A practical valence bond method: A configuration interaction method approach with perturbation theoretic facility. - Lingchun Song; Wei Wu 030; Qianer Zhang; Sason Shaik (J. Comput. Chem., 2004)

Systematic QM/MM investigation of factors that affect the cytochrome P450-catalyzed hydrogen abstraction of camphor. - Ahmet Altun; Sason Shaik; Walter Thiel (J. Comput. Chem., 2006)

Foreword. - Gernot Frenking; Sason Shaik (J. Comput. Chem., 2007)

A survey of recent developments in ab initio valence bond theory. - Philippe C. Hiberty; Sason Shaik (J. Comput. Chem., 2007)

The Lewis legacy: The chemical bond - A territory and heartland of chemistry. - Sason Shaik (J. Comput. Chem., 2007)

A valence bond study of the dioxygen molecule. - Peifeng Su; Lingchun Song; Wei Wu 030; Philippe C. Hiberty; Sason Shaik (J. Comput. Chem., 2007)

Automatic analysis of computed catalytic cycles. - Andreas Uhe; Sebastian Kozuch; Sason Shaik (J. Comput. Chem., 2011)

An efficient algorithm for complete active space valence bond self-consistent field calculation. - Jinshuai Song; Zhenhua Chen; Sason Shaik; Wei Wu 030 (J. Comput. Chem., 2013)

The origins of the directionality of noncovalent intermolecular interactions. - Changwei Wang 004; Liangyu Guan; David Danovich; Sason Shaik; Yirong Mo (J. Comput. Chem., 2016)

Hydrogen- and Halogen-Bonds between Ions of like Charges: Are They Anti-Electrostatic in Nature? - Changwei Wang 004; Yuzhuang Fu; Lina Zhang; David Danovich; Sason Shaik; Yirong Mo (J. Comput. Chem., 2018)

Attraction between electrophilic caps: A counterintuitive case of noncovalent interactions. - Changwei Wang 004; David Danovich; Sason Shaik; Wei Wu 030; Yirong Mo (J. Comput. Chem., 2019)

TITAN: A Code for Modeling and Generating Electric Fields - Features and Applications to Enzymatic Reactivity. - Thijs Stuyver; Jing Huang; Dibyendu Mallick; David Danovich; Sason Shaik (J. Comput. Chem., 2020)

Local Electric Fields Dictate Function: The Different Product Selectivities Observed for Fatty Acid Oxidation by Two Deceptively Very Similar P450-Peroxygenases OleT and BSβ. - Shalini Yadav; Sason Shaik; Shakir Ali Siddiqui; Surajit Kalita; Kshatresh Dutta Dubey (J. Chem. Inf. Model., 2022)