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
, submitted (2022) Abstract  Preprint

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. , submitted (2022) Abstract  Preprint

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 , submitted (2022) Abstract  Preprint

290. S. Kotaru, P. Pokhilko, and A.I. Krylov
Spin-orbit couplings within spin-conserving and spin-flipping time-dependent density functional theory: Implementation and benchmark calculations
J. Chem. Phys. , in press (2022) Abstract  Preprint

289. M. Mukherjee, R. Kumar T. P., M. Rankovic, P. Nag, J. Fedor, and A.I. Krylov
Spectroscopic signatures of states in the continuum characterized by a joint experimental and theoretical study of pyrrole
J. Chem. Phys.  157, 204305 (2022) Abstract  PDF Supporting info

288. R. Sarangi, K. Nanda, and A.I. Krylov
Charge-transfer-to-solvent states provide a sensitive spectroscopic probe of the local solvent structure around anions
Mol. Phys. , in press (2022) Abstract  Preprint

287. 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 , submitted (2022) Abstract  Preprint

286. 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 (2022) Abstract  Preprint

285. B. Ru, C.A. Hart, R. Mabbs, S. Gozem, A.I. Krylov, and A. Sanov
Dipole effects in the photoelectron angular distributions of the sulfur monoxide anion
Phys. Chem. Chem. Phys.  24, 23367 – 23381 (2022) Abstract  PDF 

284. A.M. Teale, T. Helgaker, A. Savin, C. Adamo, B. Aradi, A.V. Arbuznikov, P.W. Ayers, E.J. Baerends, V. Barone, P. Calaminici, E. Cances, E.A. Carter, P.K. Chattaraj, H. Chermette, I. Ciofini, T.D. Crawford, F. De Proft, J.F. Dobson, C. Draxl, T. Frauenheim, E. Fromager, P. Fuentealba, L. Gagliardi, G. Galli, J. Gao, P. Geerlings, N. Gidopoulos, P.M.W. Gill , P. Gori-Giorgi, A. Goerling, T. Gould, S. Grimme, O. Grinsenko, H.J.A. Jensen, E.R. Johnson, R.O. Johnes, M. Kaupp, A.M. Koester, L. Kronik, A.I. Krylov, S. Kvaal, A. Laestadius, M. Levi, M. Lewin, S. Liu, P.-F. Loos, N.T. Maitra, F. Neese, J.P. Perdew, K. Pernal, P. Pernot, P. Piecuch, E. Rebolini, L. Reining, P. Romaniello, A. Ruzsinszky, D.R. Salahub, M. Scheffler, P. Schwerdtfeger, V.N. Staroverov, S. Sun, E. Tellgren, D.J. Tozer, S.B. Trickey, C.A. Ullrich, A. Vela, G. Vignale, T.A. Wesolowski, W. Yang, and X. Xu
DFT exchange: Sharing perspectives on the workhorse of quantum chemistry and materials science
Phys. Chem. Chem. Phys. , in press (2022) Abstract  Full text 

283. J. Andersen, K.D. Nanda, A.I. Krylov, and S. Coriani
Cherry-picking resolvents: Recovering the valence contribution in X-ray two-photon absorption within the core-valence-separated equation-of-motion coupled-cluster response theory
J. Chem. Theo. Comp.  18, 6189 – 6202 (2022) Abstract  PDF Supporting info

282. P. Wojcik, E.R. Hudson, and A.I. Krylov
On the prospects of optical cycling in diatomic cations: Effects of transition metals, spin-orbit couplings, and multiple bonds
Mol. Phys. , e2107582 (2022) Abstract  PDF 

281. G. Giudetti, I. Polyakov, B.L. Grigorenko, S. Faraji, A.V. Nemukhin, and A.I. Krylov
How reproducible are QM/MM simulations? Lessons from computational studies of the covalent inhibition of the SARS-CoV-2 main protease by carmofur
J. Chem. Theo. Comp.  18, 5056 – 5067 (2022) Abstract  PDF Supporting info

280. A.I. Krylov
Social Justice Warriors subvert scientific publishing
A chapter in "Ben ik wel woke genoeg?", edited by Martin Harlaar and published by Gompel and Svacina , 223 – 230 (2022) Abstract  PDF 

279. 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. , in press (2022) Abstract  Preprint

278. A.I. Krylov, J.S. Tanzman, G. Frenking, and P.M.W. Gill
Scientists must resist cancel culture
Nachrichten aus der Chemie  70, 12 – 14 (2022) Abstract  Full text 

277. F. Plasser, A.I. Krylov, and A. Dreuw
libwfa: Wavefunction analysis tools for excited and open-shell electronic states
WIRES Comp. Mol. Sci. , e1595 (2022) Abstract  PDF 

276. A.I. Krylov, G. Frenking, and P.M.W. Gill
Royal Society of Chemistry provides guidelines for censorship to its editors
Chemistry International  44, 32 – 34 (2022) Abstract  Full text 

275. J. A. Andersen, K. D. Nanda, A. I. Krylov, and S. Coriani
Probing molecular chirality of ground and electronically excited states in the UV–vis and X-ray regimes: An EOM-CCSD study
J. Chem. Theo. Comp.  18, 1748 – 1764 (2022) Abstract  PDF Supporting info

274. S. Gozem and A. I. Krylov
The ezSpectra suite: An easy-to-use toolkit for spectroscopy modeling
WIRES Comp. Mol. Sci.  12, e1546 (2022) Abstract  PDF