294. N.K. Jayadev, A. Ferino-Perez, F. Matz, A.I. Krylov, and T.-C. Jagau
The Auger spectrum of benzene
J. Chem. Phys.  158, 064109 (2023) Abstract  PDF 

293. M. Epstein, B.N. Cabral Tenorio, M.L. Vidal, V. Scutelnic, Z. Yang, T. Xue, A.I. Krylov, S. Coriani, and S.R. Leone
Signatures of the bromine atom and open-shell spin-coupling in the x-ray spectrum of bromobenzene cation
J. Am. Chem. Soc.  145, 3554 – 3560 (2023) Abstract  PDF 

292. K.D. Nanda, S. Gulania, and A.I. Krylov
Theory, implementation, and disappointing results for two-photon absorption cross sections within the doubly electron-attached equation-of-motion coupled-cluster framework
J. Chem. Phys.  158, 054102 (2023) Abstract  PDF 

291. M.M. Foreman, M. Alessio, A.I. Krylov, and J.M. Weber
Influence of transition metal electron configuration on the structure of metal-EDTA complexes
J. Phys. Chem. A  127, 2258 – 2264 (2023) Abstract  PDF Preprint

290. M. Alessio, S. Kotaru, G. Giudetti, and A.I. Krylov
Origin of magnetic anisotropy in nickelocene molecular magnet and resilience of its magnetic behavior
J. Phys. Chem. C  127, 3647 – 3659 (2023) Abstract  PDF Supporting info

289. B.L. Grigorenko, I. Polyakov, G. Giudetti, S. Faraji, A.I. Krylov, and A.V. Nemukhin
QM/MM simulations of the covalent inhibition of the SARS-CoV-2 main protease: Four compounds and three reaction mechanisms
J. Am. Chem. Soc. , submitted (2023) Abstract  Preprint

288. S. Kotaru, M. Alessio, S. Kaehler, and A.I. Krylov
Magnetic exchange interactions in binuclear and tetranuclear iron (III) complexes described by spin-flip DFT and Heisenberg effective Hamiltonians
J. Comp. Chem.  44, 367 – 380 (2023) Abstract  PDF