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 

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 

270. 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 

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

266. 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 

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 

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 

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

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

221. A. V. Nemukhin, B. L. Grigorenko, M. Khrenova, and A. I. Krylov
Computational challenges in modeling of representative bioimaging proteins: GFP-Like proteins, flavoproteins, and phytochromes
J. Phys. Chem. B  123, 6133 – 6149 (2019) Abstract  PDF 

214. A. I. Krylov, T. Windus, T. Barnes, E. Marin-Rimoldi, J. Nash, B. Pritchard, D. Smith, D. Altarawy, P. Saxe, C. Clementi, T. D. Crawford, R. Harrison, S. Jha, V. Pande, and T. Head-Gordon
Computational chemistry software and its advancement: Three Grand Challenge cases for computational molecular science
J. Chem. Phys.  149, 180901 (2018) Abstract  PDF 

211. S. Matsika and A. I. Krylov
Introduction: Theoretical modeling of excited-state processes
Chem. Rev.  118, 6925 – 6926 (2018) Abstract  PDF 

179. T.-C. Jagau, K.B. Bravaya, and A.I. Krylov
Extending quantum chemistry of bound states to electronic resonances
Ann. Rev. Phys. Chem. 68, 525 – 553 (2017) Abstract  Full text 

178. A.I. Krylov
The quantum chemistry of open-shell species
Reviews in Comp. Chem. 30, 151 – 224 (2017) Abstract  PDF 

176. A. Acharya, A.M. Bogdanov, K.B. Bravaya, B.L. Grigorenko, A.V. Nemukhin, K.A. Lukyanov, and A.I. Krylov
Photoinduced chemistry in fluorescent proteins: Curse or blessing?
Chem. Rev. 117, 758 – 795 (2017) Abstract  PDF 

153. Y. Shao, Z. Gan, E. Epifanovsky, A.T.B. Gilbert, M. Wormit, J. Kussmann, A.W. Lange, A. Behn, J. Deng, X. Feng, D. Ghosh, M. Goldey, P.R. Horn, L.D. Jacobson, I. Kaliman, R.Z. Khaliullin, T. Kus, A. Landau, J. Liu, E.I. Proynov, Y.M. Rhee, R.M. Richard, M.A. Rohrdanz, R.P. Steele, E.J. Sundstrom, H.L. Woodcock III, P.M. Zimmerman, D. Zuev, B. Albrecht, E. Alguires, B. Austin, G.J.O. Beran, Y.A. Bernard, E. Berquist, K. Brandhorst, K.B. Bravaya, S.T. Brown, D. Casanova, C.-M. Chang, Y. Chen, S.H. Chien, K.D. Closser, D.L. Crittenden, M. Diedenhofen, R.A. DiStasio Jr., H. Do, A.D. Dutoi, R.G. Edgar, S. Fatehi, L. Fusti-Molnar, A. Ghysels, A. Golubeva-Zadorozhnaya, J. Gomes, M.W.D. Hanson-Heine, P.H.P. Harbach, A.W. Hauser, E.G. Hohenstein, Z.C. Holden, T.-C. Jagau, H. Ji, B. Kaduk, K. Khistyaev, J. Kim, J. Kim, R.A. King, P. Klunzinger, D. Kosenkov, T. Kowalczyk, C.M. Krauter, K.U. Laog, A. Laurent, K.V. Lawler, S.V. Levchenko, C.Y. Lin, F. Liu, E. Livshits, R.C. Lochan, A. Luenser, P. Manohar, S.F. Manzer, S.-P. Mao, N. Mardirossian, A.V. Marenich, S.A. Maurer, N.J. Mayhall, C.M. Oana, R. Olivares-Amaya, D.P. O'Neill, J.A. Parkhill, T.M. Perrine, R. Peverati, P.A. Pieniazek, A. Prociuk, D.R. Rehn, E. Rosta, N.J. Russ, N. Sergueev, S.M. Sharada, S. Sharmaa, D.W. Small, A. Sodt, T. Stein, D. Stuck, Y.-C. Su, A.J.W. Thom, T. Tsuchimochi, L. Vogt, O. Vydrov, T. Wang, M.A. Watson, J. Wenzel, A. White, C.F. Williams, V. Vanovschi, S. Yeganeh, S.R. Yost, Z.-Q. You, I.Y. Zhang, X. Zhang, Y. Zhou, B.R. Brooks, G.K.L. Chan, D.M. Chipman, C.J. Cramer, W.A. Goddard III, M.S. Gordon, W.J. Hehre, A. Klamt, H.F. Schaefer III, M.W. Schmidt, C.D. Sherrill, D.G. Truhlar, A. Warshel, X. Xu, A. Aspuru-Guzik, R. Baer, A.T. Bell, N.A. Besley, J.-D. Chai, A. Dreuw, B.D. Dunietz, T.R. Furlani, S.R. Gwaltney, C.-P. Hsu, Y. Jung, J. Kong, D.S. Lambrecht, W.Z. Liang, C. Ochsenfeld, V.A. Rassolov, L.V. Slipchenko, J.E. Subotnik, T. Van Voorhis, J.M. Herbert, A.I. Krylov, P.M.W. Gill, and M. Head-Gordon
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Mol. Phys. 113, 184 – 215 (2015) Abstract  PDF 

127. A.I. Krylov and P.M.W. Gill
Q-Chem: An engine for innovation
WIREs Comput. Mol. Sci. 3, 317 – 326 (2013) Abstract  PDF 

113. K.B. Bravaya, B.L. Grigorenko, A.V. Nemukhin, and A.I. Krylov
Quantum chemistry behind bioimaging: Insights from ab initio studies of fluorescent proteins and their chromophores
Acc. Chem. Res. 45, 265 – 275 (2012) Abstract  PDF 

82. H. Reisler and A.I. Krylov
Interacting Rydberg and valence states in radicals and molecules: Experimental and theoretical studies
Int. Rev. Phys. Chem. 28, 267 – 308 (2009) PDF 

62. A. I. Krylov
Equation-of-motion coupled-cluster methods for open-shell and electronically excited species: The hitchhiker's guide to Fock space
Ann. Rev. Phys. Chem. 59, 433 – 462 (2008) Abstract  Full text 

41. A. I. Krylov
Triradicals
J. Phys. Chem. A 109, 10638 – 10645 (2005) Abstract  PDF (180 kB) 

39. A. I. Krylov
The spin-flip equation-of-motion coupled-cluster electronic structure method for a description of excited states, bond-breaking, diradicals, and triradicals
Acc. Chem. Res. 39, 83 – 91 (2006) Abstract  PDF (246 kB) 

27. A. I. Krylov, L. V. Slipchenko, and S. V. Levchenko
Breaking the curse of the non-dynamical correlation problem: The spin-flip method
ACS Symposium Series 958, 89 – 102 (2007) PDF (657 kB)