Resultats - De Graaf , Cornelis
De Graaf , Cornelis
| Tesis Doctorals Dirigides / Theses |
| 2019 | 2020 | 2021 | 2022 | 2023 |
|---|
| Títol: Computational Analysis of the Catalytic and Ferroelectric Properties of Polyoxometalates |
| Autor: Wang, Fei |
| Director: Arenas Prat, Meritxell; Joven Maried, Jorge; Solà Alberich, Rosa Maria; Poblet Rius, Josep Maria; De Graaf, Cornelis |
| Universitat: N/D |
| Any: 2022 |
| País: N/D |
| Títol: You cannot be serious! Crisis climática, autorización de proyectos carbono-intensivos y su control judicial |
| Autor: Medici, Gastón Alejandro |
| Director: Borràs Pentinat, Susana; De Graaf, Cornelis; Poblet Rius, Josep Maria; Jaria Manzano, Jordi |
| Universitat: N/D |
| Any: 2021 |
| País: N/D |
| Títol: 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: Beyond the static description of the electronic structure:Excited state dynamics in transition metal complexes and organic compounds. |
| Autor: Alías Rodríguez, Marc |
| Director: Reguero De La Poza, Maria Del Mar; De Graaf, Cornelis |
| Universitat: N/D |
| Any: 2021 |
| País: N/D |
| Títol: Theoretical study of the excited state lifetime by ligand modifications and the vibrational anharmonicity for Fe(II) and Ru(II) complexes |
| Autor: Wu, Jianfang |
| Director: De Graaf, Cornelis |
| Universitat: N/D |
| Any: 2020 |
| País: N/D |
| Publicacions en Revista / Papers |
| 2019 | 2020 | 2021 | 2022 | 2023 |
|---|
| Títol: The OpenMolcas <i>Web</i>: A Community-Driven Approach to Advancing Computational Chemistry |
| Autors: Li Manni, Giovanni; FdezGalván, Ignacio; Alavi, Ali; Aleotti, Flavia; Aquilante, Francesco; Autschbach, Jochen; Avagliano, Davide; Baiardi, Alberto; Bao, Jie J.; Battaglia, Stefano; Birnoschi, Letitia; Blanco-González, Alejandro; Bokarev, Sergey I.; Broer, Ria; Cacciari, Roberto; Calio, Paul B.; Carlson, Rebecca K.; Carvalho Couto, Rafael; Cerdán, Luis; Chibotaru, Liviu F.; Chilton, Nicholas F.; Church, Jonathan Richard; Conti, Irene; Coriani, Sonia; Cuéllar-Zuquin, Juliana; Daoud, Razan E.; Dattani, Nike; Decleva, Piero; de Graaf, Coen; Delcey, Mickaël G.; De Vico, Luca; Dobrautz, Werner; Dong, Sijia S.; Feng, Rulin; Ferré, Nicolas; Filatov(Gulak), Michael; Gagliardi, Laura; Garavelli, Marco; González, Leticia; Guan, Yafu; Guo, Meiyuan; Hennefarth, Matthew R.; Hermes, Matthew R.; Hoyer, Chad E.; Huix-Rotllant, Miquel; Jaiswal, Vishal Kumar; Kaiser, Andy; Kaliakin, Danil S.; Khamesian, Marjan; King, Daniel S.; Kochetov, Vladislav; Kro?nicki, Marek; Kumaar, Arpit Arun; Larsson, Ernst D.; Lehtola, Susi; Lepetit, Marie-Bernadette; Lischka, Hans; López Ríos, Pablo; Lundberg, Marcus; Ma, Dongxia; Mai, Sebastian; Marquetand, Philipp; Merritt, Isabella CD.; Montorsi, Francesco; Mörchen, Maximilian; Nenov, Artur; Nguyen, Vu Ha Anh; Nishimoto, Yoshio; Oakley, Meagan S.; Olivucci, Massimo; Oppel, Markus; Padula, Daniele; Pandharkar, Riddhish; Phung, Quan Manh; Plasser, Felix; Raggi, Gerardo; Rebolini, Elisa; Reiher, Markus; Rivalta, Ivan; Roca-Sanjuán, Daniel; Romig, Thies; Safari, Arta Anushirwan; Sánchez-Mansilla, Aitor; Sand, Andrew M.; Schapiro, Igor; Scott, Thais R.; Segarra-Martí, Javier; Segatta, Francesco; Sergentu, Dumitru-Claudiu; Sharma, Prachi; Shepard, Ron; Shu, Yinan; Staab, Jakob K.; Straatsma, Tjerk P.; Sørensen, Lasse Kragh; Tenorio, Bruno Nunes Cabral; Truhlar, Donald G.; Ungur, Liviu; Vacher, Morgane; Veryazov, Valera; Voß, Torben Arne; Weser, Oskar; Wu, Dihua; Yang, Xuchun; Yarkony, David; Zhou, Chen; Zobel, JPatrick; Lindh, Roland |
| Any: 2023 Clau: Article |
| Revista: Journal Of Chemical Theory And Computation |
| País: N/D |
| Títol: Non-orthogonal Configuration Interaction Study on the Effect of Thermal Distortions on the Singlet Fission Process in Photoexcited Pure and B,N-Doped Pentacene Crystals |
| Autors: López, X; Straatsma, TP; Sánchez-Mansilla, A; de Graaf, C |
| Any: 2023 Clau: Article |
| Revista: Journal Of Physical Chemistry c |
| País: N/D |
| Títol: Comparison of Computational Strategies for the Calculation of the Electronic Coupling in Intermolecular Energy and Electron Transport Processes |
| Autors: López, X; Sánchez-Mansilla, A; Sousa, C; Straatsma, TP; Broer, R; de Graaf, C |
| Any: 2023 Clau: Article |
| Revista: Journal Of Physical Chemistry a |
| País: N/D |
| Títol: The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry |
| Autors: Manni, GL; Galvan, IF; Alavi, A; Aleotti, F; Aquilante, F; Autschbach, J; Avagliano, D; Baiardi, A; Bao, JJ; Battaglia, S; Birnoschi, L; Blanco-González, A; Bokarev, SI; Broer, R; Cacciari, R; Calio, PB; Carlson, RK; Couto, RC; Cerdán, L; Chibotaru, LF; Chilton, NF; Church, JR; Conti, I; Coriani, S; Cuéllar-Zuquin, J; Daoud, RE; Dattani, N; Decleva, P; de Graaf, C; Delcey, MG; De Vico, L; Dobrautz, W; Dong, SJS; Feng, RL; Ferré, N; Filatov, M; Gagliardi, L; Garavelli, M; González, L; Guan, YF; Guo, MY; Hennefarth, MR; Hermes, MR; Hoyer, CE; Huix-Rotllant, M; Jaiswal, VK; Kaiser, A; Kaliakin, DS; Khamesian, M; King, DS; Kochetov, V; Krosnicki, M; Kumaar, AA; Larsson, ED; Lehtola, S; Lepetit, MB; Lischka, H; Ríos, PL; Lundberg, M; Ma, DX; Mai, S; Marquetand, P; Merritt, ICD; Montorsi, F; Mörchen, M; Nenov, A; Nguyen, VHA; Nishimoto, Y; Oakley, MS; Olivucci, M; Oppel, M; Padula, D; Pandharkar, R; Phung, QM; Plasser, F; Raggi, G; Rebolini, E; Reiher, M; Rivalta, I; Roca-Sanjuán, D; Romig, T; Safari, AA; Sánchez-Mansilla, A; Sand, AM; Schapiro, I; Scott, TR; Segarra-Martí, J; Segatta, F; Sergentu, DC; Sharma, P; Shepard, R; Shu, YN; Staab, JK; Straatsma, TP; Sorensen, LK; Tenorio, BNC; Truhlar, DG; Ungur, L; Vacher, M; Veryazov, V; Voss, TA; Weser, O; Wu, DH; Yang, XC; Yarkony, D; Zhou, C; Zobel, JP; Lindh, R |
| Any: 2023 Clau: Article |
| Revista: Journal Of Chemical Theory And Computation |
| País: N/D |
| Títol: Highly oxidized U(vi) within the smallest fullerene: gas-phase synthesis and computational study of boron-doped U@C27B |
| Autors: Moreno-Vicente A; Alías-Rodríguez M; Dunk PW; de Graaf C; Poblet JM; Rodríguez-Fortea A |
| Any: 2023 Clau: Article |
| Revista: Inorganic Chemistry Frontiers |
| País: N/D |
| Títol: Are U-U Bonds Inside Fullerenes Really Unwilling Bonds? |
| Autors: Moreno-Vicente, A; Roselló, Y; Chen, N; Echegoyen, L; Dunk, PW; Rodríguez-Fortea, A; de Graaf, C; Poblet, JM |
| Any: 2023 Clau: Article |
| Revista: Journal Of The American Chemical Society |
| País: N/D |
| Títol: Are U¿U Bonds Inside Fullerenes Really Unwilling Bonds? |
| Autors: Moreno-Vicente, Antonio; Roselló, Yannick; Chen, Ning; Echegoyen, Luis; Dunk, Paul W.; Rodríguez-Fortea, Antonio; de Graaf, Coen; Poblet, Josep M. |
| Any: 2023 Clau: Article |
| Revista: Journal Of The American Chemical Society |
| País: N/D |
| Títol: A Nonorthogonal Configuration Interaction Approach to Singlet Fission in Perylenediimide Compounds |
| Autors: Sousa, C; Sánchez-Mansilla, A; Broer, R; Straatsma, TP; de Graaf, C |
| Any: 2023 Clau: Article |
| Revista: Journal Of Physical Chemistry a |
| País: N/D |
| Títol: Actinide-lanthanide single electron metal-metal bond formed in mixed-valence di-metallofullerenes |
| Autors: Yan, YJ; Abella, L; Sun, R; Fang, YH; Roselló, Y; Shen, Y; Jin, MH; Rodríguez-Fortea, A; de Graaf, C; Meng, QY; Yao, YR; Echegoyen, L; Wang, BW; Gao, S; Poblet, JM; Chen, N |
| Any: 2023 Clau: Article |
| Revista: Nature Communications |
| País: N/D |
| Títol: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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 |
| Llibres / Books |
| 2019 | 2020 | 2021 | 2022 | 2023 |
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| Capítols de Llibre / Book chapters |
| 2019 | 2020 | 2021 | 2022 | 2023 |
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| Altres Documents / Other documents |
| 2019 | 2020 | 2021 | 2022 | 2023 |
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| Patents Sol.licitades / Patents |
| 2019 | 2020 | 2021 | 2022 | 2023 |
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| Congressos / Conferences |
| 2019 | 2020 | 2021 | 2022 | 2023 |
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