Resultats - De Graaf , Cornelis
De Graaf , Cornelis
| Tesis Doctorals Dirigides / Theses |
| 2022 | 2023 | 2024 | 2025 | 2026 |
|---|
| 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: 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 |
| Publicacions en Revista / Papers |
| 2022 | 2023 | 2024 | 2025 | 2026 |
|---|
| Títol: NOCI-F Electronic Couplings in Assemblies of Indolonaphthyridine Molecules: From Dimers to the Full Stack |
| Autors: Stan, I O; Straatsma, T P; Broer, R; de Graaf, C; Lopez, X |
| Any: 2026 Clau: Article |
| Revista: Journal of Chemical Theory and Computation |
| País: N/D |
| Títol: Size and Surface Effects in the Ultrafast Dynamics of Strongly Cooperative Spin-Crossover Nanoparticles |
| Autors: Haddock, TN; Delgado, T; Alías-Rodríguez, M; de de Graaf, C; Enachescu, C; van der Veen, RM |
| Any: 2025 Clau: Article |
| Revista: Small |
| País: N/D |
| Títol: Is Herbertsmithite far from an ideal antiferromagnet? Ab-initio answer including in-plane Dzyaloshinskii-Moriya interactions and coupling with extra-plane impurities |
| Autors: Heully-Alary, F; Ben Amor, N; Suaud, N; Messio, L; de Graaf, C; Guihéry, N |
| Any: 2025 Clau: Article |
| Revista: SCIPOST PHYSICS CORE |
| País: N/D |
| Títol: Reversible single crystal photochemistry and spin state switching in a metal-cyanide complex |
| Autors: Magott, M; Arczynski, M; Malec, L; Rams, M; Rouzières, M; Rogalev, A; Wilhelm, F; Oyarzabal, I; Lohmiller, T; Schnegg, A; de Graaf, C; Mathonière, C; Clérac, R; Pinkowicz, D |
| Any: 2025 Clau: Article |
| Revista: Nature Communications |
| País: N/D |
| Títol: The overlapping fragment approach for non-orthogonal configuration interaction with fragments |
| Autors: Sousa, C; Dong, X; Broer, R; Straatsma, TP; de Graaf, C |
| Any: 2025 Clau: Article |
| Revista: PHYSICAL CHEMISTRY CHEMICAL PHYSICS |
| País: N/D |
| Títol: Nonorthogonal Configuration Interaction for Singlet Fission: Beyond the Dimer |
| Autors: Sousa, C; López, X; Dong, X; Broer, R; Straatsma, TP; de Graaf, C |
| Any: 2025 Clau: Article |
| Revista: Journal of Physical Chemistry C |
| País: N/D |
| Títol: Exciton Delocalization and Triplet Diffusion in Singlet Fission Materials: A Many-Electron Tight-Binding and Non-Orthogonal CI Study |
| Autors: Sánchez-Mansilla, A; Stan, IO; Broer, R; de Graaf, C |
| Any: 2025 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; Galván, IF; Alavi, A... |
| 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: 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: Alías-Rodríguez, 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, D; Vogt, C; Wang, F; Masip-Sánchez, A; Graaf, C; Poblet, JM; Haviv, E; Neumann, R |
| Any: 2022 Clau: Article |
| Revista: Angewandte Chemie (International ed. Print) |
| 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: On the role of dynamic electron correlation in non-orthogonal configuration interaction with fragments |
| Autors: Sánchez-Mansilla, A; Sousa, C; Kathir, RK; Broer, R; Straatsma, TP; de Graaf, C |
| Any: 2022 Clau: Article |
| Revista: PHYSICAL CHEMISTRY CHEMICAL PHYSICS |
| 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 |
| Llibres / Books |
| 2022 | 2023 | 2024 | 2025 | 2026 |
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| Capítols de Llibre / Book chapters |
| 2022 | 2023 | 2024 | 2025 | 2026 |
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| 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 |
| 2022 | 2023 | 2024 | 2025 | 2026 |
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| Patents Sol.licitades / Patents |
| 2022 | 2023 | 2024 | 2025 | 2026 |
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| Congressos / Conferences |
| 2022 | 2023 | 2024 | 2025 | 2026 |
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