199. S. Mewes, F. Plasser, A.I. Krylov, and A. Dreuw
Benchmarking excited-state calculations using exciton properties
J. Chem. Theo. Comp., submitted (2017) Abstract 

198. N. Orms and A.I. Krylov
Singlet-triplet energy gaps and the degree of diradical character in binuclear copper molecular magnets characterized by spin-flip density functional theory
Phys. Chem. Chem. Phys., submitted (2017) Abstract 

197. N. Orms and A.I. Krylov
Modeling photoelectron spectra of CuO, Cu2O, and CuO2 anions with equation-of-motion coupled-cluster methods: An adventure in Fock space
J. Phys. Chem. A, submitted (2017) Abstract 

196. A. Luxon, N. Orms, R. Kanters, A.I. Krylov, and C. Parish
An ab initio exploration of the Bergman cyclization
J. Phys. Chem. A, submitted (2017) Abstract 

195. S. Faraji, S. Matsika, and A.I. Krylov
Calculations of non-adiabatic couplings within equation-of-motion coupled-cluster framework: Theory, implementation, and validation against multi-reference methods
J. Chem. Phys., submitted (2017) Abstract 

194. J. Lyle, O. Wedig, S. Gulania, A.I. Krylov, and R. Mabbs
Channel branching ratios in CH2CN photodetachment: Rotational structure and vibrational energy redistribution in autodetachment
J. Chem. Phys., submitted (2017) Abstract 

193. A. Bergantini, M.J. Abplanalp, P. Pokhilko, A.I. Krylov, C.N. Shingledecker, E. Herbst, and R.I. Kaiser
A combined experimental and theoretical study on the formation of interstellar propylene oxide (CH3CHCH2O) - a chiral molecule
Proc. Nat. Acad. Sci., submitted (2017) Abstract 

192. N. Orms, D. Rehn, A. Dreuw, and A.I. Krylov
Characterizing bonding patterns in diradicals and triradicals by density-based wave function analysis: A uniform approach
J. Chem. Theo. Comp., submitted (2017) Abstract 

191. M. Khrenova, I. Polyakov, B.L. Grigorenko, A.I. Krylov, and A.V. Nemukhin
Improving the design of the triple-decker motif in red fluorescent proteins
J. Phys. Chem. B., in press (2017) Abstract 

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. 139, 11138 – 11148 (2017) Abstract  PDF 

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. 139, 10239 – 10249 (2017) Abstract  PDF 

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