramolecular Encapsulation and Release |
| Autors: Fuertes-Espinosa C; Gómez-Torres A; Morales-Martínez R; Rodríguez-Fortea A; García-Simón C; Gándara F; Imaz I; Juanhuix J; Maspoch D; Poblet J; Echegoyen L; Ribas X |
| Any: 2018 Clau: Article |
| Revista: Angewandte Chemie (International Ed. Print) |
| País: N/D |
| Títol: Purification of Uranium-based Endohedral Metallofullerenes (EMFs) by Selective Supramolecular Encapsulation and Release |
| Autors: Fuertes-Espinosa, Carles; Gómez-Torres, Alejandra; Morales-Martínez, Roser; Rodríguez-Fortea, Antonio; García-Simón, Cristina; Gándara, Felipe; Imaz, Inhar; Juanhuix, Judith; Maspoch, Daniel; Poblet, Josep M.; Echegoyen, Luis; Ribas, Xavi |
| Any: 2018 Clau: Article |
| Revista: Angewandte Chemie |
| País: N/D |
| Títol: Double functionalization of a fullerene in drastic arc-discharge conditions: synthesis and formation mechanism of C-2v(2)-C78Cl6(C5Cl6) |
| Autors: Gao C, Abella L, Tian H, Zhang X, Zhong Y, Tan Y, Wu X, Rodríguez-Fortea A, Poblet J, Xie S, Huang R, Zheng L |
| Any: 2018 Clau: Article |
| Revista: Carbon |
| País: N/D |
| Títol: Understanding the mechanism of transition metalfree anti addition to alkynes: the selenoboration case |
| Autors: García-López D., Civit M., Vogels C., Ricart J., Westcott S., Fernández E., Carbó J. |
| Any: 2018 Clau: Article |
| Revista: CATALYSIS SCIENCE & TECHNOLOGY |
| País: N/D |
| Títol: Understanding the mechanism of transition metal-free: Anti addition to alkynes: The selenoboration case |
| Autors: García-López D; Civit MG; Vogels CM; Ricart JM; Westcott SA; Fernández E; Carbó JJ |
| Any: 2018 Clau: Article |
| Revista: Catalysis Science & Technology |
| País: N/D |
| Títol: Computational Description of a Huisgen Cycloaddition Inside a Self-Assembled Nanocapsule |
| Autors: Goehry C; Besora M; Maseras F |
| Any: 2018 Clau: Article |
| Revista: European Journal Of Organic Chemistry |
| País: N/D |
| Títol: Preparation of Preyssler-type Phosphotungstate with One Central Potassium Cation and Potassium Cation Migration into the Preyssler Molecule to form Di-Potassium-Encapsulated Derivative |
| Autors: Hayashi A, Wihadi MNK, Ota H, López X, Ichihashi K, Nishihara S, Inoue K, Tsunoji N, Sano T, Sadakane M |
| Any: 2018 Clau: Article |
| Revista: Acs Omega |
| País: N/D |
| Títol: Photosensitization versus Photocyclization: competitive reactions of phenylphenalenone in its role as phytoanticipins in plant defense strategies |
| Autors: Josep Casellas; Mar Reguero |
| Any: 2018 Clau: Article |
| Revista: Journal Of Physical Chemistry a |
| País: N/D |
| Títol: Bonding Insights from Structural and Spectroscopic Comparisons of {SnW5} and {TiW5} Alkoxido- and Aryloxido-Substituted Lindqvist Polyoxometalates |
| Autors: Kandasamy B., Bruce P.G., Clegg W., Harrington R.W., Rodríguez-Fortea A., Pascual-Borrás M., Errington R.J. |
| Any: 2018 Clau: Article |
| Revista: Chemistry-A European Journal |
| País: N/D |
| Títol: Reactivity of a (Benzene)Ruthenium(II) Cation on a Di‐lacunary γ‐Keggin‐Type Silicotungstate and Synthesis of a Mono‐(Benzene)Ruthenium(II)‐Attached γ‐Keggin‐Type Silicotungstate |
| Autors: Kikuchi, Masaya; Ota, Hiromi; Lopez, Xavier; Nakaya, Toshimi; Tsunoji, Nao; Sano, Tsuneji; Sadakane, Masahiro |
| Any: 2018 Clau: Article |
| Revista: European Journal Of Inorganic Chemistry |
| País: N/D |
| Títol: Front Cover: Reactivity of a (Benzene)Ruthenium(II) Cation on a Di-lacunary ?-Keggin-Type Silicotungstate and Synthesis of a Mono-(Benzene)Ruthenium(II)-Attached ?-Keggin-Type Silicotungstate (Eur. J. Inorg. Chem. 17/2018) |
| Autors: Kikuchi, Masaya; Ota, Hiromi; López, Xavier; Nakaya, Toshimi; Tsunoji, Nao; Sano, Tsuneji; Sadakane, Masahiro |
| Any: 2018 Clau: Article |
| Revista: European Journal Of Inorganic Chemistry |
| País: N/D |
| Títol: Searching for Hidden Descriptors in the Metal-Ligand Bond through Statistical Analysis of Density Functional Theory (DFT) Results |
| Autors: Lakuntza O; Besora M; Maseras F |
| Any: 2018 Clau: Article |
| Revista: Inorganic Chemistry |
| País: N/D |
| Títol: Addressing Multiple Resistive States of Polyoxovanadates: Conductivity as a Function of Individual Molecular Redox States |
| Autors: Linnenberg O, Moors M, Notario-Estévez A, López X, de Graaf C, Peter S, Baeumer C, Waser R, Monakhov KY |
| Any: 2018 Clau: Article |
| Revista: Journal Of The American Chemical Society |
| País: N/D |
| Títol: Relevance of Protons in Heterolytic Activation of H2O2 over Nb(V): Insights from Model Studies on Nb-Substituted Polyoxometalates |
| Autors: Maksimchuk N; Maksimov G; Evtushok V; Ivanchikova I; Chesalov Y; Maksimovskaya R; Kholdeeva O; Solé-Daura A; Poblet J; Carbó J |
| Any: 2018 Clau: Article |
| Revista: Acs Catalysis |
| País: N/D |
| Títol: Formation of C-2v-C-72(11188)Cl-4: A Particularly Stable Non-IPR Fullerene |
| Autors: Moreno-Vicente A, Abella L, Azmani K, Rodríguez-Fortea A, Poblet JM |
| Any: 2018 Clau: Article |
| Revista: Journal Of Physical Chemistry a |
| País: N/D |
| Títol: Probing the formation of halogenated endohedral metallofullerenes: Predictions confirmed by experiments |
| Autors: Moreno-Vicente A., Mulet-Gas M., Dunk P., Poblet J., Rodríguez-Fortea A. |
| Any: 2018 Clau: Article |
| Revista: Carbon |
| País: N/D |
| Títol: Self-assembly study of nanometric spheres from polyoxometalate-phenylalanine hybrids, an experimental and theoretical approach |
| Autors: Nikoloudakis E; Karikis K; Laurans M; Kokotidou C; Solé-Daura A; Carbó J; Charisiadis A; Charalambidis G; Izzet G; Mitraki A; Douvas A; Poblet J; Proust A; Coutsolelos A |
| Any: 2018 Clau: Article |
| Revista: Dalton Transactions |
| País: N/D |
| Títol: Decoding the role of encapsulated ions in the electronic and magnetic properties of mixed-valence polyoxovanadate capsules {X@V22O54} (X = ClO4-, SCN-, VO2F2-): a combined theoretical approach |
| Autors: Notario-Estevez, Almudena; Kozlowski, Piotr; Linnenberg, Oliver; de Graaf, Coen; Lopez, Xavier; Monakhov, Kirill Yu.; |
| Any: 2018 Clau: Article |
| Revista: Physical Chemistry Chemical Physics |
| País: N/D |
| Títol: Measuring the Relative Reactivity of the Carbon¿Hydrogen Bonds of Alkanes as Nucleophiles |
| Autors: Olmos A; Gava R; Noverges B; Bellezza D; Jacob K; Besora M; Sameera WMC; Etienne M; Maseras F; Asensio G; Caballero A; Pérez PJ |
| Any: 2018 Clau: Article |
| Revista: Angewandte Chemie (International Ed. Print) |
| País: N/D |
| Títol: Cover Picture: Measuring the Relative Reactivity of the Carbon¿Hydrogen Bonds of Alkanes as Nucleophiles (Angew. Chem. Int. Ed. 42/2018) |
| Autors: Olmos, Andrea; Gava, Riccardo; Noverges, Bárbara; Bellezza, Delia; Jacob, Kane; Besora, Maria; Sameera, WMChamil; Etienne, Michel; Maseras, Feliu; Asensio, Gregorio; Caballero, Ana; Pérez, Pedro J. |
| Any: 2018 Clau: Article |
| Revista: Angewandte Chemie (International Ed. Print) |
| País: N/D |
| Títol: Measuring the Relative Reactivity of the Carbon¿Hydrogen Bonds of Alkanes as Nucleophiles |
| Autors: Olmos, Andrea; Gava, Riccardo; Noverges, Bárbara; Bellezza, Delia; Jacob, Kane; Besora, Maria; Sameera, WMChamil; Etienne, Michel; Maseras, Feliu; Asensio, Gregorio; Caballero, Ana; Pérez, Pedro J. |
| Any: 2018 Clau: Article |
| Revista: Angewandte Chemie |
| País: N/D |
| Títol: Titelbild: Measuring the Relative Reactivity of the Carbon¿Hydrogen Bonds of Alkanes as Nucleophiles (Angew. Chem. 42/2018) |
| Autors: Olmos, Andrea; Gava, Riccardo; Noverges, Bárbara; Bellezza, Delia; Jacob, Kane; Besora, Maria; Sameera, WMChamil; Etienne, Michel; Maseras, Feliu; Asensio, Gregorio; Caballero, Ana; Pérez, Pedro J. |
| Any: 2018 Clau: Article |
| Revista: Angewandte Chemie |
| País: N/D |
| Títol: Asymmetric Choreography in Pairs of Orthogonal Rotors |
| Autors: Rodríguez-Fortea A., Kaleta J., Meziere C., Allain M., Canadell E., Wzietek P., Michl J., Batail P. |
| Any: 2018 Clau: Article |
| Revista: Acs Omega |
| País: N/D |
| Títol: Copper-Catalyzed Borylative Ring Closing C-C Coupling toward Spiro- and Dispiroheterocycles |
| Autors: Royes J., Ni S., Farré A., La Cascia E., Carbó J.J., Cuenca A.B., Maseras F., Fernández E. |
| Any: 2018 Clau: Article |
| Revista: ACS CATALYSIS |
| País: N/D |
| Títol: Copper-Catalyzed Borylative Ring Closing C-C Coupling toward Spiro- and Dispiroheterocycles |
| Autors: Royes J; Ni S; Farré A; La Cascia E; Carbó JJ; Cuenca AB; Maseras F; Fernández E |
| Any: 2018 Clau: Article |
| Revista: Acs Catalysis |
| País: N/D |
| Títol: Bicapped Keggin polyoxomolybdates: discrete species and experimental and theoretical investigations on the electronic delocalization in a chain compound |
| Autors: Salomon, William; Riviere, Eric; Lopez, Xavier; Suaud, Nicolas; Mialane, Pierre; Haouas, Mohamed; Saad, Ali; Marrot, Jerome; Dolbecq, Anne; |
| Any: 2018 Clau: Article |
| Revista: Dalton Transactions |
| País: N/D |
| Títol: Static Modulation Wave of Arrays of Halogen Interactions Transduced to a Hierarchy of Nanoscale Change Stimuli of Crystalline Rotors Dynamics |
| Autors: Simonov S, Zorina L, Wzietek P, Rodríguez-Fortea A, Canadell E, Mézière C, Bastien G, Lemouchi C, Garcia-Garibay MA, Batail P. |
| Any: 2018 Clau: Article |
| Revista: Nano Letters |
| País: N/D |
| Títol: Effect of Second-Order Spin-Orbit Coupling on the Interaction between Spin States in Spin-Crossover Systems. |
| Autors: Sousa C, Domingo A, de Graaf C |
| Any: 2018 Clau: Article |
| Revista: Chemistry-A European Journal |
| País: N/D |
| Títol: Cover Feature: Effect of Second-Order Spin-Orbit Coupling on the Interaction between Spin States in Spin-Crossover Systems (Chem. Eur. J. 20/2018) |
| Autors: Sousa, Carmen; Domingo, Alex; de?Graaf, Coen |
| Any: 2018 Clau: Article |
| Revista: Chemistry-A European Journal |
| País: N/D |
| Títol: Theoretical evidence for the direct (MLCT)-M-3-HS deactivation in the light-induced spin crossover of Fe((II))-polypyridyl complexes |
| Autors: Sousa, Carmen; Llunell, Miquel; Domingo, Alex; de Graaf, Coen; |
| Any: 2018 Clau: Article |
| Revista: Physical Chemistry Chemical Physics |
| País: N/D |
| Títol: Effects of inherited structures on inversion tectonics: Examples from the Asturian Basin (NW Iberian Peninsula) interpreted in a Computer Assisted Virtual Environment (CAVE) |
| Autors: Uzkeda, Hodei; Poblet, Josep; Bulnes, Mayte; Martin, Santiago; |
| Any: 2018 Clau: Article |
| Revista: Geosphere |
| País: N/D |
| Títol: Synthesis and Characterization of non-IPR Actinide Endohedral Metallofullerenes U@C1(17418)-C76, U@C1(28324)-C80 and Th@C1(28324)-C80: Low-Symmetry Cage Selection Directed by a Tetravalent Ion |
| Autors: W. Cai, L. Abella, J. Zhuang, X. Zhang, L. Feng, Y. Wang, R. Morales-Martínez, R. Esper, M. Boero, A. Metta-Magaña, A. Rodriguez-Fortea, J. M. Poblet, L. Echegoyen, N. Chen |
| Any: 2018 Clau: Article |
| Revista: N/D |
| País: N/D |
| Títol: Mixed Dimetallic Cluster Fullerenes: ScGdO@C3v(8)-C82 and ScGdC2@C2v(9)-C82 |
| Autors: W. Yang, L. Abella, Y. Wang, X. Li, J. Gu, J. M. Poblet, A. Rodriguez-Fortea, N. Chen |
| Any: 2018 Clau: Article |
| Revista: INORG. CHEM. |
| País: N/D |
| Títol: Effect of protonation, composition and isomerism on the redox properties and electron (de)localization of classical polyoxometalates |
| Autors: X. López |
| Any: 2018 Clau: Article |
| Revista: PHYSICAL SCIENCES REVIEWS |
| País: N/D |
| Títol: Mixed Dimetallic Cluster Fullerenes: ScGdO@ C3v(8)-C82 and ScGdC2@ C2v(9)-C82 |
| Autors: Yang W; Abella L; Wang Y; Li X; Gu J; Poblet JM; Rodríguez-Fortea A; Chen N |
| Any: 2018 Clau: Article |
| Revista: Inorganic Chemistry |
| País: N/D |
| Títol: Copper-mediated reduction of azides under seemingly oxidising conditions: Catalytic and computational studies |
| Autors: Zelenay B; Besora M; Monasterio Z; Ventura-Espinosa D; White A; Maseras F; Díez-González S |
| Any: 2018 Clau: Article |
| Revista: Catalysis Science & Technology |
| País: N/D |
| Títol: U-2@I-h(7)-C-80: Crystallographic Characterization of a Long-Sought Dimetallic Actinide Endohedral Fullerene |
| Autors: Zhang X, Wang Y, Morales-Martínez R, Zhong J, de Graaf C, Rodríguez-Fortea A, Poblet JM, Echegoyen L, Feng L, Chen N |
| Any: 2018 Clau: Article |
| Revista: Journal Of The American Chemical Society |
| País: N/D |
| Títol: Modeling the Oxygen Vacancy at a Molecular Vanadium(III) Silica-Supported Catalyst |
| Autors: Zhang, Teng; Sole-Daura, Albert; Hostachy, Sarah; Blanchard, Sebastien; Paris, Celine; Li, Yanling; Carbo, Jorge J.; Poblet, Josep M.; Proust, Anna; Guillemot, Geoffroy; |
| Any: 2018 Clau: Article |
| Revista: Journal Of The American Chemical Society |
| País: N/D |
| Títol: Self-Sorting of Heteroanions in the Assembly of Cross-Shaped Polyoxometalate Clusters |
| Autors: Zheng, Qi; Vila-Nadal, Laia; Lang, Zhongling; Chen, Jia-Jia; Long, De-Liang; Mathieson, Jennifer S.; Poblet, Josep M.; Cronin, Leroy; |
| Any: 2018 Clau: Article |
| Revista: Journal Of The American Chemical Society |
| País: N/D |
| Llibres / Books |
| 2018 | 2019 | 2020 | 2021 | 2022 |
|---|
| Capítols de Llibre / Book chapters |
| 2018 | 2019 | 2020 | 2021 | 2022 |
|---|
| 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 |
| Títol: Internacionalización del modelo de formación de supervisores de doctorado de la URV |
| Autors: Joan J Carvajal; Mar Figueras Moreno; Ercilia García Álvarez; María del Mar Reguero; María José Rodríguez Cuesta; Mireia Valverde Aparicio |
| Any: 2018 Clau: Book Chapters |
| Altres Documents / Other documents |
| 2018 | 2019 | 2020 | 2021 | 2022 |
|---|
| Patents Sol.licitades / Patents |
| 2018 | 2019 | 2020 | 2021 | 2022 |
|---|
| Congressos / Conferences |
| 2018 | 2019 | 2020 | 2021 | 2022 |
|---|
| 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 |
| Autor/a: A. Rodríguez-Fortea, R. Morales-Martínes, L. Abella, J. M. Poblet |
| Títol: Computational Studies on Endohedral Actinidofullerenes |
| Congrés/acte: N/D |
| Congrés/acte: Poster |
| Any: 2018 |
| Autor/a: Josep M. Poblet |
| Títol: Applying Computational Modelling to Polyoxometalate Chemistry |
| Congrés/acte: N/D |
| Congrés/acte: Invited paper |
| Any: 2018 |
| Autor/a: M. E. García, J. J. Carvajal, M. Reguero, M. Valverde |
| Títol: Profesionalización de la supervisión doctoral: la experiencia formativa de la URV |
| Congrés/acte: N/D |
| Congrés/acte: Speaker |
| Any: 2018 |
| Autor/a: Maria Besora Bonet; Feliu Maseras Cuní |
| Títol: Competitive mechanisms in the reactivity of diazoacetamides mediated by coinage-metal catalysts. Oral presentation |
| Congrés/acte: N/D |
| Congrés/acte: Speaker |
| Any: 2018 |
| Autor/a: Maria Besora Bonet; Oier Lakuntza Irigoien; Feliu Maseras Cuní |
| Títol: What is there in the metal-ligand bond? A statistical analysis of DFT Bond Dissociation Energies. Poster presentation |
| Congrés/acte: N/D |
| Congrés/acte: Speaker |
| Any: 2018 |
| Autor/a: Maria Besora; Feliu Maseras |
| Títol: Mechanisms of Intramolecular Insertion in Copper Catalysed Carbene Transfers. Oral presentation |
| Congrés/acte: N/D |
| Congrés/acte: Speaker |
| Any: 2018 |
| Autor/a: Maria Besora; Feliu Maseras |
| Títol: What are Bond Dissociation Energies made out of? Oral presentation |
| Congrés/acte: N/D |
| Congrés/acte: Speaker |
| Any: 2018 |
| Autor/a: POBLET, JOSEP M |
| Títol: Computational Modelling of Polyoxometalates: From Redox Properties to Photocatalysis |
| Congrés/acte: N/D |
| Congrés/acte: Conference and other non published contributions |
| Any: 2018 |
| Autor/a: POBLET, JOSEP M |
| Títol: Electron Transfer Reactions Involving Polyoxometalates |
| Congrés/acte: N/D |
| Congrés/acte: Invited paper |
| Any: 2018 |
| Autor/a: REGUERO DE LA POZA, MARIA DEL MAR |
| Títol: Introducción a las buenas prácticas en supervisión doctoral |
| Congrés/acte: N/D |
| Congrés/acte: Speaker |
| Any: 2018 |
| Autor/a: REGUERO DE LA POZA, MARIA DEL MAR |
| Títol: Taller: Luz y química. |
| Congrés/acte: N/D |
| Congrés/acte: Speaker |
| Any: 2018 |
| Autor/a: SALOM-CATALA, A.; CARBO, J.,J.; RICART, J.M.; |
| Títol: Computational studies on phosphine-stabilized Rh nanoclusters: Structure and Reactivity |
| Congrés/acte: N/D |
| Congrés/acte: Speaker |
| Any: 2018 |
