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DFT calculations

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5 results in Keywords: DFT calculations

Alkene Isomerization Catalyzed by a Mn(I) Bisphosphine Borohydride Complex

Ines Blaha, Stefan Weber, Robin Dülger, Luis Veiros, Karl Kirchner

Version 2 posted 27 June 2024

371

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Organic Chemistry

Enhancing the nucleophilicity of benzylic boronates enables the divergent formation of C−C and C−X bonds

Liuzhou Gao, Xinyi Liang, Linke He, Guoao Li, Shengda Chen, Jia Cao, Jing Ma, Guoqiang Wang, Shuhua Li

Version 1 posted 13 April 2023

491

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Organic Chemistry

Nonaromatic benzocorroles

Łukasz Kielesiński, Francesco Summa, Jeanet Conradie, Hilah Honig, Ariel Friedman, Gugliemo Monaco, Lior Elbaz, Abhik Ghosh, Daniel Gryko

Version 1 posted 10 March 2023

262

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Investigation of the structure of atomically dispersed NiNx sites in Ni, N-doped carbon electrocatalysts by 61Ni Mössbauer Spectroscopy and Simulations

David M. Koshy, Md Delowar Hossain, Ryo MASUDA, Yoshitaka Yoda, Leland B. Gee, Kabir Abiose, Huaxin Gong, Ryan C. Davis, Makoto Seto, Alessandro Gallo, Christopher Hahn, Michal Bajdich, Zhenan Bao, Thomas Jaramillo

Version 1 posted 25 April 2022

672

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Hydroboration of Terminal Alkynes Catalyzed by a Mn(I) Alkyl PCP Pincer Complex following Two Diverging Pathways

Karl Kirchner, Daniel Zobernig, Berthold Stoeger, Luis Veiros

Version 1 posted 26 June 2024

240

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