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Journal of the American Chemical Society|December 27, 2017
Choreography of the Reductase and P450<sub>BM3</sub> Domains Toward Electron Transfer Is Instigated by the SubstrateKshatresh Dutta Dubey, Sason ShaikJournal of Chemical Theory and Computation|November 18, 2015
Cyclopropenyl Anions: Carbon Tunneling or Diradical Formation? A Contest between Jahn-Teller and HundSebastian KozuchPhysical Chemistry Chemical Physics : PCCP|June 16, 2015
On the tunneling instability of a hypercoordinated carbocationSebastian KozuchChemphyschem : a European Journal of Chemical Physics and Physical Chemistry|December 26, 2023
When, Where and Why Boron Prefers Boron to NitrogenSebastian KozuchAngewandte Chemie (International Ed. in English)|October 29, 2025
Resonant Dative BondsSebastian KozuchThe Journal of Physical Chemistry Letters|March 24, 2022
Critical Roles of Exchange and Superexchange Interactions in Dictating Electron Transfer and Reactivity in MetalloenzymesBinju Wang, Peng Wu, Sason ShaikJournal of Molecular Modeling|August 25, 2022
The roles of charge transfer and polarization in non-covalent interactions: a perspective from ab initio valence bond methodsYirong Mo, David Danovich, Sason ShaikJournal of the American Chemical Society|November 8, 2017
Electronic Effects on Room-Temperature, Gas-Phase C-H Bond Activations by Cluster Oxides and Metal Carbides: The Methane ChallengeHelmut Schwarz, Sason Shaik, Jilai LiThe Journal of Physical Chemistry. B|February 25, 2011
Multireference and multiconfiguration ab initio methods in heme-related systems: what have we learned so far?Hui Chen, Wenzhen Lai, Sason ShaikJournal of Computational Chemistry|June 22, 2006
Systematic QM/MM investigation of factors that affect the cytochrome P450-catalyzed hydrogen abstraction of camphorAhmet Altun, Sason Shaik, Walter ThielPageof 34