259. W. Skomorowski and A.I. Krylov
Feshbach-Fano approach for calculation of Auger decay rates using equation-of-motion coupled-cluster wave functions: Theory and implementation
J. Chem. Phys. , submitted (2020) Abstract  Preprint

258. W. Skomorowski and A.I. Krylov
Feshbach-Fano approach for calculation of Auger decay rates using equation-of-motion coupled-cluster wave functions: Numerical examples and benchmarks
J. Chem. Phys. , submitted (2020) Abstract  Preprint

257. T. Sen, Y. Ma, I. Polyakov, B. L. Grigorenko, A. V. Nemukhin, and A. I. Krylov
Interplay between locally excited and charge transfer states governs the photoswitching mechanism in fluorescent protein Dreiklang
J. Phys. Chem. B, submitted (2020) Abstract  Preprint

256. M.-A. Mroginski, S. Adam, G. S. Amoyal, A. Barnoy, A.-N. Bondar, V. Borin, J. R. Church, T. Domratcheva, B. Ensing, F. Fanelli, N. Ferre, O. Filiba, L. P. Gonzalez, R. Gonzalez, C. E. Gonzalez-Espinoza, R. K. Kar, L. Kemmler, S. S. Kim, J. Kongsted, A.I. Krylov, Y. Lahav, M. Lazaratos, Q. NasserEddin, I. Navizet, A.V. Nemukhin, M. Olivucci, J.M.H. Olsen, A. P. de Alba Ortiz, E. Pieri, A. G. Rao, Y. M. Rhee, N. Ricardi, S. Sen, I. Solov'yov, L. De Vico, T. A. Wesolowski, C. Wiebeler, X. Yang, and I. Schapiro
Frontiers in multiscale modelling of photoreceptor proteins
Photochem. Photobiol. , in press (2020) Abstract 

255. A. Carreras, H. Jiang, P. Pokhilko, A.I. Krylov, P. M. Zimmerman, and D. Casanova
Calculation of spin-orbit couplings using RASCI spinless one-particle density matrices: Theory and applications
J. Chem. Phys.  153, 214107 (2020) Abstract  PDF Supporting info

254. M. L. Vidal, M. Epshtein, V. Scutelnic, Z. Yang, T. Xue, S. R. Leone, A. I. Krylov, and S. Coriani
The interplay of open-shell spin-coupling and Jahn-Teller distortion in benzene radical cation probed by X-ray spectroscopy
J. Phys. Chem. A  124, 9532 – 9541 (2020) Abstract  PDF Supporting info

253. M. Epshtein, V. Scutelnic, Z. Yang, T. Xue, M. L. Vidal, A. I. Krylov, S. Coriani, and S. R. Leone
Table-top X-ray spectroscopy of benzene radical cation
J. Phys. Chem. A  124, 9524 – 9531 (2020) Abstract  PDF Supporting info

252. K.D. Nanda and A.I. Krylov
Cherry-picking resolvents: A general strategy for convergent coupled-cluster damped response calculations of core-level spectra
J. Chem. Phys.  153, 141104 (2020) Abstract  PDF Supporting info

251. M. L. Vidal, P. Pokhilko, A.I. Krylov, and S. Coriani
Equation-of-motion coupled-cluster theory to model L-edge x-ray absorption and photoelectron spectra
J. Phys. Chem. Lett.  11, 8314 – 8321 (2020) Abstract  PDF Supporting info

250. M.V. Ivanov, F.H. Bangerter, P. Wojcik, and A.I. Krylov
Correction to: "Towards ultracold organic chemistry: Prospects of laser cooling large organic molecules"
J. Phys. Chem. Lett.  11, 9239 (2020) Abstract  PDF 

249. M.V. Ivanov, F.H. Bangerter, P. Wojcik, and A.I. Krylov
Towards ultracold organic chemistry: Prospects of laser cooling large organic molecules
J. Phys. Chem. Lett.  11, 6670 – 6676 (2020) Abstract  PDF Supporting info

248. A.I. Krylov
From orbitals to observables and back
J. Chem. Phys.  153, 080901 (2020) Abstract  PDF 

247. M. Ivanov, T.-C. Jagau, G.-Z. Zhu, E. R. Hudson, and A.I. Krylov
In search of molecular ions for optical cycling: A difficult road
Phys. Chem. Chem. Phys.  22, 17075 – 17090 (2020) Abstract  PDF Supporting info

246. K. Nanda and A.I. Krylov
A simple molecular orbital picture of RIXS distilled from many-body damped response theory
J. Chem. Phys.  152, 244118 (2020) Abstract  PDF 

245. R. Sarangi, M. L. Vidal, S. Coriani, and A. I. Krylov
On the basis set selection for calculations of core-level states: Different strategies to balance cost and accuracy
Mol. Phys.  118, e1769872 (2020) Abstract  PDF 

244. S. Gozem, R. Seidel, U. Hergenhahn, E. Lugovoy, B. Abel, B. Winter, A. I. Krylov, and S. E. Bradforth
Probing the electronic structure of bulk water at the molecular lengthscale with angle-resolved photoelectron spectroscopy
J. Phys. Chem. Lett.  11, 5162 – 5170 (2020) Abstract  PDF Supporting info

243. L. Kjellsson, K. Nanda, J.-E. Rubensson, G. Doumy, S. H. Southworth, P. J. Ho, A. M. March, A. Al Haddad, Y. Kumagai, M.-F. Tu, T. Debnath, M. S. Bin Mohd Yusof, C. Arnold, W. F. Schlotter, S. Moeller, G. Coslovich, J. D. Koralek, M. P. Minitti, M. L. Vidal, M. Simon, R. Santra, Z.-H. Loh, S. Coriani, A. I. Krylov, and L. Young
Resonant inelastic x-ray scattering reveals hidden local transitions of the aqueous OH radical
Phys. Rev. Lett.  124, 236001 (2020) Abstract  PDF Supporting info

242. M. Ivanov, A.I. Krylov, and S. Zilberg
Long-range N-N bonding by Rydberg electrons
J. Phys. Chem. Lett.  11, 2284 – 2290 (2020) Abstract  PDF Supporting info

241. M. Ivanov, S. Gulania, and A. I. Krylov
Two cycling centers in one molecule: Communication by through-bond interactions and entanglement of the unpaired electrons
J. Phys. Chem. Lett.  11, 1297 – 1304 (2020) Abstract  PDF Supporting info

240. P. Pokhilko and A. I. Krylov
Effective Hamiltonians derived from equation-of-motion coupled-cluster wave-functions: Theory and application to the Hubbard and Heisenberg Hamiltonians
J. Chem. Phys.  152, 094108 (2020) Abstract  PDF Supporting info

239. O. Haggag, P. Malakar, P. Pokhilko, J. F. Stanton, A. I. Krylov, and S. Ruhman
The elusive dynamics of aqueous permanganate photochemistry
Phys. Chem. Chem. Phys.  22, 10043 – 10055 (2020) Abstract  PDF 

238. D. Casanova and A. I. Krylov
Spin-flip methods in quantum chemistry
Phys. Chem. Chem. Phys.  22, 4326 – 4342 (2020) Abstract  PDF 

237. S. Gulania, T.-C. Jagau, A. Sanov, and A. I. Krylov
The quest to uncover the nature of benzonitrile anion
Phys. Chem. Chem. Phys.  22, 5002 – 5010 (2020) Abstract  PDF Supporting info

236. P. Pokhilko, D. Izmodenov, and A. I. Krylov
Extension of frozen natural orbital approximation to open-shell references: Theory, implementation, and application to single-molecule magnets
J. Chem. Phys.  152, 034105 (2020) Abstract  PDF Supporting info

235. Z.-H. Loh, G. Doumy, C. Arnold, L. Kjellsson, S. H. Southworth, A. Al Haddad, Y. Kumagai, M.-F. Tu, P. J. Ho, A. M. March, R. D. Schaller, M. S. Bin Mohd Yusof, T. Debnath, M. Simon, R. Welsch, L. Inhester, K. Khalili, K. Nanda, A. I. Krylov, S. Moeller, G. Coslovich, J. Koralek, M. P. Minitti, W. F. Schlotter, J.-E. Rubensson, R. Santra, and L. Young
Observation of the fastest chemical processes in the radiolysis of water
Science  367, 179 – 182 (2020) Abstract  PDF Supporting info

234. K. Nanda, M. L. Vidal, R. Faber, S. Coriani, and A. I. Krylov
Correction to: "How to stay out of trouble in RIXS calculations within equation-of-motion coupled-cluster damped response theory? Safe hitchhiking in the excitation manifold by means of core-valence separation"
Phys. Chem. Chem. Phys.  22, 17749 (2020) Abstract  PDF 

233. K. Nanda, M. L. Vidal, R. Faber, S. Coriani, and A. I. Krylov
How to stay out of trouble in RIXS calculations within equation-of-motion coupled-cluster damped response theory? Safe hitchhiking in the excitation manifold by means of core-valence separation
Phys. Chem. Chem. Phys.  22, 2629 – 2641 (2020) Abstract  PDF Supporting info

232. M. L. Vidal, A. I. Krylov, and S. Coriani
Correction to "Dyson orbitals within the fc-CVS-EOM-CCSD framework: Theory and application to X-ray photoelectron spectroscopy of ground and excited states"
Phys. Chem. Chem. Phys.  22, 3744 – 3747 (2020) Abstract  PDF 

231. M. L. Vidal, A. I. Krylov, and S. Coriani
Dyson orbitals within the fc-CVS-EOM-CCSD framework: Theory and application to X-ray photoelectron spectroscopy of ground and excited states
Phys. Chem. Chem. Phys.  22, 2693 – 2703 (2020) Abstract  PDF Supporting info