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Resultats - De Graaf , Cornelis


De Graaf , Cornelis

Tesis Doctorals Dirigides / Theses 
2020 2021 2022 2023 2024
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
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: 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: 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: 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: 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: 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: 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: 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 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: 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: 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: 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, 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: 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: 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: 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: 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: 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: 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: 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, 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: 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: 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, 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
Llibres / Books 
2020 2021 2022 2023 2024
Capítols de Llibre / Book chapters 
2020 2021 2022 2023 2024
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
Congressos / Conferences 
2020 2021 2022 2023 2024