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The last 5 uploaded publications
Local Energy Decomposition Analysis of London Dispersion Effects: From Simple Model Dimers to Complex Biomolecular Assemblies
Giovanni Bistoni, Ahmet Altun, Zikuan Wang, Frank Neese (2024). Local Energy Decomposition Analysis of London Dispersion Effects: From Simple Model Dimers to Complex Biomolecular Assemblies. Accounts of Chemical Research, 57(9), pp. 1411-1420, DOI: 10.1021/acs.accounts.4c00085.
Article286 days ago3-Center-3-Electron σ-Adduct Enables Silyl Radical Transfer below the Minimum Barrier for Silyl Radical Formation
Zihang Qiu, Paolo Cleto Bruzzese, Zikuan Wang, Hao Deng, Markus Leutzsch, Christophe Farès, Sonia Chabbra, Frank Neese, Alexander Schnegg, Constanze N. Neumann (2025). 3-Center-3-Electron σ-Adduct Enables Silyl Radical Transfer below the Minimum Barrier for Silyl Radical Formation. Journal of the American Chemical Society, DOI: 10.1021/jacs.4c18445.
Article286 days agoDevelopment of NOTCH, an all-electron, beyond-NDDO semiempirical method: Application to diatomic molecules
Zikuan Wang, Frank Neese (2023). Development of NOTCH, an all-electron, beyond-NDDO semiempirical method: Application to diatomic molecules. The Journal of Chemical Physics, 158(18), DOI: 10.1063/5.0141686.
Article286 days ago3-center-3-electron σ-Adduct Enables Silyl Radical Transfer Below the Minimum Barrier for Silyl Radical Formation
Zihang Qiu, Paolo Cleto Bruzzese, Zikuan Wang, Hao Deng, Markus Leutzsch, Christophe Farès, Sonia Chabbra, Frank Neese, Alexander Schnegg, Constanze N. Neumann (2024). 3-center-3-electron σ-Adduct Enables Silyl Radical Transfer Below the Minimum Barrier for Silyl Radical Formation. , DOI: 10.26434/chemrxiv-2024-dpqvv-v2.
Preprint286 days agoNovel perturbative and variational methods for stronger correlations: general discussion
Vibin Abraham, Kemal Atalar, Kenneth O. Berard, George H. Booth, Hugh G. A. Burton, Garnet Kin‐Lic Chan, Francesco A. Evangelista, Maria-Andreea Filip, Emmanuel Giner, Alexander Gunasekera, Peter J. Knowles, Marie-Bernadette Lepetit, Ke Liao, Pierre‐François Loos, E. A. Magnusson, Nicholas J. Mayhall, Carlos Mejuto-Zaera, Frank Neese, Verena A. Neufeld, Pinkie Ntola, Felix Plasser, Visagan Ravindran, Christian Schilling, Gustavo E. Scuseria, James Shee, Benjamin X. Shi, David P. Tew, Alex J. W. Thom, Zikuan Wang, Dominika Zgid (2024). Novel perturbative and variational methods for stronger correlations: general discussion. Faraday Discussions, DOI: 10.1039/d4fd90041c.
Article286 days ago