285. 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.
157, 224110
(2022)
Abstract
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284. 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
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283. 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
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282. 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.
24, 28700 – 28781
(2022)
Abstract
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281. 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
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280. 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
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279. 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
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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
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277. F. Plasser, A.I. Krylov, and A. Dreuw
libwfa: Wavefunction analysis tools for excited and open-shell electronic states
WIRES Comp. Mol. Sci.
12, e1595
(2022)
Abstract
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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
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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
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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
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