175. A.O. Gunina and A.I. Krylov
Probing electronic wave functions of sodium-doped clusters: Dyson orbitals, anisotropy parameters, and ionization cross-sections
J. Phys. Chem. A 120, 9841 – 9856 (2016) Abstract  PDF Supporting info

174. K.D. Nanda and A.I. Krylov
Static polarizabilities for excited states within the spin-conserving and spin-flipping equation-of-motion coupled-cluster singles and doubles formalism: Theory, implementation and benchmarks
J. Chem. Phys. 145, 204116 (2016) Abstract  PDF Supporting info

173. X. Feng, D. Casanova, and A.I. Krylov
Intra- and inter-molecular singlet fission in covalently linked dimers
J. Phys. Chem. C 120, 19070 – 19077 (2016) Abstract  PDF Supporting info

172. M.J. Abplanalp, S. Gozem, A.I. Krylov, C.N. Shingledecker, E. Herbst, and R.I. Kaiser
Formation of interstellar aldehydes and enols - tracers of a cosmic-ray driven non-equilibrium synthesis of complex organic molecules
PNAS 113, 7727 – 7732 (2016) Abstract  PDF Supporting info

171. P. Kumar, A. Acharya, D. Ghosh, D. Kosenkov, I. Kaliman, Y. Shao, A.I. Krylov, and L.V. Slipchenko
Extension of the effective fragment potential method to macromolecules
J. Phys. Chem. B 120, 6562 – 6574 (2016) Abstract  PDF Supporting info

170. X. Feng and A.I. Krylov
On couplings and excimers: Lessons from studies of singlet fission in covalently linked tetracene dimers
Phys. Chem. Chem. Phys. 18, 7751 – 7761 (2016) Abstract  PDF Supporting info

169. A.M. Bogdanov, A. Acharya, A. Titelmayer, A.V. Mamontova, K.B. Bravaya, A.B. Kolomeisky, K.A. Lukyanov, and A.I. Krylov
Turning on and off photoinduced electron transfer in fluorescent proteins by pi-stacking, halide binding, and Tyr145 mutations
J. Am. Chem. Soc. 138, 4807 – 4817 (2016) Abstract  PDF Supporting info

168. T.-C. Jagau and A.I. Krylov
Characterizing metastable states beyond energies and lifetimes: Dyson orbitals and transition dipole moments
J. Chem. Phys. 144, 054113 (2016) Abstract  PDF Supporting info

167. J. Brabec, C. Yang, E. Epifanovsky, A.I. Krylov, and E. Ng
Reduced-cost sparsity-exploiting algorithm for solving coupled-cluster equations
J. Comp. Chem. 37, 1059 – 1067 (2016) Abstract  PDF 

166. N.V. Korovina, S. Das, Z. Nett, X. Feng, J. Joy, A.I. Krylov, S.E. Bradforth, and M.E. Thompson
Singlet Fission in a covalently linked cofacial alkynyltetracene dimer
J. Am. Chem. Soc. 138, 617 – 627 (2016) Abstract  PDF Supporting info

165. D. Casanova and A.I. Krylov
Quantifying local excitation, charge resonance, and multiexciton character in correlated wave functions of multichromophoric systems
J. Chem. Phys. 144, 014102 (2016) Abstract  PDF