190. K.D. Nanda and A.I. Krylov
Visualizing the contributions of virtual states to two-photon absorption cross-sections by natural transition orbitals of response transition density matrices
J. Phys. Chem. Lett. 8, 3256 – 3265 (2017) Abstract  PDF Supporting info

189. E. Hossain, S.M. Deng, S. Gozem, A.I. Krylov, X.-B. Wang, and P.G. Wenthold
Photoelectron spectroscopy study of quinonimides
J. Am. Chem. Soc., in press (2017) Abstract 

188. A. Sadybekov and A.I. Krylov
Coupled-cluster based approach for core-level states in condensed phase: Theory and application to different protonated forms of aqueous glycine
J. Chem. Phys. 147, 014107 (2017) Abstract  PDF Supporting info

187. K.D. Nanda and A.I. Krylov
Effect of the diradical character on static polarizabilities and two-photon absorption cross-sections: A closer look with spin-flip equation-of-motion coupled-cluster singles and doubles method
J. Chem. Phys. 146, 224103 (2017) Abstract  PDF Supporting info

186. S. Xu, J. Smith, S. Gozem, A.I. Krylov, and J.M. Weber
Electronic spectra of tris(2,2'-bipyridine)-M(II) complex ions in vacuo (M = Fe and Os)
Inorg. Chem. 56, 7029 – 7037 (2017) Abstract  PDF 

185. B.L. Grigorenko, A.I. Krylov, and A.V. Nemukhin
Molecular modeling clarifies the mechanism of chromophore maturation in the green fluorescent protein
J. Am. Chem. Soc., in press (2017) Abstract 

184. M. de Wergifosse, A.L. Houk, A.I. Krylov, and C.G. Elles
Two-photon absorption spectroscopy of trans-stilbene, cis-stilbene, and phenanthrene: Theory and experiment
J. Chem. Phys. 146, 144305 (2017) Abstract  PDF 

183. M. de Wergifosse, C.G. Elles, and A.I. Krylov
Two-photon absorption spectroscopy of stilbene and phenanthrene: Excited-state analysis and comparison with ethylene and toluene
J. Chem. Phys. 146, 174102 (2017) Abstract  PDF 

182. K.Z. Ibrahim, E. Epifanovsky, S. Williams, and A.I. Krylov
Cross-scale efficient tensor contractions for coupled cluster computations through multiple programming model backends
J. Parallel Distrib. Comput. 106, 92 – 105 (2017) Abstract  PDF 

181. E.S.S. Iyer, A. Sadybekov, O. Lioubashevski, A.I. Krylov, and S. Ruhman
Rewriting the story of excimer formation in liquid benzene
J. Phys. Chem. A 121, 1962−1975 (2017) Abstract  PDF Supporting info

180. S. Manzer, E. Epifanovsky, A.I. Krylov, and M. Head-Gordon
A general sparse tensor framework for electronic structure theory
J. Chem. Theo. Comp. 13, 1108 – 1116 (2017) 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 

177. I. Kaliman and A.I. Krylov
New algorithm for tensor contractions on multi-core CPUs, GPUs, and accelerators enables CCSD and EOM-CCSD calculations with over 1000 basis functions on a single compute node
J. Comp. Chem. 38, 842 – 853 (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