| 1 |
Promotion Energy Analysis Predicts Reaction Modes: Nucleophilic and Electrophilic Aromatic Substitution Reactions
Stuyver T, Shaik S
Journal of the American Chemical Society, 143(11), 4367, 2021 |
| 2 |
Conformational Motion of Ferredoxin Enables Efficient Electron Transfer to Heme in the Full-Length P450(TT)
Wang ZF, Shaik S, Wang BJ
Journal of the American Chemical Society, 143(2), 1005, 2021 |
| 3 |
The influence of climate change on the demand for ethanol
Yeboah O, Shaik S
Renewable Energy, 164, 1559, 2021 |
| 4 |
Oriented External Electric Fields and Ionic Additives Elicit Catalysis and Mechanistic Crossover in Oxidative Addition Reactions
Joy J, Stuyver T, Shaik S
Journal of the American Chemical Society, 142(8), 3836, 2020 |
| 5 |
Electric-Field Mediated Chemistry: Uncovering and Exploiting the Potential of (Oriented) Electric Fields to Exert Chemical Catalysis and Reaction Control
Shaik S, Danovich D, Joy J, Wang ZF, Stuyver T
Journal of the American Chemical Society, 142(29), 12551, 2020 |
| 6 |
Covalent vs Charge-Shift Nature of the Metal-Metal Bond in Transition Metal Complexes: A Unified Understanding
Joy J, Danovich D, Kaupp M, Shaik S
Journal of the American Chemical Society, 142(28), 12277, 2020 |
| 7 |
Solvent Organization and Rate Regulation of a Menshutkin Reaction by Oriented External Electric Fields are Revealed by Combined MD and QM/MM Calculations
Dubey KD, Stuyver T, Kalita S, Shaik S
Journal of the American Chemical Society, 142(22), 9955, 2020 |
| 8 |
How Do Local Reactivity Descriptors Shape the Potential Energy Surface Associated with Chemical Reactions? The Valence Bond Delocalization Perspective
Stuyver T, De Proft F, Geerlings P, Shaik S
Journal of the American Chemical Society, 142(22), 10102, 2020 |
| 9 |
Insights into the Trends in the Acidity Strength of Organic and Inorganic Compounds: A Valence-Bond Perspective
Stuyver T, Danovich D, Shaik S
Journal of Physical Chemistry A, 123(9), 1851, 2019 |
| 10 |
Captodative Substitution Enhances the Diradical Character of Compounds, Reduces Aromaticity, and Controls Single-Molecule Conductivity Patterns: A Valence Bond Study
Stuyver T, Danovich D, Shaik S
Journal of Physical Chemistry A, 123(32), 7133, 2019 |
