Coen de Graaf (C de Graaf)

ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2017-2023
Publications (10 Years): 26

Top Venues

The journal of physical chemistry. A

Journal of the American Chemical Society

Journal of chemical theory and computation

Chemistry (Weinheim an der Bergstrasse, Germany)

University of Groningen

University of Groningen (PHD)

This page only lists publications with an associated author ORCID identifier.

Affiliation History

University of Groningen Nov 01 2011

Netherlands

Honorary professor :: Zernike Institute of Advanced Materials

Institució Catalana de Recerca i Estudis Avançats Jan 01 2006

Spain

Research Professor

Universitat Rovira i Virgili Nov 15 2001 - Dec 31 2005

Spain

Post-Doc (Ramón y Cajal fellow)

Universitat Rovira i Virgili Oct 01 2000 - Nov 14 2001

Spain

Post-Doc

University of Barcelona Jul 01 1998 - Sep 30 2000

Spain

Post-Doc (Marie Curie Training grant) :: Dept. Physical Chemistry

Education History

University of Groningen - Feb 13 1998

Netherlands

PHD :: Dept. Chemical Physics

Publications

Giovanni Li Manni, Ignacio Fdez Galván, Ali Alavi, Flavia Aleotti, Francesco Aquilante, Jochen Autschbach, Davide Avagliano, Alberto Baiardi, Jie J Bao, Stefano Battaglia, Letitia Birnoschi, Alejandro Blanco-González, Sergey I Bokarev, Ria Broer, Roberto Cacciari, Paul B Calio, Rebecca K Carlson, Rafael C Couto, Luis Cerdán, Liviu F Chibotaru, Nicholas F Chilton, Jonathan Richard Church, Irene Conti, Sonia Coriani, Juliana Cuéllar-Zuquin, Razan E Daoud, Nike Dattani, Piero Decleva, Coen de Graaf, Mickaël G Delcey, Luca De Vico, Werner Dobrautz, Sijia S Dong, Rulin Feng, Nicolas Ferré, Michael Filatov Gulak, Soumen Ghosh, Marco Garavelli, Leticia González, Yafu Guan, Meiyuan Guo, Matthew R Hennefarth, Matthew R Hermes, Chad E Hoyer, Miquel Huix-Rotllant, Vishal Kumar Jaiswal, Andy Kaiser, Danil S Kaliakin, Marjan Khamesian, Daniel S King, Vladislav Kochetov, Marek Krośnicki, Arpit Arun Kumaar, Ernst Dennis Larsson, Susi Lehtola, Marie-Bernadette Lepetit, Hans Lischka, Pablo López Ríos, Marcus Lundberg, Dongxia Ma, Sebastian Mai, Philipp Marquetand, Isabella C D Merritt, Francesco Montorsi, Maximilian Mörchen, Artur Nenov, Vu Ha Anh Nguyen, Yoshio Nishimoto, Meagan S Oakley, Massimo Olivucci, Markus Oppel, Daniele Padula, Riddhish Pandharkar, Quan Manh Phung, Felix Plasser, Gerardo Raggi, Elisa Rebolini, Markus Reiher, Ivan Rivalta, Daniel Roca-Sanjuán, Thies Romig, Arta Anushirwan Safari, Aitor Sánchez-Mansilla, Andrew M Sand, Igor Schapiro, Thais R Scott, Javier Segarra-Marti, Francesco Segatta, Dumitru-Claudiu Sergentu, Prachi Sharma, Ron Shepard, Yinan Shu, Jakob K Staab, Tjerk P Straatsma, Lasse Kragh Sørensen, Bruno Nunes Cabral Tenorio, Donald G Truhlar, Liviu Ungur, Morgane Vacher, Valera Veryazov, Torben Arne Voß, Oskar Weser, Dihua Wu, Xuchun Yang, David R Yarkony, Chen Zhou, J Patrick Zobel, Roland Lindh
The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry. Journal of chemical theory and computation (2023)
Yingjing Yan, Laura Abella, Rong Sun, Yu-Hui Fang, Yannick Roselló, Yi Shen, Meihe Jin, Antonio Rodriguez-Fortea, Coen de Graaf, Qingyu Meng, Yang-Rong Yao, Luis Echegoyen, Bing-Wu Wang, Song Gao, Josep-Maria Poblet, Ning Chen
Actinide-lanthanide single electron metal-metal bond formed in mixed-valence di-metallofullerenes. Nature communications 14 (1) (2023)
Antonio Moreno-Vicente, Yannick Roselló, Ning Chen, Luis A Echegoyen, Paul W Dunk, Antonio Rodriguez-Fortea, Coen de Graaf, Josep-Maria Poblet
Are U-U Bonds Inside Fullerenes Really Unwilling Bonds? Journal of the American Chemical Society (2023)
Xavier López, Tjerk P Straatsma, Aitor Sánchez-Mansilla, Coen de Graaf
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. The journal of physical chemistry. C, Nanomaterials and interfaces 127 (33) (2023)
Carmen Sousa, Aitor Sánchez-Mansilla, Ria Broer, T P Straatsma, Coen de Graaf
A Nonorthogonal Configuration Interaction Approach to Singlet Fission in Perylenediimide Compounds. The journal of physical chemistry. A (2023)
Xavier López, Aitor Sánchez-Mansilla, Carmen Sousa, Tjerk P Straatsma, Ria Broer, Coen de Graaf
Comparison of Computational Strategies for the Calculation of the Electronic Coupling in Intermolecular Energy and Electron Transport Processes. The journal of physical chemistry. A (2023)
Marc Alías-Rodríguez, Miquel Huix-Rotllant, Coen de Graaf
Quantum dynamics simulations of the thermal and light-induced high-spin to low-spin relaxation in Fe(bpy) 3 and Fe(mtz) 6 . Faraday discussions 237 (0) (2022)
A Sánchez-Mansilla, C Sousa, R K Kathir, R Broer, T P Straatsma, Coen de Graaf
On the role of dynamic electron correlation in non-orthogonal configuration interaction with fragments. Physical chemistry chemical physics : PCCP 24 (19) (2022)
T P Straatsma, Ria Broer, A Sánchez-Mansilla, Carmen Sousa, Coen de Graaf
GronOR: Scalable and Accelerated Nonorthogonal Configuration Interaction for Molecular Fragment Wave Functions. Journal of chemical theory and computation 18 (6) (2022)
Marco Moors, Jonas Warneke, Xavier López, Coen de Graaf, Bernd Abel, Kirill Yu Monakhov
Insights from Adsorption and Electron Modification Studies of Polyoxometalates on Surfaces for Molecular Memory Applications. Accounts of chemical research 54 (17) (2021)
Marc Alías-Rodríguez, Coen de Graaf, Miquel Huix-Rotllant
Ultrafast Intersystem Crossing in Xanthone from Wavepacket Dynamics. Journal of the American Chemical Society 143 (51) (2021)
Jiaxin Zhuang, Roser Morales-Martínez, Jiang-Wei Zhang, Yaofeng Wang, Yang-Rong Yao, Cuiying Pei, Antonio Rodriguez-Fortea, Shu-Ao Wang, Luis Echegoyen, Coen de Graaf, Josep M Poblet, Ning Chen
Characterization of a strong covalent Th3+-Th3+ bond inside an Ih(7)-C80 fullerene cage. Nature communications 12 (1) (2021)
Xiaomeng Li, Yannick Roselló, Yang-Rong Yao, Jiaxin Zhuang, Xingxing Zhang, Antonio Rodriguez-Fortea, Coen de Graaf, Luis A Echegoyen, Josep-Maria Poblet, Ning Chen
U2N@I h(7)-C80: fullerene cage encapsulating an unsymmetrical U(iv)[double bond, length as m-dash]N[double bond, length as m-dash]U(v) cluster. Chemical science 12 (1) (2020)
R K Kathir, Coen de Graaf, Ria Broer, Remco W A Havenith
Reduced Common Molecular Orbital Basis for Nonorthogonal Configuration Interaction. Journal of chemical theory and computation 16 (5) (2020)
Xinghui Qi, Sébastien Pillet, Coen de Graaf, Michał Magott, El-Eulmi Bendeif, Philippe Guionneau, Mathieu Rouzières, Valérie Marvaud, Olaf Stefańczyk, Dawid Pinkowicz, Corine Mathonière
Photoinduced Mo-CN Bond Breakage in Octacyanomolybdate Leading to Spin Triplet Trapping. Angewandte Chemie (International ed. in English) 59 (8) (2020)
T P Straatsma, Ria Broer, Shirin Faraji, Remco W A Havenith, L E Aguilar Suarez, R K Kathir, Meilani Wibowo, Coen de Graaf
GronOR: Massively parallel and GPU-accelerated non-orthogonal configuration interaction for large molecular systems. The Journal of chemical physics 152 (6) (2020)
Mariano Spivak, Xavier López, Coen de Graaf
Trends in the Bond Multiplicity of Cr2, Cr3, and Cr2M (M = Zn, Ni, Fe, Mn) Complexes Extracted from Multiconfigurational Wave Functions. The journal of physical chemistry. A 123 (8) (2019)
Albert Solé-Daura, Almudena Notario-Estévez, Jorge J Carbó, Josep-Maria Poblet, Coen de Graaf, Kirill Yu Monakhov, Xavier López
How Does the Redox State of Polyoxovanadates Influence the Collective Behavior in Solution? A Case Study with [I@V18O42] q- ( q = 3, 5, 7, 11, and 13). Inorganic chemistry 58 (6) (2019)
M Spivak, V Arcisauskaite, Xavier López, J E McGrady, Coen de Graaf
A multiconfigurational approach to the electronic structure of trichromium extended metal atom chains. Dalton transactions (Cambridge, England : 2003) 46 (19) (2018)
Carmen Sousa, Marc Alías, Alex Domingo, Coen de Graaf
Deactivation of Excited States in Transition-Metal Complexes: Insight from Computational Chemistry. Chemistry (Weinheim an der Bergstrasse, Germany) 25 (5) (2018)
Almudena Notario-Estévez, Piotr Kozłowski, Oliver Linnenberg, Coen de Graaf, Xavier López, Kirill Yu Monakhov
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. Physical chemistry chemical physics : PCCP 20 (26) (2018)
Oliver Linnenberg, Marco Moors, Almudena Notario-Estévez, Xavier López, Coen de Graaf, Sophia Peter, Christoph Baeumer, Rainer Waser, Kirill Yu Monakhov
Addressing Multiple Resistive States of Polyoxovanadates: Conductivity as a Function of Individual Molecular Redox States. Journal of the American Chemical Society 140 (48) (2018)
Xingxing Zhang, Yaofeng Wang, Roser Morales-Martínez, Jun Zhong, Coen de Graaf, Antonio Rodriguez-Fortea, Josep-Maria Poblet, Luis A Echegoyen, Lai Feng, Ning Chen
U2@ I h(7)-C80: Crystallographic Characterization of a Long-Sought Dimetallic Actinide Endohedral Fullerene. Journal of the American Chemical Society 140 (11) (2018)
Gerard Alcover-Fortuny, Jianfang Wu, Rosa Caballol, Coen de Graaf
Quantum Chemical Study of the Interligand Electron Transfer in Ru Polypyridyl Complexes. The journal of physical chemistry. A 122 (4) (2018)
Carmen Sousa, Alex Domingo, Coen de Graaf
Effect of Second-Order Spin-Orbit Coupling on the Interaction between Spin States in Spin-Crossover Systems. Chemistry (Weinheim an der Bergstrasse, Germany) 24 (20) (2017)
Carmen Sousa, Coen de Graaf, Andrii Rudavskyi, Ria Broer
Theoretical Study of the Light-Induced Spin Crossover Mechanism in [Fe(mtz)6]2+ and [Fe(phen)3]2. The journal of physical chemistry. A 121 (51) (2017)

Coen de Graaf.css-eqlu8i{font-size:small;padding-left:4px;} (C de Graaf)

Publication Activity (10 Years)

Top Topics

Top Venues

Coen de Graaf (C de Graaf)