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Organic Letters|July 12, 2012
Transition-state metal aryl bond stability determines regioselectivity in palladium acetate mediated C-H bond activation of heteroarenesAlban Petit, Josh Flygare, Alex T Miller, et al.Journal of the American Chemical Society|September 6, 2012
The importance of hydrogen bonding to stereoselectivity and catalyst turnover in gold-catalyzed cyclization of monoallylic diolsThomas Ghebreghiorgis, Berenger Biannic, Brian H Kirk, et al.The Journal of Physical Chemistry. A|May 16, 2025
TrIP2: Expanding the Transformer Interatomic Potential Demonstrates Architectural Scalability for Organic CompoundsJoshua Ebbert, Bryce Hedelius, Jyothish Joy, et al.The Journal of Organic Chemistry|September 4, 2008
Transition states for the dimerization of 1,3-cyclohexadiene: a DFT, CASPT2, and CBS-QB3 quantum mechanical investigationDaniel H Ess, Amy E Hayden, Frank-Gerrit Klärner, et al.Journal of the American Chemical Society|August 6, 2009
Transition-state charge transfer reveals electrophilic, ambiphilic, and nucleophilic carbon-hydrogen bond activationDaniel H Ess, Robert J Nielsen, William A Goddard, et al.Journal of the American Chemical Society|September 6, 2013
Aerobic, transition-metal-free, direct, and regiospecific mono-α-arylation of ketones: synthesis and mechanism by DFT calculationsQing-Long Xu, Hongyin Gao, Muhammed Yousufuddin, et al.Chemical Reviews|May 9, 2019
Design and Optimization of Catalysts Based on Mechanistic Insights Derived from Quantum Chemical Reaction ModelingSeihwan Ahn, Mannkyu Hong, Mahesh Sundararajan, et al.The Journal of Physical Chemistry. A|August 22, 2025
CpFe(CO)2 Radical Generated from Dinuclear [CpFe(CO)2]2 and Mononuclear (Cp)(CO)2Fe(H): Density Functional Theory Is Accurate for One, But Not BothKevin P Quirion, Roushan Prakash Singh, Neal P Mankad, et al.Angewandte Chemie (International Ed. in English)|February 1, 2014
Rapid synthesis of fused N-heterocycles by transition-metal-free electrophilic amination of arene C-H bondsHongyin Gao, Qing-Long Xu, Muhammed Yousufuddin, et al.Inorganic Chemistry|March 2, 2019
C-O and C-N Functionalization of Cationic, NCN-Type Pincer Complexes of Trivalent Nickel: Mechanism, Selectivity, and Kinetic Isotope EffectJean-Philippe Cloutier, Lionel Rechignat, Yves Canac, et al.Pageof 14