276. F. Plasser, A.I. Krylov, and A. Dreuw
libwfa: Wavefunction analysis tools for excited and open-shell electronic states
WIRES Comp. Mol. Sci. , (2021) Abstract 

274. 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. , submitted (2021) Abstract  Preprint

273. C. Hart, J. Lyle, J. Spellberg, A.I. Krylov, and R. Mabbs
On the role of the electron-dipole interaction in photodetachment angular distributions
J. Phys. Chem. Lett. , in press (2021) Abstract  Preprint

272. J. A. Gibbard, E. Castracane, A. I. Krylov, and R. E. Continetti
Photoelectron-photofragment coincidence spectroscopy of aromatic carboxylates: Benzoate and p-coumarate
Phys. Chem. Chem. Phys.  23, 18414 – 18424 (2021) Abstract  PDF Supporting info

271. A. E. Clark, H. Adams, R. Hernandez, A. I. Krylov, A. M. N. Niklasson, S. Sarupria, Y. Wang, S. M. Wild, and Q. Yang
The Middle Science: Traversing scale in complex many-body systems
ACS Central Sci.  7, 1271 – 1287 (2021) Abstract  Full text 

270. S. Gulania and A. I. Krylov
Dissociative electron attachment in C₂H via electronic resonances
Mol. Phys. , e1979262 (2021) Abstract  PDF 

269. A.I. Krylov
The peril of politicizing science
J. Phys. Chem. Lett.  12, 5371 – 5376 (2021) Abstract  Full text 

268. M. Alessio and A.I. Krylov
Equation-of-motion coupled-cluster protocol for calculating magnetic properties: Theory and applications to single-molecule magnets
J. Chem. Theo. Comp.  17, 4225 – 4241 (2021) Abstract  PDF Supporting info

267. E. Epifanovsky and 219 co-authors
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
J. Chem. Phys.  155, 084801 (2021) Abstract  PDF 

266. S. Gozem and A. I. Krylov
The ezSpectra suite: An easy-to-use toolkit for spectroscopy modeling
WIRES Comp. Mol. Sci. , e1546 (2021) Abstract  PDF 

265. A.I. Krylov, J. Doyle, and K.-K. Ni
Quantum computing and quantum information storage: An introduction
Phys. Chem. Chem. Phys.  23, 6341 – 6343 (2021) Abstract  PDF 

264. K. Nanda and A.I. Krylov
The orbital picture of the first dipole hyperpolarizability from many-body response theory
J. Chem. Phys.  154, 184109 (2021) Abstract  PDF Supporting info

263. V. Scutelnic, S. Tsuru, M. Papai, Z. Yang, M. Epshtein, T. Xue, E. Haugen, Y. Kobayashi, A.I. Krylov, K. B. Moller, S. Coriani, and S. R. Leone
X-ray transient absorption reveals the ¹A_u(n-pi*) state of pyrazine in electronic relaxation
Nature Comm.  12, 5003 (2021) Abstract  PDF 

262. S. Gulania, E. F. Kjonstad, J. F. Stanton, H. Koch, and A. I. Krylov
Equation-of-motion coupled-cluster method with double electron-attaching operators: Theory, implementation, and benchmarks
J. Chem. Phys. 154, 114115 (2021) Abstract  PDF Supporting info

261. P. Pokhillko, D. Bezrukov, and A.I. Krylov
Is solid copper oxalate a spin chain or a mixture of entangled spin pairs?
J. Phys. Chem. C 125, 7502 – 7510 (2021) Abstract  PDF Supporting info

260. S. Tsuru, M. Vidal, M. Papai, A.I. Krylov, K. B. Moller, and S. Coriani
An assessment of different electronic structure approaches for modeling time-resolved X-ray absorption spectroscopy
Struct. Dyn.  8, 024101 (2021) Abstract  PDF Supporting info

259. W. Skomorowski and A.I. Krylov
Feshbach-Fano approach for calculation of Auger decay rates using equation-of-motion coupled-cluster wave functions. I. Theory and implementation
J. Chem. Phys.  154, 084124 (2021) Abstract  PDF 

258. W. Skomorowski and A.I. Krylov
Feshbach-Fano approach for calculation of Auger decay rates using equation-of-motion coupled-cluster wave functions. II. Numerical examples and benchmarks
J. Chem. Phys.  154, 084125 (2021) Abstract  PDF Supporting info

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 125, 757 – 770 (2021) Abstract  PDF Supporting info

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.  97, 243 – 269 (2021) Abstract  PDF