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C

Coen de Graaf

universitat rovira i virgili

44H指数
260论文数
7.8K被引数
收录论文 100
发表时间
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Fragment-Based Configuration Interaction: Toward a Unifying Description of Biexcitonic Processes in Molecular Aggregates片段基态组态相互作用：面向分子聚集体中双激子过程的统一描述
errJournal of Chemical Theory and Computation
IF5.5
err2026-04-21
err0
PREAI
errJohannes E. Adelsperger; Coen de Graaf; Merle I. S. Röhr
err分享
err收藏
Mixed Ni/Cu-Sandwich Dawson Polyoxotungstates: Electrochemistry and DFT Insights混合Ni/Cu-三明治型 Dawson 多氧钨酸盐：电化学与DFT见解
errElectrochimica Acta
IF5.6
err2025-11-23
err0
PREAI
errAnaïs Abrousse; Ionut-Octavian Stan; Neus Vilà; Anne-Lucie Teillout; Khaoula Merimi; Coen de Graaf; Pedro de Oliveira; Xavier López; Israël Martyr Mbomekallé
err分享
err收藏
Is Herbertsmithite far from an ideal antiferromagnet? Ab-initio answer including in-plane Dzyaloshinskii-Moriya interactions and coupling with extra-plane impurities赫伯特斯密斯石是否远离理想的反铁磁体？基于第一性原理的回答，包括面内Dzyaloshinskii-Moriya相互作用以及与出平面杂质的耦合
errSCIPOST PHYSICS CORE
IF3.1
err2025-10-01
err0
errOAAI
errHeully-Alary, Flaurent; Ben Amor, Nadia; Suaud, Nicolas; Messio, Laura; de Graaf, Coen; Guihery, Nathalie
err分享
err收藏
Reversible single crystal photochemistry and spin state switching in a metal-cyanide complex可逆单晶光化学和金属氰化物配合物中的自旋态切换
errNature Communications
IF15.7
err2025-09-29
err0
errOAAI
errMichał Magott; Mirosław Arczyński; Leszek Malec; Michał Rams; Mathieu Rouzières; Andrei Rogalev; Fabrice Wilhelm; Itziar Oyarzabal; Thomas Lohmiller; Alexander Schnegg; Coen de Graaf; Corine Mathonière; Rodolphe Clérac; Dawid Pinkowicz
err分享
err收藏
The overlapping fragment approach for non-orthogonal configuration interaction with fragments片段重叠的非正交配置相互作用片段方法
errPhys. Chem. Chem. Phys.
IF2.9
err2025-08-23
err0
PREAI
errC. Sousa; X. Dong; R. Broer; T. P. Straatsma; C. de Graaf
err分享
err收藏
Nonorthogonal Configuration Interaction for Singlet Fission: Beyond the Dimer
errJOURNAL OF PHYSICAL CHEMISTRY C
IF3.2
err2025-02-17
err0
PREAI
errSousa, C.; Lopez, X.; Dong, X.; Broer, R.; Straatsma, T. P.; de Graaf, C.
err分享
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Exciton Delocalization and Triplet Diffusion in Singlet Fission Materials: A Many-Electron Tight-Binding and Non-Orthogonal CI Study
errJOURNAL OF PHYSICAL CHEMISTRY C
IF3.2
err2025-01-29
err1
PREAI
errSanchez-Mansilla, Aitor; Stan, Ionut-Octavian; Broer, Ria; de Graaf, Coen
err分享
err收藏
Size and Surface Effects in the Ultrafast Dynamics of Strongly Cooperative Spin-Crossover Nanoparticles
errSMALL
IF12.1
err2024-11-10
err0
errOAAI
errHaddock, Tyler N.; Delgado, Teresa; Alias-Rodriguez, Marc; de de Graaf, Coen; Enachescu, Cristian; van der Veen, Renske M.
err分享
err收藏
Actinide-lanthanide single electron metal-metal bond formed in mixed-valence di-metallofullerenes
errNATURE COMMUNICATIONS
IF15.7
err2023-10-20
err11
errOAAI
errYan, 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
err分享
err收藏
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
errJOURNAL OF PHYSICAL CHEMISTRY C
IF3.2
err2023-08-10
err2
errOAAI
errLopez, Xavier; Straatsma, Tjerk P.; Sanchez-Mansilla, Aitor; de Graaf, Coen
err分享
err收藏
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational ChemistryOpenMolcas Web: 一种社区驱动的推进计算化学的方法
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-05-22
err127
errOAAI
errManni, 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
err分享
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Are U-U Bonds Inside Fullerenes Really Unwilling Bonds?
errJOURNAL OF THE AMERICAN CHEMICAL SOCIETY
IF15.6
err2023-03-06
err15
errOAAI
errMoreno-Vicente, Antonio; Rosello, Yannick; Chen, Ning; Echegoyen, Luis; Dunk, Paul W.; Rodriguez-Fortea, Antonio; de Graaf, Coen; Poblet, Josep M.
err分享
err收藏
Highly oxidized U(vi) within the smallest fullerene: gas-phase synthesis and computational study of boron-doped U@C27B
errINORGANIC CHEMISTRY FRONTIERS
IF6.4
err2023-01-01
err10
PREAI
errMoreno-Vicente, Antonio; Alias-Rodriguez, Marc; Dunk, Paul W.; de Graaf, Coen; Poblet, Josep M.; Rodriguez-Fortea, Antonio
err分享
err收藏
GronOR: Scalable and Accelerated Nonorthogonal Configuration Interaction for Molecular Fragment Wave Functions
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2022-05-31
err10
errOAAI
errStraatsma, T. P.; Broer, R.; Sanchez-Mansilla, A.; Sousa, C.; de Graaf, C.
err分享
err收藏
Quantum dynamics simulations of the thermal and light-induced high-spin to low-spin relaxation in Fe(bpy)3 and Fe(mtz)6
errFARADAY DISCUSSIONS
IF3.1
err2022-01-01
err5
errOAAI
errAlias-Rodriguez, Marc; Huix-Rotllant, Miquel; de Graaf, Coen
err分享
err收藏
Molecular Transition Metal Oxide Electrocatalysts for the Reversible Carbon Dioxide-Carbon Monoxide Transformation
errANGEWANDTE CHEMIE-INTERNATIONAL EDITION
IF16.9
err2021-12-20
err15
PREAI
errAzaiza-Dabbah, Dima; Vogt, Charlotte; Wang, Fei; Masip-Sanchez, Albert; Graaf, Coen; Poblet, Josep M.; Haviv, Eynat; Neumann, Ronny
err分享
err收藏
Ultrafast Intersystem Crossing in Xanthone from Wavepacket Dynamics
errJOURNAL OF THE AMERICAN CHEMICAL SOCIETY
IF15.6
err2021-12-14
err9
errOAAI
errAlias-Rodriguez, Marc; de Graaf, Coen; Huix-Rotllant, Miquel
err分享
err收藏
Insights from Adsorption and Electron Modification Studies of Polyoxometalates on Surfaces for Molecular Memory Applications
errACCOUNTS OF CHEMICAL RESEARCH
IF17.7
err2021-08-24
err30
PREAI
errMoors, Marco; Warneke, Jonas; Lopez, Xavier; de Graaf, Coen; Abel, Bernd; Monakhov, Kirill Yu
err分享
err收藏
Characterization of a strong covalent Th3+-Th3+ bond inside an Ih(7)-C80 fullerene cage
errNATURE COMMUNICATIONS
IF15.7
err2021-04-22
err35
errOAAI
errZhuang, 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
err分享
err收藏
Density functional theory study of single-molecule ferroelectricity in Preyssler-type polyoxometalates
errAPL MATERIALS
IF4.5
err2021-02-05
err5
errOAAI
errWang, Fei; Lang, Zhongling; Yan, Likai; Stroppa, Alessandro; Poblet, Josep M.; de Graaf, Coen
err分享
err收藏

研究方向

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合作学者
合作期刊
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Donald G. Truhlar
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F
Frank Neese
H 指数: 141 · 论文数: 980
R
Rainer Waser
H 指数: 113 · 论文数: 1.1K
G
Gianfranco Pacchioni
H 指数: 105 · 论文数: 838
高嵩 封面图
高嵩 (Song Gao)
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