215. K.D. Nanda, A.I. Krylov, and J. Gauss
Communication: The pole structure of the dynamical polarizability tensor in equation-of-motion coupled-cluster theory
J. Chem. Phys.  149, 141101 (2018) 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. , submitted (2018) Abstract 

213. P. Nijjar, A.I. Krylov, O.V. Prezhdo, A.F. Vilesov, and C. Wittig
The conversion of He(23S) to He2(a3 Sigmau+) in liquid helium
J. Phys. Chem. Lett.  9, 6017 – 6023 (2018) Abstract  PDF Supporting info

212. K. Nanda and A.I. Krylov
The effect of polarizable environment on two-photon absorption cross sections characterized by the equation-of-motion coupled-cluster singles and doubles method combined with the effective fragment potential approach
J. Chem. Phys. , in press (2018) Abstract 

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

210. W. Skomorowski and A.I. Krylov
Real and imaginary excitons: Making sense of resonance wavefunctions by using reduced state and transition density matrices
J. Phys. Chem. Lett.  9, 4101 (2018) Abstract  PDF Supporting info

209. M. H. Farag and A.I. Krylov
Singlet fission in perylenediimide dimers
J. Phys. Chem. C , submitted (2018) Abstract 

208. S. Xu, A. Barrozo, L.M. Tender, A.I. Krylov, and M.Y. El-Naggar
Multiheme cytochrome mediated redox conduction through Shewanella oneidensis MR-1 cells
J. Am. Chem. Soc.  140, 10085 – 10089 (2018) Abstract  PDF Supporting info

207. B. Samanta, S. Sutradhar, R. Fernando, A.I. Krylov, and H. Reisler
Electronic structure and Rydberg-core interactions in hydroxycarbene and methylhydroxycarbene
J. Phys. Chem. A 122, 6176 – 6182 (2018) Abstract  PDF 

206. N.V. Korovina, J. Joy, X. Feng, C. Feltenberger, A.I. Krylov, S.E. Bradforth, and M.E. Thompson
Linker-dependent singlet fission in tetracene dimers
J. Am. Chem. Soc. 140, 10179 – 10190 (2018) Abstract  PDF Supporting info

205. P. Pokhilko, E. Epifanovsky, and A.I. Krylov
Double precision is not needed for many-body calculations: Emergent conventional wisdom
J. Chem. Theo. Comp. 14, 4088 – 4096 (2018) Abstract  PDF Supporting info

204. B. Hirshberg, R.B. Gerber, and A.I. Krylov
Autocorrelation of electronic wave-functions: A new approach for describing the evolution of electronic structure in the course of dynamics
Mol. Phys. 116, 2512 – 2523 (2018) Abstract  PDF Supporting info

203. Yu. G. Ermakova, T. Sen, Yu. A. Bogdanova, A. Yu. Smirnov, N. S. Baleeva, A. I. Krylov, and M. S. Baranov
Pyridinium analogues of green fluorescent protein chromophore: Fluorogenic dyes with large solvent-dependent Stokes shifts
J. Chem. Phys. Lett. 8, 1958 – 1963 (2018) Abstract  PDF Supporting info

202. L.G. Dodson, J.D. Savee, S. Gozem, L. Shen, A.I. Krylov, C.A. Taatjes, D.L. Osborn, and M. Okumura
Vacuum ultraviolet photoionization cross section of the hydroxyl radical
J. Chem. Phys. 148, 184302 (2018) Abstract  PDF 

201. A. Barrozo, M. Y. El-Naggar, and A.I. Krylov
Distinct electron conductance regimes in bacterial decaheme cytochromes
Angew. Chem. Int. Ed. 57, 6805 – 6809 (2018) Abstract  PDF Supporting info

200. 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
The Astrophysical Journal 860, 108 (2018) Abstract  PDF 

199. W. Skomorowski, S. Gulania, and A.I. Krylov
Bound and continuum-embedded states of cyanopolyyne anions
Phys. Chem. Chem. Phys. 20, 4805 – 4817 (2018) Abstract  PDF Supporting info

198. S. Mewes, F. Plasser, A.I. Krylov, and A. Dreuw
Benchmarking excited-state calculations using exciton properties
J. Chem. Theo. Comp. 14, 710 – 725 (2018) Abstract  PDF 

197. 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. 20, 13095 – 13662 (2018) Abstract  PDF Supporting info

196. 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 122, 3653 – 3664 (2018) Abstract  PDF Supporting info

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. 148, 044103 (2018) Abstract  PDF 

194. N. Orms, D.R. 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. 14, 638 – 648 (2018) Abstract  PDF 

193. A. Luxon, N. Orms, R. Kanters, A.I. Krylov, and C. Parish
An ab initio exploration of the Bergman cyclization
J. Phys. Chem. A 122, 420 – 430 (2018) Abstract  PDF