140. X. Feng, A.V. Luzanov, and A.I. Krylov
Fission of entangled spins: An electronic structure perspective
J. Phys. Chem. Lett. 4, 3845 – 3852 (2013) Abstract  PDF Supporting info

139. E. Epifanovsky, D. Zuev, X. Feng, K. Khistyaev, Y. Shao, and A.I. Krylov
General implementation of resolution-of-identity and Cholesky representations of electron-repulsion integrals within coupled-cluster and equation-of-motion methods: Theory and benchmarks
J. Chem. Phys. 139, 134105 (2013) Abstract  PDF Supporting info

138. S. Gozem, F. Melaccio, R. Lindh, A.I. Krylov, A. Granovsky, C. Angeli, and M. Olivucci
Mapping the excited state potential energy surface of a retinal chromophore model with multireference and EOM-CC methods
J. Chem. Theor. Comp. 9, 4495 – 4506 (2013) Abstract  PDF Supporting info

137. K. Khistyaev, A. Golan, K.B. Bravaya, N. Orms, A.I. Krylov, and M. Ahmed
Proton transfer in nucleobases is mediated by water
J. Phys. Chem. A 117, 6789–6797 (2013) Abstract  PDF Supporting info

136. B.L. Grigorenko, A.V. Nemukhin, I. Polyakov, D. Morozov, and A.I. Krylov
First-principle characterization of the energy landscape and optical spectra of the Green Fluorescent Protein along A-I-B proton transfer route
J. Am. Chem. Soc. 135, 11541–11549 (2013) Abstract  PDF Supporting info

135. E. Epifanovsky, M. Wormit, T. Kus, A. Landau, D. Zuev, K. Khistyaev, P. Manohar, I. Kaliman, A. Dreuw, and A.I. Krylov
New Implementation of high-level correlated methods using a general block-tensor library for high-performance electronic structure calculations
J. Comp. Chem. 34, 2293 – 2309 (2013) Abstract  PDF Supporting info

134. K.B. Bravaya and A.I. Krylov
On the photodetachment from the Green Fluorescent Protein chromophore
J. Phys. Chem. A 117, 11815 – 11822 (2013) Abstract  PDF Supporting info

133. X. Yang, J. Walpita, D. Zhou, H.L. Luk, S. Vyas, R.S. Khnayzer, S.C. Tiwari, K. Diri, C.M. Hadad, F.N. Castellano, A.I. Krylov, and K.D. Glusac
Towards organic photohydrides: Excited-state behavior of 10-methyl-9-phenyl-9,10-dihydroacridine
J. Phys. Chem. B 117, 15290 – 15296 (2013) Abstract  PDF Supporting info

132. B.L. Grigorenko, A.V. Nemukhin, I. Polyakov, and A.I. Krylov
Triple-decker motif for red-shifted fluorescent protein mutants
J. Phys. Chem. Lett. 4, 1743 – 1747 (2013) Abstract  PDF Supporting info

131. K.B. Bravaya, D. Zuev, E. Epifanovsky, and A.I. Krylov
Complex-scaled equation-of-motion coupled-cluster method with single and double substitutions for autoionizing excited states: Theory, implementation, and examples
J. Chem. Phys. 138, 124106 (2013) Abstract  PDF Supporting info

130. D. Ghosh, D. Kosenkov, V. Vanovschi, J. Flick, I. Kaliman, Y. Shao, A.T.B. Gilbert, A.I. Krylov, and L.V. Slipchenko
Effective Fragment Potential method in Q-Chem: A guide for users and developers
J. Comp. Chem. 34, 1060 – 1070 (2013) Abstract  PDF Supporting info

129. S. Gozem, A.I. Krylov, and M. Olivucci
Conical intersection and potential energy surface features of a model retinal chromophore: Comparison of EOM-CC and multireference methods
J. Chem. Theor. Comp 9, 284 – 292 (2013) Abstract  PDF Supporting info

128. S. Naseem, A.D. Laurent, E.C. Carroll, M. Vengris, M. Kumauchi, W.D. Hoff, A.I. Krylov, and D.S. Larsen
Photo-isomerization upshifts the pKa of the photoactive yellow protein chromophore to contribute to photocycle propagation
J. Photochem. Photobiol. A 270, 43 – 52 (2013) 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