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The role of the long‐range exchange corrections in the description of electron delocalization in aromatic species
Szczepanik, Dariusz W., Solà, Miquel, Andrzejak, Marcin, Pawełek, Barbara, Dominikowska, Justyna, Kukułka, Mercedes, Dyduch, Karol, Krygowski, Tadeusz M., Szatylowicz, Halina
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Published in Journal of computational chemistry (05.07.2017)
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High-efficiency electrochemical nitrate reduction to ammonia via boron-doped hydroxyl oxide cobalt induced electron delocalization
Guo, Jing, Wang, Qi, Chen, Chunxia, Zhang, Chunfa, Xu, Yinghua, Zhang, Yushuo, Hong, Yan, Kan, Ziwang, Wu, Yingjie, Sun, Tantan, Liu, Song
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Published in Journal of colloid and interface science (15.12.2024)
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New electron delocalization tools to describe the aromaticity in porphyrinoidsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp07581b
Casademont-Reig, Irene, Woller, Tatiana, Contreras-García, Julia, Alonso, Mercedes, Torrent-Sucarrat, Miquel, Matito, Eduard
Year of Publication 24.01.2018
Year of Publication 24.01.2018
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Theoretical Studies of Steric Effects on Intraligand Electron Delocalization: Implications for the Temporal Evolution of MLCT Excited States
Damrauer, Niels H, Weldon, Brandon T, McCusker, James K
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (07.05.1998)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (07.05.1998)
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Privileged metal cluster complexes
Lin, Shiquan, Li, Dan, Zhang, Dandan, Geng, Lijun, Jia, Yuhan, Wang, Weizhe, Cheng, Longjiu, Khanna, Shiv N, Luo, Zhixun
Published in Chemical science (Cambridge) (25.06.2025)
Published in Chemical science (Cambridge) (25.06.2025)
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Tunable Molecular Electrodes for Bistable Polarization Screening
Spasojevic, Irena, Santiso, José, Caicedo, José Manuel, Catalan, Gustau, Domingo, Neus
Published in Small (Weinheim an der Bergstrasse, Germany) (01.07.2023)
Published in Small (Weinheim an der Bergstrasse, Germany) (01.07.2023)
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How Much Electron Donation Is There In Transition Metal Complexes? A Computational Study
Obeng, Augustine, Autschbach, Jochen
Published in Journal of chemical theory and computation (25.06.2024)
Published in Journal of chemical theory and computation (25.06.2024)
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Interacting Emission Species among Donor and Acceptor Moieties in a Donor-Grafted Polymer Host/TADF-Guest System and Their Effects on Photoluminescence and Electroluminescence
Mao, Yi-Hen, Hung, Miao-Ken, Chung, Shang-Ting, Sharma, Sunil, Tsai, Kuen-Wei, Chen, Show-An
Published in ACS applied materials & interfaces (06.11.2024)
Published in ACS applied materials & interfaces (06.11.2024)
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Dielectric and optical properties of porous graphenes with uniform pore structures
Wang, Xian, Ma, Xingtao, Zhang, Li, Jiang, Gang, Yang, Mingli
Published in Journal of molecular modeling (01.09.2019)
Published in Journal of molecular modeling (01.09.2019)
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Is the Metallic Phosphorus Carbide (β0‑PC) Monolayer Stable? An Answer from a Theoretical Perspective
Rajbanshi, Biplab, Sarkar, Pranab
Published in The journal of physical chemistry letters (16.02.2017)
Published in The journal of physical chemistry letters (16.02.2017)
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Spatially asymmetric catalyst design with electron-rich Cu sites to facilitate full-spectrum photo-Fenton-like catalysis
Zhang, Wei, Wang, Lan, Wang, Fu, Xing, Mingyang, Wang, Chuanyi, Zhao, Jincai
Published in Chem catalysis (19.06.2025)
Published in Chem catalysis (19.06.2025)
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