Accurate reaction barrier heights of pericyclic reactions: Surprisingly large deviations for the CBS-QB3 composite method and their consequences in DFT benchmark studies. - Amir Karton; Lars Goerigk (J. Comput. Chem., 2015)

Heats of formation of platonic hydrocarbon cages by means of high-level thermochemical procedures. - Amir Karton; Peter R. Schreiner; Jan M. L. Martin (J. Comput. Chem., 2016)

Computational design of bio-inspired carnosine-based HOBr antioxidants. - Farzaneh Sarrami; Li-Juan Yu; Amir Karton (J. Comput. Aided Mol. Des., 2017)

How reliable is DFT in predicting relative energies of polycyclic aromatic hydrocarbon isomers? comparison of functionals from different rungs of jacob's ladder. - Amir Karton (J. Comput. Chem., 2017)

W4-17: A diverse and high-confidence dataset of atomization energies for benchmarking high-level electronic structure methods. - Amir Karton; Nitai Sylvetsky; Jan M. L. Martin (J. Comput. Chem., 2017)

A computational foray into the mechanism and catalysis of the adduct formation reaction of guanine with crotonaldehyde. - Asja A. Kroeger; Amir Karton (J. Comput. Chem., 2019)

Kinetics and Thermodynamics of Reactions Involving Criegee Intermediates: An Assessment of Density Functional Theory and Ab Initio Methods Through Comparison with CCSDT(Q)/CBS Data. - Cameron D. Smith; Amir Karton (J. Comput. Chem., 2020)

Evaluation of density functional theory for a large and diverse set of organic and inorganic equilibrium structures. - Amir Karton; Peter R. Spackman (J. Comput. Chem., 2021)

Thermochemical stabilities of giant fullerenes using density functional tight binding theory and isodesmic-type reactions. - Simone L. Waite; Amir Karton; Bun Chan; Alister J. Page (J. Comput. Chem., 2021)

Assessment of DLPNO-CCSD(T)-F12 and its use for the formulation of the low-cost and reliable L-W1X composite method. - Bun Chan; Amir Karton (J. Comput. Chem., 2022)

Cover Image. - Asja A. Kroeger; Amir Karton (J. Comput. Chem., 2022)

Graphene-induced planarization of cyclooctatetraene derivatives. - Asja A. Kroeger; Amir Karton (J. Comput. Chem., 2022)

Accurate and scalable exchange-correlation with deep learning. - Giulia Luise; Chin-Wei Huang; Thijs Vogels; Derk P. Kooi; Sebastian Ehlert; Stephanie Lanius; Klaas J. H. Giesbertz; Amir Karton; Deniz Gunceler; Megan Stanley; Wessel P. Bruinsma; Lin Huang; et al. (CoRR, 2025)