CURRICULUM VITAE

Anna I. Krylov

Department of ChemistryUniversity of Southern California, Los Angeles, CA 90089-0482

tel: (213)740-4929; e-mail: krylov@usc.eduhome pages: http://iopenshell.usc.edu

DOB: May 6, 1967Citizenships: U.S.A., Israel, Russia.

Education:

1996 Department of Physical Chemistry, The Hebrew University of Jerusalem, IsraelPh.D. in Physical Chemistry (summa cum laude)Thesis: ”Dynamics of Reactions in Molecular Solids”Advisor: R.B. Gerber

1990 Department of Chemistry, Moscow State University, RussiaB.S. & M.S. in Chemistry (with honors)Thesis: ”Simulations of Vibrational Matrix Shifts in Small Molecules embedded inRare Gas Matrices”Advisors: A.V. Nemukhin, V.I. Pupyshev, N.F. Stepanov

Professional Experience:

2018-2019 Visiting Professor: Hamburg (Germany), Mainz (Germany), Groningen (Nether-lands), Donostia (Spain)

2016- Gabilan Distinguished Professor of Science and Engineering, USC

2008- Professor of Chemistry, Department of Chemistry, USC

Summer 2013 Visiting Professor, Mainz, Germany

Spring 2012 Visiting Professor, Heidelberg, Germany

Summer 2011 Visiting Professor, JILA, University of Colorado, Boulder

Fall 2008 Visiting Professor, Institute of Mathematics and Its Applications, University of Min-nesota, Minneapolis

2004-2008 Associate Professor, Department of Chemistry, USC

2005 Visiting Professor, Department of Chemistry, California Institute of Technology

1998-2004 Assistant Professor, Department of Chemistry, USC

1996-1998 Research Associate with M. Head-Gordon, Department of Chemistry, University ofCalifornia, Berkeley

Professional A�liations:

Interamerican Photochemical Society (since 2014), American Association for Advancement of Science(since 2012), World Association of Theoretical and Computational Chemists (since 2011), American Phys-ical Society (since 2006), American Chemical Society (since 1999).

Anna I. Krylov

Awards and Honors: Simons Fellow in Theoretical Physics (2018); Mildred Dresselhaus Award (CUI,Hamburg, 2018); Mainz Guestpro↵ership (Mainz, 2018); Hanna Reisler Mentoring Award, WiSE, USC(2017); Phi Kappa Phi Faculty Recognition Award, USC (2016); Elected Member, International Academyof Quantum Molecular Science (2015); Fellow, American Chemical Society (2015); INSIGHT Into DiversityInspiring Women in STEM Award (2015); Melon Mentoring Award, USC (2013); Coulson Lecturer, UGA(2013); Lowdin Lecturer, Uppsala (2012); Fellow, American Association for the Advancement of Science(2012); ACS Physical Chemistry Division Award in Theoretical Chemistry (2012); Bessel Research Award,Humboldt Foundation (2011); Fellow, American Physical Society (2011); Agnes Fay Morgan ResearchAward, Iota Sigma Pi National Honor Society (2007); Dirac Medal, World Association of Theoretical andComputational Chemists (2006); Alfred P. Sloan Research Fellowship Award (2003); CAREER Award,National Science Foundation (2001); Camille and Henry Dreyfus New Faculty Award (1998); LandauPrize in Chemistry for outstanding Ph.D. dissertation in Israel (1998); Michael Kennedy-Leigh Prize foroutstanding Ph.D. research (1997); Ph.D. summa cum laude (1996); Fulbright Postdoctoral Grant, declined(1996); Fritz Haber Research Center Award for outstanding graduate research (1995); Israel ChemicalSociety Prize for outstanding graduate research in chemistry (1995); M.S. diploma with honors (1990).

Professional activities: Associate Editor, Physical Chemistry - Chemical Physics, Associate Editor,WIREs Computational Molecular Science, Guest Editor (with S. Matsika) of the Special Issue of Chemi-cal Reviews on “Theoretical Modeling of Excited-state Processes”; Advisory Board, The Hamburg Centerfor Ultrafast Imaging (former); Editorial Board member, Physical Chemistry - Chemical Physics, WIREsComputational Molecular Science, Annual Reviews in Physical Chemistry (former); EAB member, Inter-national Journal of Quantum Chemistry, Journal of Chemical Physics (former), Chemical Physics Letters(former), Journal of Physical Chemistry A (former), Journal of Physical Chemistry Letters (former); Guesteditor for a special issue (Prof. Benny Gerber Festschrift) of Journal of Physical Chemistry A; Board ofDirectors, World Association of Theoretical and Computational Chemists (WATOC); Board of Directors,International Society of Theoretical Chemical Physics; Board of Directors, Q-CHEM, Inc.Co-organizer, Dynamics of Molecular Collisions (2021); ICTP-IAEA School and Workshop on FundamentalMethods for Atomic, Molecular and Materials Properties in Plasma Environments (2018); ACS Sympo-sium on High-Performance Computing (2018); Organizer, Workshop on Core Software Blocks in QuantumChemistry: Tensors and Integrals (2017); Workshop on High-Performance Tensor Software for ScientificComputing (2013); Co-organizer, Telluride Workshop on Electronic Resonances (2015, 2017); TellurideWorkshop on Coupled-Cluster Theory (2015, 2017); ACS Symposium Honoring Benny Gerber (2014);Gordon Research Conference on Molecular Energy Transfer (2009); Electronic Structure Workshop for theInstitute of Mathematics and its Applications, Minneapolis (2008); ACS Symposium on Potential EnergySurfaces (2005); ACS Symposium on Bond-Breaking Methods (2003).Scientific Committee, ISTCP (2011, 2016, 2019); TACC-2016, Seattle.Advisory Board, Women in Science and Engineering (WISE), USC (former); Chair of the Theory Sub-division of Physical Chemistry Division of ACS (former); Member-at-Large, Executive Committee of theDivision of Chemical Physics, APS (former); Head of Physical/Theoretical Division, Department of Chem-istry, USC (former).

Research Areas: Quantum chemistry; electronic structure methodology; electron correlation; excitedstates; electronic resonances; photoionization/photodetachment; non-adiabatic and spin-forbidden pro-cesses; charge and electron transfer; electronic structure, spectroscopy, and reactivity of open-shell systems;radicals; diradicals; triradicals; electronically excited and open-shell species in combustion, solar energyapplications, and biology; fluorescent proteins.

Anna I. Krylov

Publications (in reverse chronological order)

Reviews, feature articles, and book chapters

1. T.-C. Jagau, K.B. Bravaya, A.I. Krylov, Extending Quantum Chemistry of Bound States toElectronic Resonances, Ann. Rev. Phys. Chem. 68 525-553 (2017).

2. A.I. Krylov, The Quantum Chemistry of Open-Shell Species, Reviews in Comp. Chemistry 30151-224 (2017).

3. A. Acharya, A.M. Bogdanov, K.B. Bravaya, B.L. Grigorenko, A.V. Nemukhin, K.A. Lukyanov,A.I. Krylov, Photoinduced Chemistry in Fluorescent Proteins: Curse or Blessing?, Chem. Re-views 117 758-795 (2017); Special Issue on Light Harvesting.

4. K.B. Bravaya, B.L. Grigorenko, A.V. Nemukhin, A.I. Krylov, Quantum Chemistry BehindBioimaging: Insights from Ab Initio Studies of Fluorescent Proteins and Their Chromophores,Acc. Chem. Res. 45 265-275 (2012).

5. A.I. Krylov, Equation-of-Motion Coupled-Cluster Methods for Open-Shell and ElectronicallyExcited Species: The Hitchhiker’s Guide to Fock Space, Ann. Rev. Phys. Chem. 59 433-462(2008).

6. A.I. Krylov, The Spin-Flip Equation-of-Motion Coupled-Cluster Electronic Structure Method fora Description of Excited States, Bond-Breaking, Diradicals, and Triradicals, Acc. Chem. Res.39 83-91 (2006).

7. A.I. Krylov, Triradicals, J. Phys. Chem. A 109 10638-10645 (2005).

Original research papers (refereed journals)

1. M.L. Vidal, X. Feng, E. Epifanovski, A.I. Krylov, and S. Coriani, A New and E�cient Equation-of-Motion Coupled-Cluster Framework for Core-Excited and Core-Ionized States, J. Chem.Theo. Comp. submitted (2018).

2. M. Farag and A.I. Krylov, Singlet Fission in Perylenediimide Dimers, J. Phys. Chem. Csubmitted (2018).

3. K. Nanda and A. I. Krylov, The E↵ect of Polarizable Environment on Two-Photon AbsorptionCross Sections Characterized by the Equation-of-Motion Coupled-Cluster Singles and DoublesMethod Combined with the E↵ective Fragment Potential Approach, J. Chem. Phys. in press(2018).

4. P. Nijjar, A.I. Krylov, O.V. Prezhdo, A.F. Vilesov, C. Wittig, The Conversion of He(23S) toHe2(a3⌃+) in Liquid Helium, J. Phys. Chem. Lett. 9 6017-6023 (2018).

5. K.D. Nanda, A.I. Krylov, J. Gauss, Communication: The Pole Structure of the DynamicalPolarizability Tensor in Equation-of-Motion Coupled-Cluster Theory, J. Chem. Phys. 149141101 (2018).

6. W. Skomorowski and A.I. Krylov, Real and Imaginary Excitons: Making Sense of ResonanceWavefunctions by Using Reduced State and Transition Density Matrices, J. Phys. Chem. Lett.9 4101-4108 (2018).

7. S. Xu, A. Barrozo, L.M. Tender, A.I. Krylov, M.Y. El-Naggar, Multiheme Cytochrome MediatedRedox Conduction through Shewanella Oneidensis MR-1 Cells, J. Am. Chem. Soc. 140 10085-10089 (2018).

8. B. Samanta, S. Sutradhar, R. Fernando, A.I. Krylov, H. Reisler, Electronic Structure andRydberg-Core Interactions in Hydroxycarbene and Methylhydroxycarbene, J. Phys. Chem. A122 6176-6182 (2018); Bill Jackson Festschrift.

9. N.V. Korovina, J. Joy, X. Feng, C. Feltenberger, A.I. Krylov, S.E. Bradforth, M.E. Thompson,Linker-Dependent Singlet Fission in Tetracene Dimers, J. Am. Chem. Soc. 140 10179-10190(2018).

10. P. Pokhilko, E. Epifanovskii, and A.I. Krylov, Double Precision is not Needed for Many-BodyCalculations: Emergent Conventional Wisdom, J. Chem. Theo. Comp. 14 4088-4096 (2018).

11. A. Bergantini, M.J. Abplanalp, P. Pokhilko, A.I. Krylov, C.N. Shingledecker, E. Herbst, R.I.Kaiser, A Combined Experimental and Theoretical Study on the Formation of InterstellarPropylene Oxide (CH3CHCH2O) — a Chiral Molecule, Astrophys. J. 860 108 (2018).

12. A. Barrozo, M. Y. El-Naggar, and A.I. Krylov, Distinct Electron Conductance Regimes inBacterial Decaheme Cytochromes, Angew. Chem. Int. Ed. 57 6805-6809 (2018).

13. 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).

14. B. Hirshberg, R.B. Gerber, and A.I. Krylov Autocorrelation of Electronic Wave-Functions: ANew Approach for Describing the Evolution of Electronic Structure in the Course of Dynamics,Mol. Phys. 116 2512-2523 (2018); Michael Baer Festschrift.

15. Yu. G. Ermakova, T. Sen, Yu. A. Bogdanova, A. Yu. Smirnov, N. S. Baleeva, A. I. Krylov, andM. S. Baranov, Pyridinium Analogues of Green Fluorescent Protein Chromophore: FluorogenicDyes with Large Solvent-Dependent Stokes Shifts, J. Chem. Phys. Lett. 9 1958-1963 (2018)

16. W. Skomorowski, S. Gulania, Anna I. Krylov, Bound and Continuum-Embedded States ofCyanopolyyne Anions, Phys. Chem. Chem. Phys. 20 4805-4817 (2018).

17. S. Mewes, F. Plasser, A.I. Krylov, A. Dreuw, Benchmarking Excited-State Calculations UsingExciton Properties, J. Chem. Theo. Comp. 14 710-725 (2018).

18. N. Orms and A.I. Krylov, Singlet-Triplet Energy Gaps and the Degree of Diradical Characterin Binuclear Copper Molecular Magnets Characterized by Spin-Flip Density Functional Theory,Phys. Chem. Chem. Phys. 20 13095-13662 (2018).

19. N. Orms and A.I. Krylov,Modeling Photoelectron Spectra of CuO, Cu2O, and CuO2 Anions withEquation-of-Motion Coupled-Cluster Methods: An Adventure in Fock Space, J. Phys. Chem. A122 3653-3664c(2018).

20. A. Luxon, N. Orms, R. Kanters, A.I. Krylov, C. Parish, An Ab Initio Exploration of theBergman Cyclization, J. Phys. Chem. A 122 420-430 (2018).

21. S. Faraji, S. Matsika, 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).

22. N. Orms, D. Rehn, A. Dreuw, A.I. Krylov, Characterizing Bonding Patterns in Diradicals andTriradicals by Density-Based Wave Function Analysis: A Uniform Approach, J. Chem. Theo.Comp. 14 638-648 (2018).

23. J. Lyle, O. Wedig, S. Gulania, A.I. Krylov, R. Mabbs, Channel Branching Ratios in CH2CN�

Photodetachment: Rotational Structure and Vibrational Energy Redistribution in Autodetach-ment, J. Chem. Phys. 147 234309 (2017).

24. M. Khrenova, I. Polyakov, B.L. Grigorenko, A.I. Krylov, A.V. Nemukhin, Improving the Designof the Triple-Decker Motif in Red Fluorescent Proteins, J. Phys. Chem. B. 121 10602-10609(2017).

25. E. Hossain, S.M. Deng, S. Gozem, A.I. Krylov, X.-B. Wang, P.G. Wenthold, PhotoelectronSpectroscopy Study of Quinonimides, J. Am. Chem. Soc. 139 11138-11148 (2017).

26. K.D. Nanda and A.I. Krylov, Visualizing the Contributions of Virtual States to Two-PhotonAbsorption Cross-Sections by Natural Transition Orbitals of Response Transition Density Ma-trices, J. Phys. Chem. Lett. 8 3256-3265 (2017).

27. A. Sadybekov and A.I. Krylov, Coupled-Cluster Based Approach for Core-Level States in Con-densed Phase: Theory and Application to Di↵erent Protonated Forms of Aqueous Glycine, J.Chem. Phys. 147 014107 (2017).

28. K.D. Nanda and A.I. Krylov, E↵ect of the Diradical Character on Static Polarizabilities andTwo-Photon Absorption Cross-Sections: A Closer Look with Spin-Flip Equation-of-MotionCoupled-Cluster Singles and Doubles Method, J. Chem. Phys. 146 224103 (2017).

29. B.L. Grigorenko, A.I. Krylov, A.V. Nemukhin, Molecular Modeling Clarifies the Mechanism ofChromophore Maturation in the Green Fluorescent Protein, J. Am. Chem. Soc. 139 10239-10249 (2017).

30. M. de Wergifosse, C.G. Elles, A.I. Krylov, Two-Photon Absorption Spectroscopy of Stilbene andPhenanthrene: Excited-State Analysis and Comparison with Ethylene and Toluene, J. Chem.Phys. 146 174102 (2017).

31. M. de Wergifosse, A.L. Houk, A.I. Krylov, C.G. Elles, Two-Photon Absorption Spectroscopy oftrans-Stilbene, cis-Stilbene, and Phenanthrene: Theory and Experiment, J. Chem. Phys. 146144305 (2017).

32. S. Xu, J. Smith, S. Gozem, A.I. Krylov, 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).

33. K.Z. Ibrahim, E. Epifanovsky, S. Williams, A.I. Krylov, Cross-Scale E�cient Tensor Con-tractions for Coupled-Cluster Computations through Multiple Programming Model Backends, J.Parallel Distrib. Comput. 106 92-105 (2017).

34. S. Manzer, E. Epifanovsky, A.I. Krylov, M. Head-Gordon, A General Sparse Tensor Frameworkfor Electronic Structure Theory, J. Chem. Theo. Comp. 13 1108-1116 (2017).

35. E.S.S. Iyer, A. Sadybekov, O. Lioubashevski, A.I. Krylov, S. Ruhman, Rewriting the Story ofExcimer Formation in Liquid Benzene, J. Phys. Chem. A 121 1962-1975 (2017).

36. 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 BasisFunctions on a Single Compute Node, J. Comp. Chem. 38 842-853 (2017).

37. 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 1209841-9856 (2016); Mark Gordon Festschrift.

38. K.D. Nanda and A.I. Krylov, Static Polarizabilities for Excited States within the Spin-Conservingand Spin-Flipping Equation-of-Motion Coupled-Cluster Singles and Doubles Formalism: The-ory, Implementation, and Benchmarks, J. Chem. Phys. 145 204116 (2016).

39. X. Feng, D. Casanova, A.I. Krylov, Intra- and Inter-Molecular Singlet Fission in CovalentlyLinked Dimers, J. Phys. Chem. C 120 19070-19077 (2016)

40. M.J. Abplanalp, S. Gozem, A.I. Krylov, C.N. Shingledecker, E. Herbst, R.I. Kaiser, Forma-tion of Interstellar Aldehydes and Enols — Tracers of a Cosmic-Ray Driven Non-EquilibriumSynthesis of Complex Organic Molecules, Proc. Nat. Acad. Sci. 113 7727-7732 (2016).

41. P. Kumar, A. Acharya, D. Ghosh, D. Kosenkov, I. Kaliman, Y. Shao, A.I. Krylov, and L.V.Slipchenko, Extension of the E↵ective Fragment Potential Method to Macromolecules, J. Phys.Chem. B 120 6562-6574 (2016).

42. A.M. Bogdanov, A. Acharya, A.V. Titelmayer, A.V. Mamontova, K.B. Bravaya, A.B. Kolomeisky,K.A. Lukyanov, A.I. Krylov, Turning on and o↵ Photoinduced Electron Transfer in Fluores-cent Proteins by ⇡-Stacking, Halide Binding, and Tyr145 Mutations, J. Am. Chem. Soc. 1384807-4817 (2016).

43. X. Feng and A.I. Krylov, On Couplings and Excimers: Lessons from Studies of Singlet Fissionin Covalently Linked Tetracene Dimers, Phys. Chem. Chem. Phys. 18 7751-7761 (2016).

44. 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).

45. J. Brabec, C. Yang, E. Epifanovsky, A.I. Krylov, E. Ng, Reduced-Cost Sparsity-ExploitingAlgorithm for Solving Coupled-Cluster Equations, J. Comp. Chem. 37 1059-1067 (2016).

46. N.V. Korovina, S. Das, Z. Nett, X. Feng, J. Joy, A.I. Krylov, S.E. Bradforth, M.E. Thompson,Singlet Fission in a Covalently Linked Cofacial Alkynyltetracene Dimer, J. Am. Chem. Soc.138 617-627 (2016).

47. D. Casanova and A.I. Krylov, Quantifying Local Excitation, Charge Resonance, and Multiex-citon Character in Correlated Wave Functions of Multichromophoric Systems, J. Chem. Phys.144 014102 (2016).

48. S. Gozem, A.O. Gunina, T. Ichino, D.L. Osborn, J.F. Stanton, A.I. Krylov, PhotoelectronWave Function in Photoionization: Plane Wave or Coulomb Wave?, J. Phys. Chem. Lett. 64532-4540 (2015).

49. E. Epifanovsky, K. Klein, S. Stopkowicz, J. Gauss, and A.I. Krylov, Spin-Orbit Couplings withinthe Equation-of-Motion Coupled-Cluster Framework: Theory, Implementation, and BenchmarkCalculations, J. Chem. Phys. 143 064102 (2015).

50. S. Xu, S. Gozem, A.I. Krylov, C.R. Christopher, J.M. Weber Ligand Influence on the ElectronicSpectra of Bipyridine-Cu(I) Complexes, Phys. Chem. Chem. Phys. 17 31938-31946 (2015).

51. S. Faraji and A.I. Krylov, On the Nature of an Extended Stokes Shift in the mPlum FluorescentProtein, J. Phys. Chem. B 119 13052-13062 (2015).

52. T.-C. Jagau, D.B. Dao, N.S. Holtgrewe, A.I. Krylov, R. Mabbs, Same but Di↵erent: Dipole-Stabilized Shape Resonances in CuF� and AgF�, J. Phys. Chem. Lett. 6 2786-2793 (2015).

53. A.V. Luzanov, D. Casanova, X. Feng, A.I. Krylov, Quantifying Charge Resonance and Multi-exciton Character in Coupled Chromophores by Charge and Spin Cumulant Analysis, J. Chem.Phys. 142 224104 (2015).

54. B.L. Grigorenko, A.V. Nemukhin, I.V. Polyakov, M.G. Khrenova, A.I. Krylov, A Light-InducedReaction with Oxygen Leads to Chromophore Decomposition and Irreversible Photobleaching inGFP-type Proteins, J. Phys. Chem. B. 119 5444-5452 (2015).

55. K. Nanda and A.I. Krylov, Two-Photon Absorption Cross Sections within Equation-of-MotionCoupled-Cluster Formalism Using Resolution-of-the-Identity and Cholesky Decomposition Rep-resentations: Theory, Implementation, and Benchmarks, J. Chem. Phys. 142 064118 (2015).

56. J. Lazzari-Dean, A.I. Krylov, and K.B. Bravaya, The E↵ects of Resonance Delocalization andthe Extent of Pi-System on Ionization Energies of Model Fluorescent Proteins Chromophores,Int. J. Quant. Chem. 115 1258-1264 (2015); special issue “FemEx — Female Excellence inTheoretical and Computational Chemistry”.

57. D. Zuev, E. Vecharynski, C. Yang, N. Orms, A.I. Krylov, New Algorithms for Iterative Matrix-Free Eigen-Solvers in Quantum Chemistry, J. Comp. Chem. 36 273-284 (2015).

58. X. Feng, A.B. Kolomeisky, A.I. Krylov, Dissecting the E↵ect of Morphology on the Rates ofSinglet Fission: Insights from Theory, J. Phys. Chem. C 118 19608-19617 (2014).

59. S. Matsika, X. Feng, A.V. Luzanov, A.I. Krylov, What We Can Learn from the Norms ofOne-Particle Density Matrices, and What We Can’t, J. Phys. Chem. A 118 5188-5195 (2014);David Yarkony Festschrift.

60. T.-C. Jagau and A.I. Krylov, Complex Absorbing Potential Equation-of-Motion Coupled-ClusterMethod Yields Smooth and Internally Consistent Potential Energy Surfaces and Lifetimes forMolecular Resonances, J. Phys. Chem. Lett. 5 3078-3085 (2014).

61. Y. Shao, Z. Gan, E. Epifanovsky, A.T.B. Gilbert, M. Wormit, J. Kussmann, A.W. Lange, A.Behn, J. Deng, X. Feng, D. Ghosh, M. Goldey, P.R. Horn, L.D. Jacobson, I. Kaliman, R.Z.Khaliullin, T. Kus, A. Landau, J. Liu, E.I. Proynov, Y.M. Rhee, R.M. Richard, M.A. Rohrdanz,R.P. Steele, E.J. Sundstrom, H.L. Woodcock III, P.M. Zimmerman, D. Zuev, B. Albrecht, E.Alguires, B. Austin, G.J.O. Beran, Y.A. Bernard, E. Berquist, K. Brandhorst, K.B. Bravaya,S.T. Brown, D. Casanova, C.-M. Chang, Y. Chen, S.H. Chien, K.D. Closser, D.L. Crittenden,M. Diedenhofen, R.A. DiStasio Jr., H. Do, A.D. Dutoi, R.G. Edgar, S. Fatehi, L. Fusti-Molnar,A. Ghysels, A. Golubeva-Zadorozhnaya, J. Gomes, M.W.D. Hanson-Heine, P.H.P. Harbach,A.W. Hauser, E.G. Hohenstein, Z.C. Holden, T.-C. Jagau, H. Ji, B. Kaduk, K. Khistyaev,J. Kim, J. Kim, R.A. King, P. Klunzinger, D. Kosenkov, T. Kowalczyk, C.M. Krauter, K.U.Laog, A. Laurent, K.V. Lawler, S.V. Levchenko, C.Y. Lin, F. Liu, E. Livshits, R.C. Lochan, A.Luenser, P. Manohar, S.F. Manzer, S.-P. Mao, N. Mardirossian, A.V. Marenich, S.A. Maurer,N.J. Mayhall, C.M. Oana, R. Olivares-Amaya, D.P. O’Neill, J.A. Parkhill, T.M. Perrine, R.

Peverati, P.A. Pieniazek, A. Prociuk, D.R. Rehn, E. Rosta, N.J. Russ, N. Sergueev, S.M.Sharada, S. Sharmaa, D.W. Small, A. Sodt, T. Stein, D. Stuck, Y.-C. Su, A.J.W. Thom,T. Tsuchimochi, L. Vogt, O. Vydrov, T. Wang, M.A. Watson, J. Wenzel, A. White, C.F.Williams, V. Vanovschi, S. Yeganeh, S.R. Yost, Z.-Q. You, I.Y. Zhang, X. Zhang, Y. Zhou, B.R.Brooks, G.K.L. Chan, D.M. Chipman, C.J. Cramer, W.A. Goddard III, M.S. Gordon, W.J.Hehre, A. Klamt, H.F. Schaefer III, M.W. Schmidt, C.D. Sherrill, D.G. Truhlar, A. Warshel,X. Xu, A. Aspuru-Guzik, R. Baer, A.T. Bell, N.A. Besley, J.-D. Chai, A. Dreuw, B.D. Dunietz,T.R. Furlani, S.R. Gwaltney, C.-P. Hsu, Y. Jung, J. Kong, D.S. Lambrecht, W.Z. Liang, C.Ochsenfeld, V.A. Rassolov, L.V. Slipchenko, J.E. Subotnik, T. Van Voorhis, J.M. Herbert,A.I. Krylov, P.M.W. Gill, and M. Head-Gordon, Advances in Molecular Quantum ChemistryContained in the Q-Chem 4 Program Package, Mol. Phys. 113 184-215 (2015).

62. S. Gozem, F. Melaccio, A. Valentini, M. Filatov, M. Huix-Rotllant, N. Ferre, L.M. Frutos, C.Angeli, A.I. Krylov, A.A. Granovsky, R. Lindh, M. Olivucci, Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at aConical Intersection, J. Chem. Theor. Comp. 10 3074-3084 (2014).

63. D. Zuev, T.-C. Jagau, K.B. Bravaya, E. Epifanovsky, Y. Shao, E. Sundstrom, M. Head-Gordon,A.I. Krylov, Complex Absorbing Potentials within EOM-CC family of methods: Theory, Imple-mentation, and Benchmarks, J. Chem. Phys. 141 024102 (2014).

64. A.B. Kolomeisky, X. Feng, A.I. Krylov, A Simple Kinetic Model for Singlet Fission: A Role ofElectronic and Entropic Contributions to Macroscopic Rates, J. Phys. Chem. C 118 5188-5195(2014).

65. R.B. Vegh, K.B. Bravaya, D.A. Bloch, A.S. Bommarius, L.M. Tolbert, M. Verkhovsky, A.I.Krylov, K.M. Solntsev, Chromophore Photoreduction in Red Fluorescent Proteins is Responsiblefor Bleaching and Phototoxicity, J. Phys. Chem. B 118 4527-4534 (2014).

66. T.-C. Jagau, K.B. Bravaya, E. Epifanovsky, A.I. Krylov, A Fresh Look at Resonances andComplex Absorbing Potentials: Density Matrix Based Approach, J. Phys. Chem. Lett. 5310-315 (2014).

67. X. Feng, A.V. Luzanov, and A.I. Krylov, Fission of Entangled Spins: An Electronic StructurePerspective, J. Phys. Chem. Lett. 4 3845-3852 (2013).

68. E. Epifanovsky, D. Zuev, X. Feng, K. Khistyaev, Y. Shao, and A.I. Krylov, General Implemen-tation of Resolution-of-Identity and Cholesky Representations of Electron-Repulsion Integralswithin Coupled-Cluster and Equation-of-Motion Methods: Theory and Benchmarks, J. Chem.Phys. 139 134105 (2013).

69. K. Khistyaev, A. Golan, K.B. Bravaya, N. Orms, A.I. Krylov, and M. Ahmed, Proton Transferin Nucleobases is Mediated by Water, J. Phys. Chem. A 117 6789-6797 (2013).

70. B. Hirshberg and R.B. Gerber, and A.I. Krylov, Calculations Predict a Stable Molecular Crystalof N8, Nature Chem. 6 52-56 (2014).

71. 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 withMultireference and EOM-CC Methods, J. Chem. Theor. Comp. 9, 4495-4506 (2013).

72. B.L. Grigorenko, A.V. Nemukhin, I. Polyakov, D. Morozov, and A.I. Krylov, First-PrincipleCharacterization of the Energy Landscape and Optical Spectra of the Green Fluorescent ProteinAlong A!I!B Proton Transfer Route, J. Am. Chem. Soc. 135 11541-11549 (2013).

73. E. Epifanovsky, M. Wormit, T. Kus, A. Landau, D. Zuev, K. Khistyaev, P. Manohar, I. Kali-man, A. Dreuw, A.I. Krylov, New Implementation of High-Level Correlated Methods Usinga General Block-Tensor Library for High-Performance Electronic Structure Calculations, J.Comp. Chem. 34 2293-2309 (2013).

74. K.B. Bravaya and A.I. Krylov, On the Photodetachment from the Green Fluorescent ProteinChromophore, J. Phys. Chem. A 117 11815-11822 (2013). Curt Wittig Festschrift.

75. 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 11715290-15296 (2013).

76. 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).

77. K.B. Bravaya, D. Zuev, E. Epifanovsky, and A.I. Krylov, Complex-Scaled Equation-of-MotionCoupled-Cluster Method with Single and Double Substitutions for Autoionizing Excited States:Theory, Implementation, and Examples, J. Chem. Phys. 138 124106 (2013).

78. D. Ghosh, D. Kosenkov, V. Vanovschi, J. Flick, I. Kaliman, Y. Shao, A.T. B. Gilbert, A.I.Krylov, and L.V. Slipchenko, E↵ective Fragment Potential Method in Q-Chem: A Guide forUsers and Developers J. Comp. Chem. 34 1060-1070 (2013).

79. S. Gozem, A.I. Krylov, and M. Olivucci, Conical Intersection and Potential Energy Surface Fea-tures of a Model Retinal Chromophore: Comparison of EOM-CC and Multireference Methods,J. Chem. Theor. Comp. 9 284-292 (2013).

80. S. Naseem, A.D. Laurent, E.C. Carroll, M. Vengris, M. Kumauchi, W.D. Ho↵, A.I. Krylov, andD.S. Larsen, Photo-Isomerization Upshifts the pKa of the Photoactive Yellow Protein Chro-mophore to Contribute to Photocycle Propagation, J. Photochem. Photobiol. A 270 43-52(2013).

81. K.B. Bravaya, E. Epifanovsky, and A.I. Krylov, Four Bases Score a Run: Ab Initio CalculationsQuantify a Cooperative E↵ect of H-bonding and Pi-Stacking on Ionization Energy of Adeninein the AATT Tetramer, J. Phys. Chem. Lett. 3 2726-2732 (2012).

82. A.D. Laurent, V.A. Mironov, P.P. Chapagain, A.V. Nemukhin, and A.I. Krylov, ExploringStructural and Optical Properties of Fluorescent Proteins by Squeezing: Modeling High-PressureE↵ects on the mStrawberry and mCherry Red Fluorescent Proteins J. Phys. Chem. B 11612426-12440 (2012).

83. D. Ghosh, A. Acharya, S.C. Tiwari, and A.I. Krylov, Towards Understanding the Redox Proper-ties of Model Chromophores from the Green Fluorescent Protein Family: An Interplay BetweenConjugation, Resonance Stabilization, and Solvent E↵ects, J. Phys. Chem. B 116 12398-12405(2012).

84. T. Kus and A. I. Krylov, De-perturbative Corrections for Charge-Stabilized Double IonizationPotential Equation-of-Motion Coupled-Cluster Method, J. Chem. Phys. 136 244109 (2012).

85. Y.A. Bernard, Y. Shao, and A.I. Krylov, General Formulation of Spin-Flip Time-DependentDensity Functional Theory Using Non-Collinear Kernels: Theory, Implementation, and Bench-marks, J. Chem. Phys. 136 204103 (2012).

86. D. Ghosh, A. Roy, R. Seidel, B. Winter, S.E. Bradforth, and A.I. Krylov, A First-PrincipleProtocol for Calculating Ionization Energies and Redox Potentials of Solvated Molecules andIons: Theory and Application to Aqueous Phenol and Phenolate, J. Phys. Chem. B 1167269-7280 (2012).

87. J. Fine, K. Diri, A.I. Krylov, C. Nemirow, Z. Lu, and C. Wittig, Electronic Structure of Tris(2-phenylpyridine)iridium: Electronically Excited and Ionized States, Mol. Phys. 110 1849-1862(2012); Dudley Herschbach Festschrift.

88. C. Nemirow, J. Fine, Z. Lu, K. Diri, A.I. Krylov, and C. Wittig, Photoionization of Tris(2-phenylpyridine)iridium, Mol. Phys. 110 189-1908 (2012); Dudley Herschbach Festschrift.

89. A.I. Krylov and P.M.W. Gill, Q-Chem: An Engine for Innovation, WIREs Comput. Mol. Sci.3 317-326 (2013).

90. B.L. Grigorenko, A.V. Nemukhin, D.I. Morozov, I.V. Polyakov, K.B. Bravaya, and A.I. Krylov,Towards Molecular-Level Characterization of Photoinduced Decarboxylation of the Green Flu-orescent Protein: Accessibility of the Charge-Transfer States, J. Chem. Theor. Comp. 81912-1920 (2012).

91. E. Kamarchik, C. Rodrigo, J.M. Bowman, H. Reisler, A. I. Krylov, Overtone-Induced Dissoci-ation and Isomerization Dynamics of the Hydroxymethyl Radical (CH2OH and CD2OH). PartI: A Theoretical Study, J. Chem. Phys. 136 084304 (2012).

92. A. Golan, K.B. Bravaya, R. Kudirka, O. Kostko, S.R. Leone, A.I. Krylov, and M. Ahmed,Ionization of Dimethyluracil Dimers Leads to Facile Proton Transfer in the Absence of H-bonds,Nature Chemistry 4 323-329 (2012).

93. K.B. Bravaya, O.M. Subach, N. Korovina, V.V. Verkhusha, and A.I. Krylov, An Insight intothe Common Mechanism of the Chromophore Formation in the Red Fluorescent Proteins: TheElusive Blue Intermediate Revealed, J. Am. Chem. Soc. 134 2807-2814 (2012).

94. D. Ghosh, A. Golan, L.K. Takahashi, A.I. Krylov, and M. Ahmed, A VUV Photoionizationand Ab Initio Determination of the Ionization Energy of a Gas Phase Sugar (Deoxyribose), J.Phys. Chem. Lett. 3 97-101 (2012).

95. K. Diri and A.I. Krylov, Electronic States of the Benzene Dimer: A Simple Case of Complexity,J. Phys. Chem. A 116 653-662 (2012).

96. J.C. Marcum, A.I. Krylov, and J.M.Weber, Spectroscopy and Fragmentation of Under-CoordinatedBromoiridates, J. Phys. Chem. A 115 13482-13488 (2011).

97. D. Zuev, K. Bravaya, M. Makarova, and A.I. Krylov, E↵ect of Microhydration on the ElectronicStructure of the Chromophores of the Photoactive Yellow and Green Fluorescent Proteins, J.Chem. Phys. 135 194304 (2011).

98. K.M. Solntsev, D. Ghosh, O. Amador, M. Josowics, and A.I. Krylov, What Drives the RedoxProperties of Model Green Fluorescence Protein Chromophores?, J. Phys. Chem. Lett. 22593-2597 (2011).

99. T. Kus and A. I. Krylov, Using the Charge Stabilization Technique in the Double IonizationPotential Equation-of-Motion Calculations with Dianion References, J. Chem. Phys. 135084109 (2011).

100. K.B. Bravaya, M. Khrenova, B. Grigorenko, A.V. Nemukhin, and A.I. Krylov, The E↵ect ofProtein Environment on Electronically Excited and Ionized States of the Green FluorescentProtein Chromophore, J. Phys. Chem. B 8 8296-8303 (2011).

101. D. Ghosh, O. Isayev, L.V. Slipchenko, and A.I. Krylov, The E↵ect of Solvation on VerticalIonization Energy of Thymine: From Microhydration to Bulk, J. Phys. Chem. A 115 6028-6038 (2011); special issue in honor of V. Buch.

102. K. Khistyaev, K.B. Bravaya, E. Kamarchik, O. Kostko, M. Ahmed, and A.I. Krylov, The E↵ectof Microhydration on Ionization Energies of Thymine, Faraday Disc. 150 313-330 (2011),Frontiers in Spectroscopy issue.

103. E. Kamarchik and A.I. Krylov, Non-Condon E↵ects in One- and Two-photon Absorption Spec-tra of the Green Fluorescent Protein, J. Phys. Chem. Lett. 2 488-492 (2011).

104. E. Kamarchik, L. Koziol, H. Reisler, J.M. Bowman, and A.I. Krylov, A Roaming PathwayLeads to Unexpected Water+Vinyl Products in C2H4OH Dissociation, J. Phys. Chem. Lett. 13058-3065 (2010).

105. D. Zuev, K.B. Bravaya, T.D. Crawford, R. Lindh, and A.I. Krylov, Electronic Structure of theTwo Isomers of the Anionic Form of p-Coumaric Acid Chromophore, J. Chem. Phys. 134034310 (2011).

106. D. Ghosh, D. Kosenkov, V. Vanovschi, C.F. Williams, J.M. Herbert, M.S. Gordon, M.W.Schmidt, L.V. Slipchenko, and A.I. Krylov, Non-Covalent Interactions in Extended SystemsDescribed by the E↵ective Fragment Potential Method: Theory and Application to NucleobaseOligomers, J. Phys. Chem. A 114 12739-12754 (2010).

107. K.B. Bravaya, O. Kostko, S. Dolgikh, A. Landau, M. Ahmed, and A.I. Krylov, ElectronicStructure and Spectroscopy of Nucleic Acid Bases: Ionization Energies, Ionization-InducedStructural Changes, and Photoelectron Spectra, J. Phys. Chem. A 114 12305-12317 (2010).

108. I. Polyakov, B. Grigorenko, E. Epifanovsky, A.I. Krylov, and A.V. Nemukhin, Potential EnergyLandscape of the Electronic States of the GFP Chromophore in Di↵erent Protonation Forms:Electronic Transition Energies and Conical Intersections J. Chem. Theor. Comput. 6 2377-2387 (2010).

109. M. Khrenova, A.V. Nemukhin, B. Grigorenko, A.I. Krylov, and T. Domratcheva, QuantumChemistry Calculations Provide Support to the Mechanism of the Light-Induced StructuralChanges in the Flavin-Binding Photoreceptor Protein, J. Chem. Theor. Comput. 6 2293-2302 (2010).

110. V. Mozhayskiy, D.J. Goebbert, L. Velarde, A. Sanov, and A.I. Krylov, Electronic Structure andSpectroscopy of Oxyallyl: A Theoretical Study, J. Phys. Chem. A 114 6935-6943 (2010).

111. E. Kamarchik, O. Kostko, J.M. Bowman, M. Ahmed, and A.I. Krylov, Spectroscopic Signaturesof Proton Transfer Dynamics in the Water Dimer Cation, J. Chem. Phys. 132 194311 (2010).

112. E. Epifanovsky, I. Polyakov, B. Grigorenko, A.V. Nemukhin, and A.I. Krylov, The E↵ect ofOxidation on the Electronic Structure of the Green Fluorescent Protein Chromophore, J. Chem.Phys. 132 115104 (2010).

113. B. Karpichev, L. Koziol, K. Diri, H. Reisler, and A.I. Krylov, Electronically Excited and IonizedStates of the CH2CH2OH Radical: A Theoretical Study, J. Chem. Phys. 132 114308 (2010).

114. C.A. Taatjes, D.L. Osborn, T.M. Selby, G. Meloni, A.J. Trevitt, E. Epifanovsky, A.I. Krylov,B. Sirjean, E. Dames, and H. Wang Products of the Benzene + O(3P) Reaction J. Phys. Chem.A 114 3355-3370 (2010).

115. A.A. Zadorozhnaya and A.I. Krylov, Zooming into ⇡-Stacked Manifolds of Nucleobases: IonizedStates of Dimethylated Uracil Dimers J. Phys. Chem. A 114 2001-2009 (2010).

116. O. Kostko, K.B. Bravaya, A.I. Krylov, and M. Ahmed, Ionization of Cytosine Monomer andDimer Studied by VUV Photoionization and Electronic Structure Calculations, Phys. Chem.Chem. Phys. 12 2860-2872 (2010).

117. A.A. Zadorozhnaya and A.I. Krylov, Ionization-Induced Structural Changes in Uracil Dimersand Their Spectroscopic Signatures, J. Chem. Theor. Comput. 6 705-717 (2010).

118. K.B. Bravaya, O. Kostko, M. Ahmed, and A.I. Krylov, The e↵ect of ⇡-Stacking, H-Bonding, andElectrostatic Interactions on the Ionization Energies of Nucleic Acid Bases: Adenine-Adenine,Thymine-Thymine and Adenine-Thymine Dimers, Phys. Chem. Chem. Phys. 12 2292-2307(2010).

119. A. Landau, K. Khistyaev, S. Dolgikh, and A. I. Krylov, Frozen Natural Orbitals for IonizedStates within Equation-of-Motion Coupled-Cluster Formalism, J. Chem. Phys. 132 014109(2010).

120. C.M. Oana, A.I. Krylov, Cross Sections and Photoelectron Angular Distributions in Photode-tachment from Negative Ions Using Equation-of-Motion Coupled-Cluster Dyson Orbitals, J.Chem. Phys. 131 124114 (2009).

121. P.U. Manohar, J.F. Stanton, and A.I. Krylov, Perturbative Triples Correction for the Equation-of-Motion Coupled-Cluster Wave Functions with Single and Double Substitutions for IonizedStates: Theory, Implementation, and Examples, J. Chem. Phys. 131 114112 (2009).

122. L. Koziol, V.A. Mozhayskiy, B.J. Braams, J.M. Bowman, and A. I. Krylov, The TheoreticalPrediction of Infrared Spectra of Trans- and Cis- Hydroxycarbene Calculated Using Full Di-mensional Ab Initio Potential Energy and Dipole Moment Surfaces, J. Phys. Chem. A 1137802-7809 (2009).

123. H. Reisler and A.I. Krylov, Interacting Rydberg and Valence States in Radicals and Molecules:Experimental and Theoretical Studies, Int. Rev. Phys. Chem. 28 267-308 (2009).

124. I. Polyakov, E. Epifanovsky, B. Grigorenko, A.I. Krylov, and A. Nemukhin, Quantum ChemicalBenchmark Studies of the Electronic Properties of the Green Fluorescent Protein Chromophore:II. Cis-trans Isomerization in Water, J. Chem. Theor. Comp. 5 1907-1914 (2009).

125. E. Epifanovsky, I. Polyakov, B. Grigorenko, A. Nemukhin, and A.I. Krylov, Quantum ChemicalBenchmark Studies of the Electronic Properties of the Green Fluorescent Protein Chromophore:I. Electronically Excited and Ionized States of the Anionic Chromophore in the Gas Phase,J.Chem. Theor. Comp. 5 1895-1906 (2009).

126. I. Fedorov, L. Koziol, A.K. Mollner, A.I. Krylov, H. Reisler, Multiphoton Ionization and Disso-ciation of Diazirine: A Theoretical and Experimental Study, J. Phys. Chem. A 113 7412-7421(2009); special issue in honor of R.B. Gerber.

127. P.A. Pieniazek, E.J. Sundstrom, S.E. Bradforth, A.I. Krylov, The Degree of Initial Hole Local-ization/Delocalization in Ionized Water Clusters, J. Phys. Chem. A. 113 4423-4429 (2009);special issue in honor of G. Schatz.

128. V.A. Mozhayskiy, A.I. Krylov, Jahn-Teller Distortions in the Electronically Excited States ofSym-Triazine, Mol. Phys. 107 929-938 (2009); special issue in honor of H.F. Schaefer.

129. P.U. Manohar, L. Koziol, A.I. Krylov, E↵ect of a Heteroatom on Bonding Patterns and Triradi-cal Stabilization Energies of 2,4,6-Tridehydropyridine versus 1,3,5-Tridehydrobenzene, J. Phys.Chem. A. 113 2519-2599 (2009).

130. A.A. Golubeva, P.A. Pieniazek, A.I. Krylov, A New Electronic Structure Method for DoubletStates: Configuration Interaction in the Space of Ionized 1h and 2h1p Determinants, J. Chem.Phys. 130 124113 (2009).

131. A.A. Golubeva, A.I. Krylov, The E↵ect of ⇡-stacking and H-bonding on Ionization Energies ofa Nucleobase: Uracil Dimer Cation, Phys. Chem. Chem. Phys. 11 1303-1311 (2009).

132. D. Casanova, L.V. Slipchenko, A.I. Krylov, M. Head-Gordon, Double Spin-Flip Approach withinEquation-of-Motion Coupled Cluster and Configuration Interaction Formalisms: Theory, Im-plementation and Examples, J. Chem. Phys. 130 044103 (2009).

133. B.C. Shepler, E. Epifanovsky, P. Zhang, J. Bowman, A.I. Krylov, and K. Morokuma, Pho-todissociation Dynamics of Formaldehyde Initiated at the T1/S0 Minimum Energy CrossingConfiguration, J. Phys. Chem. A 112 13267-13270 (2008).

134. P.U. Manohar and A.I. Krylov, A Non-iterative Perturbative Triples Correction for the Spin-Flipping and Spin-Conserving Equation-of-Motion Coupled-Cluster Methods with Single andDouble Substitutions, J. Chem. Phys. 129 194105 (2008).

135. V.A. Mozhayskiy, J.D. Savee, J.E. Mann, R.E. Continetti, and A.I. Krylov, Conical for Step-wise, Glancing for Concerted: The Role of the Excited State Topology in Three-Body Dissocia-tion of Sym-Triazine, J. Phys. Chem. A. 112 12345-12354 (2008).

136. B. Karpichev, H. Reisler, A.I. Krylov, and K. Diri, E↵ect of Hyperconjugation on IonizationEnergies of Hydroxyalkyl Radicals, J. Phys. Chem. A. 112 9965-9969 (2008).

137. P.A. Pieniazek, S.E. Bradforth, and A.I. Krylov, Charge Localization and Jahn-Teller Distor-tions in the Benzene Dimer Cation, J. Phys. Chem. 129 074104 (2008).

138. E. Epifanovsky, K. Kowalski, P.-D. Fan, M. Valiev, S. Matsika, and A.I. Krylov, On the Elec-tronically Excited States of Uracil, J. Phys. Chem. A. 112 9983-9992 (2008).

139. J.D. Savee, V.A. Mozhayskiy, J.E. Mann, A.I. Krylov, and R.E. Continetti, The Role of ExcitedState Topology in Three-Body Dissociation of Sym-Triazine, Science 321 826-830 (2008).

140. P.A. Pieniazek, J. VandeVondele, P. Jungwirth, A.I. Krylov, and S.E. Bradforth, ElectronicStructure of the Water Dimer Cation J. Phys. Chem. A 112 6159-6170 (2008).

141. L. Koziol, Y. Wang, B.J. Braams, J.M. Bowman, and A.I. Krylov, The Theoretical Predictionof Infrared Spectra of Trans- and Cis- Hydroxycarbene Calculated Using Full Dimensional AbInitio Potential Energy and Dipole Moment Surfaces, J. Chem. Phys. 128 204310 (2008).

142. V. Vanovschi, A. I. Krylov, and P.G. Wenthold, Structure, Vibrational Frequencies, IonizationEnergies, and Photoelectron Spectrum of the Para-Benzyne Radical Anion, Theor. Chem. Acc.120 45-58 (2008); special issue in honor of Mark Gordon.

143. I. Fedorov, L. Koziol, G. Li, H. Reisler, A.I. Krylov, Vibronic Structure and Ion Core Inter-actions in Rydberg States of Diazomethane: An Experimental and Theoretical Investigation, J.Phys. Chem. A. 111 13347-13357 (2007).

144. C.M. Oana, A.I. Krylov, Dyson Orbitals for Ionization from the Ground and Electronically Ex-cited States within Equation-of-Motion Coupled-Cluster Formalism: Theory, Implementation,and Examples, J. Chem. Phys. 127 234106 (2007).

145. A.A. Golubeva, A.V. Nemukhin, S.J. Klippenstein, L.B. Harding, A.I. Krylov, Performance ofthe Spin-Flip and Multi-Reference Methods for Bond-Breaking in Hydrocarbons: A BenchmarkStudy, J. Phys. Chem. A 111 13264-13271 (2007).

146. P. A. Pieniazek, S. A. Arnstein, S. E. Bradforth, A. I. Krylov, C. D. Sherrill, BenchmarkFull Configuration Interaction and EOM-IP-CCSD Results for Prototypical Charge TransferSystems: Noncovalent Ionized Dimers, J. Chem. Phys. 127 164110 (2007).

147. E. Epifanovsky, A. I. Krylov, Direct Location of the Minimum Point on Intersection Seams ofPotential Energy Surfaces with Equation-of-Motion Coupled-Cluster Methods, Mol. Phys. 1052515-2525 (2007); special issue in honor of Peter Pulay.

148. T. Kowalczyk, A. I. Krylov, Electronic Structure of Carbon Trioxide and Vibronic InteractionsInvolving Jahn-Teller States, J. Phys. Chem. A 111 8271-8276 (2007).

149. P.A. Pieniazek, A.I. Krylov, S.E. Bradforth, Electronic Structure of the Benzene Dimer Cation,J. Chem. Phys. 127 044317 (2007).

150. L. Koziol, M. Winkler, K.N. Houk, S. Venkataramani, W. Sander, A. I. Krylov, The 1,2,3-Tridehydrobenzene Triradical: 2B or not 2B? The Answer is 2A!, J. Phys. Chem. A 1115071-5980 (2007).

151. I. Fedorov, L. Koziol, G. Li, J.A. Parr, A. I. Krylov, H. Reisler Theoretical and Experimen-tal Investigations of the Electronic Rydberg States of Diazomethane: Assignments and StateInteractions, J. Phys. Chem. A 111 4557-4566 (2007).

152. D. Babikov, V. A. Mozhayskiy, and A. I. Krylov, Photoelectron Spectrum of Elusive Cyclic-N3

and Characterization of Potential Energy Surface and Vibrational States of the Ion, J. Chem.Phys. 125 084306 (2006).

153. T. Wang and A.I. Krylov, Electronic Structure of the Two Dehydro-meta-Xylylene Triradicalsand Their Derivatives, Chem. Phys. Lett. 426 196-200 (2006).

154. V. A. Mozhayskiy, D. Babikov, and A. I. Krylov, Conical and Glancing Jahn-Teller Intersec-tions in the Cyclic Trinitrogen Cation, J. Chem. Phys. 124 224309 (2006).

155. S. V. Levchenko, H. Reisler, A. I. Krylov, O. Gessner, A. Stolow, H. Shi, A. L. L. East, Pho-todissociation Dynamics of the NO Dimer: 1. Theoretical Overview of the Ultraviolet ExcitedStates, J. Chem. Phys. 125 084301-084313 (2006).

156. Y. Shao, L. F. Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. Brown, A. T. B. Gilbert, L.V. Slipchenko, S. V. Levchenko, D. P. O’Neil, R. A. Distasio Jr., R. C. Lochan, T. Wang, G. J.O. Beran, N. A. Besley, J. M. Herbert, C. Y. Lin, T. Van Voorhis, S. H. Chien, A. Sodt, R. P.Steele, V. A. Rassolov, P. Maslen, P. P. Korambath, R. D. Adamson, B. Austin, J. Baker, E. F.C. Bird, H. Daschel, R. J. Doerksen, A. Drew, B. D. Dunietz, A. D. Dutoi, T. R. Furlani, S. R.Gwaltney, A. Heyden, S. Hirata, C.-P. Hsu, G. S. Kedziora, R. Z. Khalliulin, P. Klunziger, A.M. Lee, W. Z. Liang, I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, Y. M. Rhee,J. Ritchie, E. Rosta, C. D. Sherrill, A. C. Simmonett, J. E. Subotnik, H. L. Woodcock III, W.Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman, F. J. Keil, A. Warshel, W. J. Herhe, H.F. Schaefer III, J. Kong, A. I. Krylov, P. M. W. Gill, M. Head-Gordon, Advances in Methodsand Algorithms in a Modern Quantum Chemistry Program Package, Phys. Chem. Chem. Phys.8 3172-3191 (2006).

157. O. Gessner, A.M.D. Lee, J.P. Sha↵er, H. Reisler, S.V. Levchenko, A.I. Krylov, J.G. Underwood,H. Shi, A.L.L. East, D.M. Wardlaw, E.t.-H. Chrysostom, C.C. Hayden, and A. Stolow, Fem-tosecond Multi-Dimensional Imaging of a Molecular Dissociation, Science 311 219-222 (2006).

158. L. Koziol, S.V. Levchenko, and A.I. Krylov, Beyond Vinyl: Electronic Structure of UnsaturatedPropen-1-yl, Propen-2-yl, 1-buten-2-yl, and trans-2-buten-2-yl Hydrocarbon Radicals, J. Phys.Chem. A 110 2746-2758 (2006).

159. P.A. Pieniazek, S.E. Bradforth, and A.I. Krylov, Spectroscopy of the Cyano Radical in anAqueous Environment, J. Phys. Chem. A 110 4854-4865 (2006).

160. L.V. Slipchenko and A.I. Krylov, E�cient Strategies for Accurate Calculations of ElectronicExcitation and Ionization Energies: Theory and Application to the Dehydro-Meta-XylyleneAnion, J. Phys. Chem. A 110 291-298 (2006).

161. L.V. Slipchenko and A.I. Krylov, Spin-Conserving and Spin-Flipping Equation-of-Motion Coupled-Cluster Method with Triple Excitations, J. Chem. Phys. 123 84107-84120 (2005).

162. T. Wang and A.I. Krylov, The E↵ect of Substituents on Electronic States Ordering in Meta-Xylylene Diradicals: Qualitative Insights from Quantitative Studies, J. Chem. Phys. 123104304-104310 (2005).

163. S.V. Levchenko, T. Wang, and A.I. Krylov, Analytic Gradients for the Spin-Conserving andSpin-Flipping Equation-of-Motion Coupled-Cluster Models with Single and Double Substitu-tions, J. Chem. Phys. 122 224106-224116 (2005).

164. T.E. Munsch, L.V. Slipchenko, A.I. Krylov, and P.G. Wenthold, Reactivity and Structure ofthe 5-Dehydro-m-Xylylene Anion, J. Org. Chem. 69 5735-5741 (2004).

165. A.-M.C. Cristian, Y. Shao, and A.I. Krylov, Bonding Patterns in Benzene Triradicals fromStructural, Spectroscopic, and Thermochemical Perspectives, J. Phys. Chem. A 108 6581-6588(2004).

166. L.V. Slipchenko, T.E. Munsch, P.G. Wenthold, and A.I. Krylov, 5-Dehydro-1,3-Quinodimethane:An Organic Molecule with an Open-Shell Doublet Ground State, Angew. Chem. Int. Ed. 43742-745 (2004).

167. S.V. Levchenko and A.I. Krylov, Equation-of-Motion Spin-Flip Coupled-Cluster Model withSingle and Double Substitutions: Theory and Application to Cyclobutadiene, J. Chem. Phys.120 175-185 (2004).

168. A.M.C. Cristian and A.I. Krylov, Electronic Structure of the ⇡-Bonded Al-C2H4 Complex:Characterization of the Ground and Low-Lying Excited States, J. Chem. Phys. 118 10912-10918 (2003).

169. L.V. Slipchenko and A.I. Krylov, Electronic Structure of the 1,3,5-Tridehydrobenzene Triradicalin its Ground and Excited States, J. Chem. Phys. 118 9614-9622 (2003).

170. S.V. Levchenko, A.V. Demyanenko, V. Dribinski, A.B. Potter, H. Reisler, A.I. Krylov, Rydberg-Valence Interactions in CH2Cl ! CH2 + Cl Photodissociation: Dependence of AbsorptionProbability on Ground State Vibrational Excitation, J. Chem. Phys. 118 9233-9240 (2003).

171. J.S. Sears, C.D. Sherrill, and A.I. Krylov, A Spin-Complete Version of the Spin-Flip Approachto Bond Breaking: What is the Impact of Obtaining Spin Eigenfunctions?, J. Chem. Phys. 1189084-9094 (2003).

172. L.V. Slipchenko and A.I. Krylov, Electronic Structure of the Trimethylenemethane Diradical inits Ground and Electronically Excited States: Bonding, Equilibrium Geometries and VibrationalFrequencies, J. Chem. Phys. 118 6874-6883 (2003).

173. Y. Shao, M. Head-Gordon, and A.I. Krylov, The Spin-Flip Approach within Time-DependentDensity Functional Theory: Theory and Applications to Diradicals, J. Chem. Phys. 118 4807-4818 (2003).

174. L.V. Slipchenko and A.I. Krylov, Singlet-Triplet Gaps in Diradicals by the Spin-Flip Approach:A Benchmark Study, J. Chem. Phys. 117 4694-4708 (2002).

175. S.V. Levchenko and A.I. Krylov, Electronic Structure of Halogen-Substituted Methyl Radicals:Equilibrium Geometries and Vibrational Spectra of CH2Cl and CH2F, J. Phys. Chem. A 1065169-5176 (2002).

176. A.I. Krylov and C.D. Sherrill, Perturbative Corrections to the Equation-of-Motion Spin-FlipSCF Model: Application to Bond-Breaking and Equilibrium Properties, J. Chem. Phys. 1163194-3203 (2002).

177. A.I. Krylov, Spin-Flip Configuration Interaction: An Electronic Structure Model that is BothVariational and Size-Consistent, Chem. Phys. Lett. 350 522-530 (2001).

178. P. Jungwirth and A.I. Krylov, Small Doped 3He Clusters: A Systematic Quantum ChemistryApproach to Fermionic Nuclear Wavefunctions, J. Chem. Phys. 115 10214-10219 (2001).

179. S.V. Levchenko and A.I. Krylov, Electronic Structure of Halogen-Substituted Methyl Radicals:Excited States of CH2Cl and CH2F, J. Chem. Phys. 115 7485-7494 (2001).

180. A.I. Krylov, Size-Consistent Wave Functions for Bond-Breaking: The Equation-of-MotionSpin-Flip Model, Chem. Phys. Lett. 338 375-384 (2001).

181. A.I. Krylov, Spin-Contamination in Coupled-Cluster Wavefunctions, J. Chem. Phys. 113 6052-6062 (2000).

182. A.I. Krylov, C.D. Sherrill, M. Head-Gordon, Excited States Theory for Optimized Orbitals andValence Optimized Orbitals Coupled-Cluster Doubles Models, J. Chem. Phys. 113 6509-6527(2000).

183. J. Kong, C.A. White, A.I. Krylov, C.D. Sherrill, R.D. Adamson, T.R. Furlani, M.S. Lee,A.M. Lee, S.R. Gwaltney, T.R. Adams, C. Ochsenfeld, A.T.B. Gilbert, G.S. Kedziora, V.A. Ras-solov, D.R. Maurice, N. Nair, Y. Shao, N.A. Besley, P. Maslen, J.P. Dombroski, H. Daschel,W. Zhang, P.P. Korambath, J. Baker, E.F.C. Bird, T. Van Voorhis, M. Oumi, S. Hirata,C.-P. Hsu, N. Ishikawa, J. Florian, A. Warshel, B.G. Johnson, P.M.W. Gill, M. Head-Gordon,J.A. Pople, Q-Chem 2.0: A High Performance Ab Initio Electronic Structure Program Package,J. Comp. Chem. 21 1532-1548 (2000).

184. S.R. Gwaltney, C.D. Sherrill, M. Head-Gordon, A.I. Krylov, Second Order Perturbation Cor-rections to Singles and Doubles Coupled-Cluster Methods: General Theory and Applications tothe Valence Optimized Doubles Model, J. Chem. Phys. 113 3548-3560 (2000).

185. M. Niv, A.I. Krylov, R.B. Gerber, and U. Buck, Photodissociation of HCl on the Surface ofArn(HCl) Cluster: Nonadiabatic Molecular Dynamics Simulations, J. Chem. Phys. 110 11047-11053 (1999).

186. A.I. Krylov, C.D. Sherrill, E.F.C. Byrd, M. Head-Gordon, Size-Consistent Wavefunction forNon-Dynamical Correlation Energy: Valence Active Space Variational Brueckner Coupled-Cluster Doubles Model, J. Chem. Phys. 109 10669-10678 (1998).

187. C.D. Sherrill, A.I. Krylov, E.F.C. Byrd, M. Head-Gordon, Energies and Analytic Gradientsfor a Coupled-Cluster Doubles Model Using Variational Brueckner Orbitals: Application toSymmetry Breaking in O+

4 , J. Chem. Phys. 109 4171-4181 (1998).

188. M. Niv, A.I. Krylov, R.B. Gerber, Photodissociation, Electronic Relaxation and Recombinationof HCl in Arn(HCl) Clusters: Nonadiabatic Molecular Dynamics Simulations, Discuss. Fara-day Soc. 108 243-254 (1997).

189. A.I. Krylov, R. B. Gerber, Photodissociation Dynamics of HCl in Solid Ar: Cage Exit, Nona-diabatic Transitions and Recombination, J. Chem. Phys. 106 6574-6587 (1997).

190. A.I. Krylov, R.B. Gerber and R.D. Coalson, Nonadiabatic Dynamics and Electronic EnergyRelaxation of Cl(2P ) Atoms in Solid Ar, J. Chem. Phys. 105 4626-4635 (1996).

191. A.I. Krylov, R.B. Gerber, M.A. Gaveau, J.M. Mestdagh, B. Schilling, J.P. Visticot, Spec-troscopy, Polarization and Non-Adiabatic Dynamics of Electronically Excited Ba(Ar)n Clus-ters: Theory and Experiment, J. Chem. Phys. 104 3651-3663 (1996).

192. A.I. Krylov and R.B. Gerber, Reorientation Dynamics of Electronic Orbitals in CondensedPhases. Simulations of F(2P) atoms in solid Kr, Chem. Phys. Lett. 231 395-400 (1994).

193. A.I. Krylov, R.B. Gerber and V.A. Apkarian, Adiabatic Approximation and Non-AdiabaticE↵ects for Open-Shell Atoms in an Inert Solvent: F atoms in solid Kr, J. Phys. Chem. (specialissue on Chemistry in Matrices) 189, 261-272 (1994).

194. A.I. Krylov, R.B. Gerber, Photodissociation of ICN in Solid and in Liquid Ar: Dynamics ofthe Cage E↵ect and of Excited State Isomerization, J. Chem. Phys. 100 4242-4252 (1994).

195. A.I. Krylova, A.V. Nemukhin, N.F. Stepanov, Vibrational Matrix Shift Simulations of SO2

in Rare Gases: Importance of Many-Body E↵ects, J. of Mol. Struct. (Theochem) 262 55-64(1992).

196. A.I. Krylova, V.I. Pupyshev, A.V. Nemukhin, Simulation of Vibrational Spectra of MatrixIsolated Aluminum Oxide Molecules, Vestnik Moskovskogo Universiteta. Khimiya 46 556-560(1991).

Peer-reviewed book chapters and conference proceedings

1. K.Z. Ibrahim, S.W. Williams, E. Epifanovsky, and A.I. Krylov, Analysis and Tuning of Libten-sor Framework on Multicore Architectures, Proceedings of 21st Annual IEEE InternationalConference on High Performance Computing (HiPC 2014), 1-10 (2014).

2. A.I. Krylov, S.V. Levchenko, L.V. Slipchenko, Breaking the Curse of the Non-Dynamical Cor-relation Problem: the Spin-Flip Method, in American Chemical Society Symposium Series 958,Washington, D.C., 89-102 (2007).

3. A.I. Krylov, R.B. Gerber, Dynamics of Electronic Energy Relaxation and Recombination inRare-Gas Matrices in Ultrafast Chemical and Physical Processes in Molecular Systems. Pro-ceedings of Femtochemistry: The Lausanne Conference Lausanne, Switzerland 4 — 8 September1995, edited by M.Chergui, World Scientific Publishing Co, Singapore, 628-632 (1996).

4. R.B. Gerber, P. Jungwirth, E. Fredj and A.I. Krylov, Quantum Molecular Dynamics Sim-ulations of Processes in Many-Atom Systems in Ultrafast Chemical and Physical Processesin Molecular Systems. Proceedings of Femtochemistry: The Lausanne Conference Lausanne,Switzerland 4 — 8 September 1995, edited by M.Chergui, World Scientific Publishing Co, Sin-gapore, 166-171 (1996).

5. R.B. Gerber, A.I. Krylov, Dynamics of the Cage E↵ect for Molecular Photodissociation inSolids in: Reaction Dynamics in Clusters and Condensed Phases, edited by J. Jortner et al.,509-520 (1994).

Corrections

1. D. Zuev, T.-C. Jagau, K.B. Bravaya, E. Epifanovsky, Y. Shao, E. Sundstrom, M. Head-Gordon,and A.I. Krylov, Erratum: “Complex Absorbing Potentials within EOM-CC Family of Methods:Theory, Implementation, and Benchmarks” [J. Chem. Phys. 141, 024102 (2014)], J. Chem.Phys. 143 (2015).

2. T.-C. Jagau, D. Zuev, K.B. Bravaya, E. Epifanovsky, A.I. Krylov, Correction to “A Fresh Lookat Resonances and Complex Absorbing Potentials: Density Matrix-Based Approach”, J. Phys.Chem. Lett. 6 3866-3866 (2015).

3. P.U. Manohar, L. Koziol, and A.I. Krylov, E↵ect of a Heteroatom on Bonding Patterns andTriradical Stabilization Energies of 2,4,6-Tridehydropyridine versus 1,3,5-Tridehydrobenzene:Erratum, J. Phys. Chem. A 114 6558 (2010).

Editorials and Viewpoints

1. A.I. Krylov, T. Windus, T. Barnes, E. Marin-Rimoldi, J. Nash, B. Britchard, D. Smith, D.Altarawy, P. Saxe, C. Clementi, T.D. Crawford, R. Harrison, S. Jha, V. Pande, T. Head-Gordon, Computational Chemistry Software and its Advancement: Three Grand ChallengeCases for Computational Molecular Science, J. Chem. Phys. submitted (2018).

2. S. Matsika and A.I. Krylov, Introduction: Theoretical Modeling of Excited-State Processes,Chem. Rev. 118 6925-6926 (2018).

3. A.I. Krylov, J.M. Herbert, F. Furche, M. Head-Gordon, P.J. Knowles, R. Lindh, F.R. Manby,P. Pulay, C.-K. Skylaris, H.-J. Werner, What Is the Price of Open-Source Software?, J. Phys.Chem. Lett. 6 2751-2754 (2015).

4. A.B. McCoy, A.I. Krylov, V. Buch, Preface to the Robert Benny Gerber Festschrift, J. Phys.Chem. A 113 7161-7162 (2009).

Anna I. Krylov

Named Lectures

1. Photoinduced Chemistry in Bioimaging: The Good, the Bad, and the Ugly, Davidson Lecture,University of North Texas, Denton, April 2018.

2. Photoinduced Chemistry in Fluorescent Proteins: Curse or Blessing?, Scholars Week KeynoteSpeaker, West Washington University, Bellingham, May 2016.

3. Ab Initio Approaches to Electronically Excited and Open-Shell Species: Success Stories andOpen Issues, Coulson Lecture at University of Georgia, Athens, March 2013.

4. Molecules and Light: The Story of Life, Death, and Our Quest for Knowledge, Lowdin Lectureat Uppsala, Sweden, November 2012.

5. Ab Initio Approaches to Electronically Excited and Open-Shell Species: Success Stories andOpen Issues, Lowdin Lecture at Uppsala, Sweden, December 2012.

Public Lectures

1. Molecules and Light: The Story of Life, Death, and our Quest for Knowledge, Telluride TownTalk, Telluride, August 2015.

Lectures on Women in Science

1. Who Holds us Back? Personal Account of Cultural and Societal Obstacles Facing WomenPursuing Careers in Science, An international conference “Gender Equality in Science: Thenand Now”, Uppsala, May 2015.

2. Who Holds us Back? Personal Account of Cultural and Societal Obstacles Facing WomenPursuing Careers in Science, University of Minnesota, February 2015.

3. Who Holds us Back? Personal Account of Cultural and Societal Obstacles Facing WomenPursuing Careers in Science, UCLA, lunch hosted by the Organization for Cultural Diversityin Chemistry, January 2015.

4. Personal Account of Cultural and Societal Obstacles Facing Women Pursuing Careers inScience, International Women in Chemistry Symposium at the National ACS meeting inAnaheim, March 2011.

Invited Lectures and University Seminars

1. New and Old Challenges in Electronic Structure Theory: Can Machine Learning Help?,“Molecular Simulations Meet Machine Learning and Artificial Intelligence” Workshop, Lei-den, Netherlands, October 2018.

2. Solvent E↵ects in Core- and Valence-Level Photoionization Spectroscopy, 54th Symposium onTheoretical Chemistry, Halle, Germany September 2018.

3. Real and Imaginary Excitons: Making Sense of Resonance Wave Functions by Using ReducedState and Transition Density Matrices, Molecular Electronic Structure, Metz, France, August2018.

4. Collaboration Between Theory and Experiment in Physical Chemistry and Chemical Physics:The Whole is Larger than the Sum of the Parts, PCCP Symposium at the European ChemicalSociety Congress, Liverpool, UK, August 2018.

5. Electronic Structure of Single-Molecule Magnets: Lessons from Theoretical Studies of Binu-clear Copper Diradicals, ICQC Satellite “Theoretical Studies of Magnetic Systems: Method-ological Developments and Applications”, Toulouse, France, June 2018.

6. Many-Body Methods for Bound and Metastable Excited States: Theory and Examples, 27th

PhotoIUPAC, Dublin, Ireland, July 2018 (plenary).

7. CAP EOM-CC Approach for Multiple Bound and Continuum-Embedded States: Theory andExamples, ICTP-IAEA School andWorkshop on Fundamental Methods for Atomic, Molecularand Materials Properties in Plasma Environments, Trieste, Italy, April 2018.

8. Tackling Strong Correlation, University of North Texas, Denton, April 2018.

9. New Electronic Structure Tools for Modeling Non-Adiabatic Processes, Nonadiabatica, Jerusalem,Israel, March 2018.

10. New Electronic Structure Tools for Modeling Non-Adiabatic Processes, APS National Meeting,Los Angeles, March 2018.

11. Electronic Structure of Single-Molecule Magnets: Lessons from Theoretical Studies of Bin-uclear Copper Diradicals, Symposium on “Molecular Biradicals: Structure, Properties andReactivity”, Wurzburg, Germany, March 2018.

12. Electronic Resonances: Challenge and Opportunity, 25th Conference on Current Trends inComputational Chemistry, Jackson, November 2017.

13. Photoinduced Chemistry in Bioimaging: The Good, the Bad, and the Ugly, USC BiophysicsSymposium, Los Angeles, October 2017.

14. Electronic Resonances: Challenge and Opportunity, UC Berkeley, September 2017.

15. Electronic Resonances: Challenge and Opportunity, University of Wisconsin, Madison, Septem-ber 2017.

16. Visualizing the Contributions of Virtual States to Two-Photon Absorption Cross-Sections:Analysis of the Non-Linear Optical Response Properties by Natural Transition Orbitals ofPerturbed Transition Density Matrices, 11th Triennial Congress of the World Association ofTheoretical and Computational Chemists, Munich, August 2017.

17. Visualizing the Contributions of Virtual States to Two-Photon Absorption Cross-Sections:Analysis of the Non-Linear Optical Response Properties by Natural Transition Orbitals ofPerturbed Transition Density Matrices, Symposium in Honor of Peter Pulay, ACS NationalMeeting, Washington D.C., August 2017.

18. Non-Adiabatic Couplings in the EOM-CC Framework, workshop on “Recent Advances inCoupled-Cluster Theory”, Telluride, August 2017.

19. Not All Dipoles are Created Equal: On the Existence of Dipole-Bound and Dipole-StabilizedStates in Open- and Closed-Shell Species, workshop on “Advances in Theory of ElectronicResonances”, Telluride, July 2015.

20. Extending Quantum Chemistry of Bound States to Electronic Resonances, SoCal Theory Sym-posium, UCI, May 2017.

21. New and Old Challenges in Electronic Structure Theory, Humboldt Colloquium, WashingtonD.C., March 2017.

22. Fission of Entangled Spins: Electronic Structure Perspective, Dept. of Chemistry, Universityof Texas, Austin, February 2017 (students’ choice).

23. Fission of Entangled Spins: Electronic Structure Perspective, MICDE and Dept. of Chem-istry, University of Michigan, Ann Arbor, February 2017.

24. Quantum Chemistry of Electronically Excited and Open Shell Species, Virtual School on Com-putational Chemistry, January 2017.

25. Two-Photon Absorption Spectroscopy of Molecular Switches: Insights from Theory, GAMESS7557, Symposium in honor Mark Gordon and Kim Baldridge, Kauai, January 2017.

26. Two-Photon Absorption Spectroscopy of Molecular Switches: Insights from Theory, Iowa StateUniversity, Ames, October 2016 (students’ choice).

27. Photoinduced Chemistry in Fluorescent Proteins: Curse or Blessing?, University of Cincin-nati, Graduate Consortium of Cultural Diversity in Chemistry, Cincinnati, October 2016(students’ choice).

28. Two-Photon Absorption Spectroscopy of Molecular Switches: Insights from Theory, MolecularElectronic Structure, Buenos Aires, September 2016.

29. Complex-Variable Approaches for Metastable Electronic States, TACC, Seattle, August 2016.

30. Complex-Variable Approaches for Metastable Electronic States, ISTCP, Grand Forks, July2016.

31. On Density Matrices, Non-Adiabatic Couplings, and Singlet Fission, workshop on “Non-Equilibrium Statistical Physics: From Molecular Materials to Theoretical Engineering” hon-oring Professor Vladimir Chernyak, Telluride, July 2016.

32. Two-Photon Absorption Spectroscopy of Molecular Switches: Insights from Theory, GutenbergUniversity, Mainz, June 2016.

33. Intra and Inter Fragment Singlet Fission in Covalently Linked Dimers , Singlet Fission work-shop, Lyons, June 2016.

34. Two-Photon Absorption Spectroscopy of Molecular Switches: Insights from Theory, Excited-State Processes Conference, Santa Fe, June 2016.

35. Are Orbitals Real? Correlated Dyson Orbitals for Wave-Function Analysis and Cross-SectionCalculations, Georgia Tech, Atlanta, April 2016 (students’ choice).

36. Are Orbitals Real? Correlated Dyson Orbitals for Wave-Function Analysis and Cross-SectionCalculations, Temple University, Philadelphia, April 2016.

37. Are Orbitals Real? Correlated Dyson Orbitals for Wave-Function Analysis and Cross-SectionCalculations, Rice University, Houston, March 2016.

38. Complex-Variable Approaches for Metastable Electronic States, 251st ACS National Meeting(PHYS division), San Diego, March 2016.

39. Excited-State Electron Transfer in Fluorescent Proteins, Multiscales Chemistry Symposiumat 251st ACS National Meeting, San Diego, March 2016.

40. Dyson Orbitals for Stable and Metastable Electronic States, Gordon Research Conference onPhotoions, Photoionization & Photodetachment, Italy 2016.

41. Dyson Orbitals within Equation-of-Motion Coupled-Cluster Formalism for Wave FunctionAnalysis and Cross Section Calculations, Pacifichem, Honolulu, December 2015.

42. Metastable Electronic States and Complex-Variable Approaches: A Fresh Look at the OldChallenge, Pacifichem, Honolulu, December 2015.

43. Excited-State Electron Transfer in Fluorescent Proteins, Sydney, Australia, December 2015.

44. Dyson Orbitals within Equation-of-Motion Coupled-Cluster Formalism for Wave FunctionAnalysis and Cross Section Calculations, Technion, Israel, October 2015.

45. Complex-Variable Methods for Electronic Resonances: Theory and Examples, Batsheva Sem-inar Honoring Prof. Benny Gerber, Israel, October 2015.

46. Electronic Resonances, Annual Meeting of Swedish Chemical Society, Sweden, August 2015.

47. Diradicals, Triradicals, and Polyradicals the Easy Way: The Spin-Flip Approach, ACS Na-tional Meeting, Boston, August 2015.

48. From EOM-CC Wave Functions to Experimental Observables, workshop on “Recent Advancesin Coupled-Cluster Theory”, Telluride, August 2015.

49. Complex-Variable Methods for Electronic Resonances: Requirements for the Underlying AbInitio Models and Recent Lessons, workshop on “Advances in Theory of Electronic Reso-nances”, Telluride, July 2015.

50. On Couplings and Excimers: Lessons from the Studies of Singlet Fission in Covalently LinkedDimers, workshop on “Multiscale Simulations of Organic Electronic Materials”, Telluride,July 2015.

51. Singlet Fission in Covalently Linked Dimers: Insights from Theory, Singlet Fission workshop,Boulder, June 2015.

52. Metastable Electronic States and Complex Variable Approaches: A Fresh Look at the OldChallenge, ICQC Satellite Symposium on Recent Advances in Electronic Structure Theory,Nanjing, China, June 2015.

53. Metastable Electronic States and Complex Variable Approaches: A Fresh Look at the OldChallenge, Uppsala, May 2015.

54. Singlet Fission: Insights from Theory, 43rd Stau↵er Symposium, USC, April 2015.

55. Photooxidation and Photoreduction Processes in Fluorescent Proteins: New Insights FromElectronic Structure Calculations, Harvey Mudd College, Claremont, April 2015.

56. Excited-State Electron Transfer in Fluorescent Proteins, ACS National Meeting (PHYS divi-sion), Denver, March 2015.

57. Theoretical Modeling of Excited-State Processes for Renewable Energy: What Do We Need toMake an Impact?, ACS National Meeting (CATL division), Denver, March 2015.

58. Excited-State Electron Transfer in Fluorescent Proteins: Curse or Blessing?, University ofMinnesota, February 2015.

59. Dyson Orbitals within Equation-of-Motion Coupled-Cluster Formalism for Wave FunctionAnalysis and Cross Section Calculations, 62nd Pacific Conference on Spectroscopy and Dy-namics, Asilomar, January 2015.

60. Excited-State Electron Transfer in Fluorescent Proteins: Curse or Blessing?, UCLA, January2015.

61. A Fresh Look at Resonances: An Equation-of-Motion Coupled-Cluster Based Approach, An-nual Symposium of the Hamburg Center for Ultrafast Imaging, Germany, November 2014.

62. A Fresh Look at Resonances: An Equation-of-Motion Coupled-Cluster Based Approach, Sym-posium on Chemical Physics, Waterloo, Canada, November 2014.

63. Metastable Electronic States and Complex Variable Approaches: A Fresh Look at the OldChallenge, WATOC, Santiago, Chile, November 2014.

64. Photoinduced Redox Processes in Fluorescent Proteins from the GFP Family: Some Insightsinto Electron Transfer Mechanism, ACS, San Francisco, August 2014.

65. A Fresh Look at Resonances: An Equation-of-Motion Coupled-Cluster Based Approach, ACTC,Telluride, July 2014.

66. Singlet Fission: New Insights from Ab Initio Calculations, workshop on “Dynamics and Spec-troscopy on Multiple Surfaces”, Telluride, July 2014.

67. Photoinduced Redox Processes in Fluorescent Proteins from the GFP Family, Biolumines-cence, Uppsala, June 2014.

68. A Fresh Look at Resonances: An Equation-of-Motion Coupled-Cluster Based Approach, Uni-versity of Oslo, Norway, June 2014.

69. Photooxidation and Photoreduction Processes in Fluorescent Proteins: New Insights FromElectronic Structure Calculations, ACS, Dallas, March 2014.

70. Extending Equation-of-Motion Coupled-Cluster Methods to Metastable States via ComplexScaling and Complex Absorbing Potentials, Sanibel Symposium, San Simons Island, February2014.

71. Photoinduced Redox Processes in Fluorescent Proteins from the GFP Family, University ofSouth Florida, Tampa, January 2014.

72. Singlet Fission: New Insights from Ab Initio Calculations, IAPS, Sarasota, January 2014.

73. Fission of Entangled Spins: An Electronic Structure Perspective, UC Berkeley, October 2013.

74. Resolution-of-Identity and Cholesky Representations of Electron-Repulsion Integrals withinCoupled-Cluster and Equation-of-Motion Methods: Go One More Mile, ISTCP, Budapest,August 2013.

75. Spin-Flip DFT and Coupled-Cluster Approaches for Bond-Breaking, Polyradicals, and ConicalIntersections, Gordon Research Conference on “Time-Dependent Density Functional Theory”,Biddeford, Maine, August 2013.

76. Fission of Entangled Spins an Electronic Structure Perspective, workshop on “Non-AdiabaticProcesses”, Telluride, July 2013.

77. Equation-of-Motion Coupled-Cluster Methods for Electronically Excited and Open-Shell Species:Success Stories and Open Issues, Award Lecture at the Telluride School of Theoretical Chem-istry, July 2013.

78. On the Photodetachment from the Green Fluorescent Protein Chromophore, “Dynamics ofMolecular Collisions”, Granlibakken, Nevada, July 2013.

79. Towards First-Principle Calculations of Redox Potentials: Theory and Applications to GreenFluorescent Protein, MACC, Kharkiv, July 2013.

80. Equation-of-Motion Coupled-Cluster Methods for Electronically Excited and Open-Shell Species:Success Stories and Open Issues, MQM Symposium in Honor of Prof. R.J. Bartlett, Lugano,July 2013.

81. Equation-of-Motion Coupled-Cluster Methods for Electronically Excited and Open-Shell Species:Success Stories and Open Issues, Gutenberg University, Mainz, May 2013.

82. Quantum Chemistry Behind Bioimaging: Insights from Ab Initio Studies of Fluorescent Pro-teins and Their Chromophores, Stau↵er Symposium in Honor of Prof. Roger Tsien, USC,April 2013.

83. Quantum Chemistry Behind Bioimaging: Insights from Ab Initio Studies of Fluorescent Pro-teins and Their Chromophores, USC, Department of Molecular and Computational Biology,March 2013.

84. Ab Initio Approaches to Electronically Excited and Open-Shell Species: Success Stories andOpen Issues, Army Research Laboratory, Aberdeen, Athens, March 2013.

85. Quantum Chemistry Behind Bioimaging: Insights from Ab Initio Studies of Fluorescent Pro-teins and Their Chromophores, Bowling Green, Department of Chemistry, March 2013.

86. Quantum Chemistry Behind Bioimaging: Insights from Ab Initio Studies of Fluorescent Pro-teins and Their Chromophores, “Exciton Dynamics in Natural and Man-Made Systems” work-shop, Ein-Gedi, Israel, February 2013.

87. Quantum Chemistry Behind Bioimaging: Insights from Ab Initio Studies of Fluorescent Pro-teins and Their Chromophores, Penn State, Department of Chemistry, February 2013.

88. Ionization-Induced Proton Transfer in Dry and Hydrated Clusters of Nucleobases, Workshopon “Dynamics for Chemical Reaction Pathways. Role of Non-Statistical E↵ects”, Mesilla,February 2013.

89. Understanding Electron-Donating Ability of Green Fluorescent Protein: Electronic StructurePerspective, Gordon Research Conference on “Molecular Energy Transfer”, Ventura, January2013.

90. Spin-Flip DFT and CC Approaches for Bond-Breaking, Polyradicals, and Conical Intersec-tions, Humboldt-Universitaet zu Berlin, December 2012.

91. Quantum Chemistry Behind Bioimaging: Insights from Ab Initio Studies of Fluorescent Pro-teins and Their Chromophores, Freie Universitaet Berlin, December 2012.

92. Extending Equation-of-Motion Coupled-Cluster Methods to Metastable States via Complex-Scaling Formalism: Theory, Implementation, and Examples, Theory of Electron-MoleculeCollisions Workshop at ITAMP, Harvard, December 2012.

93. Quantum Chemistry Behind Bioimaging: Insights From Ab Initio Studies of Fluorescent Pro-teins and Their Chromophores, University of Pacific, Stockton, October 2012.

94. Ionization-Induced Processes in Model Charge-Transfer Systems, LBNL workshop on “NewDirections at ALS”, Berkeley, October 2012.

95. Quantum Chemistry Behind Bioimaging: Insights From Ab Initio Studies of Fluorescent Pro-teins and Their Chromophores, Aarhus University, Aarhus, Denmark, September 2012.

96. Extending Equation-of-Motion Coupled-Cluster Methods to Metastable States via Complex-Scaling Formalism: Theory, Implementation, and Examples, 48th Symposium on TheoreticalChemistry, Karlsruhe, Germany, September 2012.

97. Quantum Chemistry Behind Bioimaging: Insights From Ab Initio Studies of FluorescentProteins and Their Chromophores, Award Symposium at the 244th ACS National Meeting,Philadelphia, August 2012.

98. First-Principle Approaches for Calculating Ionization Energies and Redox Potentials of Moleculesin Gas Phase and Solutions, “Bridging the Gap between Ab Initio and Classical Simulations”Symposium at the 244th ACS National Meeting, Philadelphia, August 2012.

99. Four Bases Score a Run: Ab Initio Calculations Quantify a Cooperative E↵ect of H-Bondingand Pi-Stacking on Ionization Energy of Adenine in the AATT Tetramer, “Dynamics onMultiple Surfaces” workshop, Telluride, July 2012.

100. A First-Principle Protocol for Calculating Ionization Energies and Redox Potentials of Sol-vated Molecules and Ions: Theory and Applications, ICQC Satellite on “Coupled-ClusterTheory and Related Methods”, Boulder, July 2012.

101. Quantum Chemistry Behind Bioimaging: Insights from Ab Initio Studies of Fluorescent Pro-teins and Their Chromophores, ISBC, Guelph, Canada, May 2012.

102. Towards Understanding the Redox Properties of Fluorescent Proteins and Their Chromophores:Methodological Challenges, University of Heidelberg, April 2012.

103. Quantum Chemistry Behind Bioimaging: Insights from Ab Initio Studies of Fluorescent Pro-teins and Their Chromophores, University of Wuerzburg, April 2012.

104. Quantum Chemistry Behind Bioimaging: Insights from Ab Initio Studies of Fluorescent Pro-teins and Their Chromophores, University of Strasbourg, April 2012.

105. Quantum Chemistry Behind Bioimaging: Insights from Ab Initio Studies of Fluorescent Pro-teins and Their Chromophores, Hebrew University, Jerusalem, March 2012.

106. Quantum Chemistry Behind Bioimaging: Insights from Ab Initio Studies of Fluorescent Pro-teins and Their Chromophores, CECAM workshop on “New QM/MM Opportunities for InSilico Macromolecular Photochemistry”, Lyon, February 2012.

107. Quantum Chemistry Behind Bioimaging: Insights from Ab Initio Studies of Fluorescent Pro-teins and Their Chromophores, University of Munich, January 2012.

108. Electronic Structure of Open-Shell and Electronically Excited Species: Theory, Methodology,and Applications, Greater Boston Area Theoretical Chemistry Lecture Series, Boston, Jan-uary 2012.

109. Quantum Chemistry Behind Bioimaging: Insights from Ab Initio Studies of Fluorescent Pro-teins and Their Chromophores, UC Davis, January 2011.

110. Testing Mechanisms of Red Chromophore Formation: The Nature of Blue Intermediate Re-vealed, Western Regional ACS Meeting, Pasadena, November 2011.

111. Quantum Chemistry Behind Bioimaging: Insights from Ab Initio Studies of Fluorescent Pro-teins and Their Chromophores, Los Alamos National Laboratory, October 2011.

112. Quantum Chemistry Behind Bioimaging: Insights from Ab Initio Studies of Fluorescent Pro-teins and Their Chromophores, University of Denver, September 2011.

113. Quantum Chemistry Behind Bioimaging: Insights from Ab Initio Studies of Fluorescent Pro-teins and Their Chromophores, University of Colorado, Boulder, September 2011.

114. Non-Condon E↵ects in One- and Two-Photon Absorption Spectra of the Green FluorescentProtein, WATOC, Spain, June 2011.

115. The E↵ect of the Environment on the Electronically Excited and Ionized States of the GreenFluorescent Protein Chromophore, Gordon Research Conference on Photochemistry, July2011.

116. The E↵ect of Microhydration on Ionization Energies of Thymine, Faraday Discussion 150:Frontiers in Spectroscopy, Basel, April 2011

117. Photoactive Proteins: Methodological Challenges and Insights from Electronic Structure Cal-culations, Pacifichem, Honolulu, December 2010.

118. Electronic Structure Methods for Charge-Transfer Systems, QSCP workshop, Cambridge, Au-gust 2010.

119. Puzzling Aspects of the Electronic Structure of the Anionic Forms of p-Coumaric Acid:Equation-of-Motion Coupled-Cluster Methods are Right (as Usual), U. of Mainz, Germany,August 2010.

120. Electronic Structure and Ionization-Induced Processes in Nucleic Acid Base Dimers, workshopon “Dynamics on Multiple Electronic Surfaces”, Telluride, July 2010.

121. Photoactive Proteins: Methodological Challenges and Insights from Electronic Structure Cal-culations, Quantum Chemistry beyond the Arctic Circle symposium, Sommarøy-Tromsø, Nor-way, July 2010.

122. Coupled-Cluster and Equation-of-Motion Approaches to Electron Correlation, MathematicalInstitute, University of Munich, July 2010.

123. Photoactive Proteins: Methodological Challenges and Insights from Electronic Structure Cal-culations, The Molecular QuantumMechanics symposium in honor of Fritz Schaefer, Berkeley,May 2010.

124. Electronic Structure Aspects of Photoconversions of the Green Fluorescent Protein Chro-mophore, The DFG priority program 1145 Final symposium, Bad Herrenalb, Germany, March2010.

125. Electronically Excited and Ionized States of the Anionic Form of the Green Fluorescent ProteinChromophore: Insights from Ab Initio Calculations, Virginia Tech, Blacksburg, March 2010.

126. Electronically Excited and Ionized States of the Anionic Form of the Green Fluorescent ProteinChromophore: Insights from Ab Initio Calculations, Wayne State, Detroit, March 2010.

127. Electronically Excited and Ionized States of the Anionic Form of the Green Fluorescent ProteinChromophore: Insights from Ab Initio Calculations, Moscow State University, Moscow, March2010.

128. Predictive Electronic Structure Methods for Model Charge Transfer Systems, New Frontiers inElectronic Structure Theory symposium at the National American Physical Society meeting,Portland, Oregon, March 2010.

129. Advances in Methods and Algorithms of the Q-Chem Electronic Structure Program, 50th Sani-bel symposium, February 2010.

130. Electronic Structure of DNA Building Blocks: The E↵ects ⇡-Stacking and Hydrogen Bond-ing on Ionization Energies, Charge Localization, and Ionization-Induced Hydrogen Transferin Nucleobases, Gordon Research Conference on Photoions, Photoionization & Photodetach-ment, Galveston, January 2010.

131. Electronic Structure of DNA Building Blocks The E↵ects ⇡-Stacking and Hydrogen Bondingon Ionization Energies, Charge Localization, and Ionization-Induced Hydrogen Transfer inNucleobases, University of Colorado, Boulder January 2010.

132. On the Nature of Electronically Excited and Oxidized States of the Anionic form of the GreenFluorescent Protein Chromophore, University of Arizona Tucson, January 2010.

133. On the Nature of Electronically Excited and Oxidized States of the Anionic form of the GreenFluorescent Protein Chromophore, workshop on “New Challenges for Theory in ChemicalDynamics”, Telluride, January 2010.

134. Electronic Structure of DNA Building Blocks The E↵ects ⇡-stacking and Hydrogen Bondingon Ionization Energies, Charge Localization, and Ionization-Induced Hydrogen Transfer inNucleobases, California State University at Sacramento, November 2009.

135. Electronic Structure of DNA Building Blocks The E↵ects ⇡-stacking and Hydrogen Bond-ing on Ionization Energies, Charge Localization, and Ionization-Induced Hydrogen Transferin Nucleobases, 18th Conference on Current Trends in Computational Chemistry, Jackson,October 2009.

136. Electronic Structure of DNA Building Blocks The E↵ects ⇡-stacking and Hydrogen Bondingon Ionization Energies, Charge Localization, and Ionization-Induced Hydrogen Transfer inNucleobases, California State University at Northridge, October 2009.

137. On the Nature of Electronically Excited and Ionized States of the Anionic Form of the GreenFluorescent Protein Chromophore, Washington University at St. Louis, September 2009.

138. On the Nature of Electronically Excited and Ionized States of the Anionic Form of the GreenFluorescent Protein Chromophore, Excited State Processes, Santa Fe, June 2009.

139. Electronic Structure of DNA Building Blocks: The E↵ects ⇡-stacking and Hydrogen Bondingon Ionization Energies, Charge Localization, and Ionization-Induced Hydrogen Transfer inNucleobases, Yale, May 2009.

140. Predictive Electronic Structure Methods for Model Charge Transfer Systems, Advances in Elec-tronic Structure Theory and First Principles Dynamics symposium, National ACS meeting,Salt Lake City, March 2009.

141. Towards Understanding of Charge Transfer and Oxidative Damage of DNA: Electronic Struc-ture of Ionized Non-Covalent Dimers, Western Spectroscopy Association, January 2009.

142. Towards Understanding of Charge Transfer and Oxidative Damage of DNA: Electronic Struc-ture of Ionized Non-Covalent Dimers, Marquette University, October 2008.

143. Conical for Stepwise, Glancing for Concerted: The Role of the Excited State Topology inThree-Body Dissociation of sym-Triazine, The Eighth Triennial Congress of the World Asso-ciation of Theoretical and Computational Chemists (WATOC), Sydney, September 2008.

144. Spectroscopic Signatures of Charge Localization in Ionized ⇡-stacked and H-bonded AromaticSystems, Young Modelers Forum, Sydney, September 2008.

145. Probing Excited States by Photoelectron Imaging: Dyson Orbitals within Equation-of-MotionCoupled-Cluster Formalism, ISTCP-VI, Vancouver, July 2008.

146. Conical for Stepwise, Glancing for Concerted: The Role of the Excited State Topology inThree-Body Dissociation of Sym-Triazine, Gordon Conference on Atomic and Molecular In-teractions, New London, July 2008.

147. Adventures in Fock Space: Dyson Orbitals, Charge Transfer, and Properties of Open-ShellSystems, Fritz Haber Center for Molecular Dynamics, Jerusalem, December 2007.

148. Self-Interaction Error and Vibronic Interactions, Gentner symposium on TD-DFT, Eilat,December 2007.

149. Probing Excited States by Photoelectron Imaging: Dyson Orbitals within Equation-of-MotionCoupled-Cluster Formalism, UC Berkeley, October 2007.

150. Adventures in Fock Space: Dyson Orbitals, Charge Transfer, and Properties of Open-ShellSystems, USC, September 2007.

151. Electronic Structure of Ionized Non-Covalent Dimers, 234th National ACS meeting, Boston,August 2007.

152. Probing Excited States by Photoelectron Imaging: Dyson Orbitals Within Equation-of-MotionCoupled-Cluster Formalism, Dynamics of Molecular Collisions meeting, Santa Fe, July 2007.

153. Probing Excited States by Photoelectron Imaging: Dyson Orbitals within Equation-of-MotionCoupled-Cluster Formalism, 62nd International symposium on Molecular Spectroscopy, Colum-bus, June 2007.

154. Probing Excited States by Photoelectron Imaging: Dyson Orbitals Within Equation-of-MotionCoupled-Cluster Formalism, University of Torun, June 2007.

155. Electronic Structure of Ionized Non-Covalent Dimers, University of Warsaw, June 2007.

156. Electronic Structure of Ionized Non-Covalent Dimers, University of Zurich, May 2007.

157. Electronic Structure of Ionized Non-Covalent Dimers, Competence Center for ComputationalChemistry at ETH, Zurich, May 2007.

158. Probing Excited States by Photoelectron Imaging: Dyson Orbitals within Equation-of-MotionCoupled-Cluster Formalism, Focus lecture at the APS meeting in Atlanta, March 2007.

159. How Well Do EOM-CC and DFT Methods Describe Vibronic Interactions? Lessons fromComputational Studies of DMX� and C6H

�4 , “Practicing Chemistry with Theoretical Tools”

symposium, Hawaii, January 2007.

160. An Interplay Between Jahn-Teller E↵ects and Charge Localization in the Benzene DimerCation Described by EOM-CC Methods, The symposium on “Recent Trends in Many-BodyMethods for Electronic Structure and Properties of Atoms and Molecules”, Puri, India, Jan-uary 2007.

161. The Threefold Challenge of the Benzene Dimer Cation: Jahn-Teller E↵ects, Charge Transfer,and Weak Interactions, Emory, November 2006.

162. Beyond Vinyl: Electronic Structure of Unsaturated Hydrocarbon Radicals, University of Rich-mond, September 2006.

163. Electronically Excited and Ionized States of Diazomethane: Structures, Spectra, and VibronicInteractions Characterized by Equation-of-Motion Methods, 232nd ACS National meeting atSan-Francisco, September 2006.

164. Conical and Glancing Jahn-Teller Intersections in the Cyclic N3 Cation, workshop on ”Spec-troscopy and Dynamics on Multiple Surfaces”, Telluride, July 2006.

165. Calculating the Photoelectron Spectrum of the Para Benzyne Anion: An Ironman Race wonby EOM-CC Methods, Organic Photochemistry Conference, Brazil, July 2006.

166. Spin-flip DFT and EOM-XX-CCSD for Open-shell and Electronically Excited Species, Q-Chem workshop hosted by Hulinks, Tokyo, May 2006.

167. The Threefold Challenge of the Benzene Dimer Cation: Jahn-Teller E↵ects, Charge Transfer,and Weak Interactions, Japan Institute of Technology, Yokohama, May 2006.

168. Beyond Vinyl: Electronic Structure of Unsaturated Hydrocarbon Radicals, UC Riverside, May2006.

169. Density Functional Methods and Vibronic Interactions: Lessons from Computational Studiesof DMX� and C6H

�4 , 231

st National ACS meeting, Atlanta, March 2006.

170. Complex Photodissociation of Weakly Bound Covalent NO dimer: Insights from ElectronicStructure, Gordon Research Conference on Molecular Energy Transfer, Ventura, February2006.

171. Beyond Vinyl: Electronic Structure of Unsaturated Propen-1-yl, Propen-2-yl, 1-Buten-2-yl,and Trans-2-buten-2-yl Hydrocarbon Radicals, 23rd Informal symposium on Kinetics and Pho-tochemical Processes in the Atmosphere, Caltech, February 2006.

172. The E↵ect of Substituents on Electronic States Ordering in Diradicals and Triradicals: Qual-itative Insights from Quantitative Studies, Cope Scholar symposium at the 40th WesternRegional ACS meeting, Orange, January 2006.

173. Analytic Gradients and Properties Calculations for the Spin-Conserving and Spin-FlippingEquation-of-Motion Coupled-Cluster Models with Single and Double Substitutions, Pacifichem,Honolulu, December 2005.

174. How Unpaired are Single Electrons in Di- and Triradicals: Tales of Bonding in Open-ShellCompounds, CSU Fullerton, October 2005.

175. How Unpaired are Single Electrons in Di- and Triradicals: Tales of Bonding in Open-ShellCompounds, MERCURY conference for undergraduate researchers, Clinton, NY, July 2005.

176. The E↵ect of Substituents on Electronic States Ordering in Meta-Xylylene Diradicals: Qual-itative Insights from Quantitative Studies, Berkeley, July 2005.

177. The E↵ect of Substituents on Singlet-Triplet Gaps in Meta-Xylylene Diradicals: QualitativeInsights from Quantitative Studies, Purdue University, Indiana, April 2005.

178. How Unpaired are Single Electrons in Triradicals: Tales of Bonding in Open-Shell Compoundsby the Spin-Flip Method, World Association of Theoretically Oriented Chemists Conference,Cape Town, January 2005.

179. Accurate Thermochemistry for Open-Shell Species: Brute Force or a Smart Shortcut?, GordonResearch Conference on Molecular Energy Transfer, Ventura, January 2005.

180. Diradicals and Triradicals ”The Easy Way”: The Spin-Flip Method, 228th ACS Nationalmeeting in Philadelphia, August 2004.

181. Choosing the Right Tools: Equation-of-Motion Tutorial Through Studies of DMX, MolecularQuantum Mechanics: No Nonsense Path to Progress (an international conference in honor ofProf. N.C. Handy), Cambridge, July 2004.

182. Bonding Patterns in the Ground and Excited States of Open-Shell Compounds by the Spin-FlipMethod: E↵ect of Substitutions on the State Ordering in Diradicals and Triradicals, GordonResearch Conference on Atomic and Molecular Interactions, New London, July 2004.

183. Electronic Structure of Open-Shell Compounds: Some Examples from Atmospheric Chemistry,Dynamics of Atmospheric Radicals, Telluride, July 2004.

184. How Unpaired are Single Electrons in Triradicals: Tales of Bonding in Open-Shell Compounds,University of Denver, June 2004.

185. Does “Electronic Degeneracy” Mean “a Compromise”? Equation-of-Motion Coupled-ClusterTheory: Idealist’s Tool for Electronic Structure Calculations, Computational Center for Quan-tum Chemistry, University of Georgia, Athens, April 2004.

186. How Unpaired are Single Electrons in Triradicals: Tales of Bonding in Open-Shell Compounds,Keynote lecture at the symposium in Memory of Maria Goeppert-Mayer, UCSD, March 2004.

187. Electronic Structure of Triradicals: Aufbau vs Hund, Urbana-Champaign, February 2004.

188. Bonding Patterns in Open-Shells: Structural, Spectroscopic, and Chemical Points of View,Caltech, January 2004.

189. Bonding Patterns in Open-Shells: Structural, Spectroscopic, and Chemical Points of View,UCSD, November 2003.

190. Electronic Structure Views of Bonding Patterns in Open-Shell Compounds: Structural, Chem-ical, and Spectroscopic Aspects, USC, October 2003.

191. Tuning Molecular Properties by Electronic Excitations, Excited States Processes in Electronicand Bio Nanomaterials, Los Alamos, August 2003.

192. Bonding Patterns in Open-Shells: Structural, Spectroscopic, and Chemical Points of View,Dynamics and Spectroscopy on Multiple Surfaces, Telluride, July 2003.

193. Does ”Electronic Degeneracy” Mean ”a Compromise”? Equation-of-Motion Coupled-ClusterFormalism: Idealist’s Tool for Electronic Structure Calculations, Electron Correlation andDensity Functional Methods, Bad Herrenalb, Germany, July 2003.

194. Breaking the Curse of the Non-Dynamical Correlation Problem: The Spin-Flip Method Ap-plied to Diradicals and Triradicals, 6th Fock School on Quantum and Computational Chem-istry, Velikiy Novgorod, Russia, May 2003 (plenary).

195. Hot Triradicals, Stau↵er symposium at USC, Los Angeles, April 2003.

196. Untangling the Interactions between Rydberg and Valence Excited States in the CH2Cl Radical,225th ACS National meeting in New Orleans, March 2003.

197. Breaking the Curse of the Non-Dynamical Correlation Problem: The Spin-Flip Method Ap-plied to Diradicals and Triradicals, 225th ACS National meeting in New Orleans, March 2003.

198. Breaking the Curse of the Non-Dynamical Correlation Problem: The Spin-Flip Method Ap-plied to Diradicals and Triradicals, Johns Hopkins University, March 2003.

199. Breaking the Curse of the Non-Dynamical Correlation Problem: The Spin-Flip Method Ap-plied to Diradicals and Triradicals, Los Alamos National Lab, January 2003.

200. Breaking the Curse of the Non-Dynamical Correlation Problem: The Spin-Flip Method Ap-plied to Diradicals and Triradicals, University of California, Irvine, November 2002.

201. Breaking the Curse of the Non-Dynamical Correlation Problem: The Spin-Flip Method Ap-plied to Diradicals and Triradicals, USC, September 2002.

202. Breaking the Curse of the Non-Dynamical Correlation Problem: The Spin-Flip Method Ap-plied to Diradicals and Triradicals, The Ohio State University, September 2002.

203. Breaking the Curse of the Non-Dynamical Correlation Problem: The Spin-Flip Method Ap-plied to Diradicals and Triradicals, University of Wisconsin, Madison, September 2002.

204. Diradicals and Triradicals: Electronic Degeneracy, Pauli Principle, and the Spin-Flip Method,American Conference on Theoretical Chemistry, Champion, Pennsylvania, July 2002.

205. Diradicals: Electronic Degeneracy, Pauli Principle, and the Spin-Flip Method, UCLA, May2002.

206. Diradicals: Electronic Degeneracy, Pauli Principle, and the Spin-Flip Method, Moscow StateUniversity, April 2002.

207. Radicals that Make Life Interesting: Electronic Structure of Halogen-Substituted Methyl Rad-icals, Moscow State University, April 2002.

208. Fermionic Wave Functions from Electrons to 3He Clusters: Correlation Problem, Pauli Prin-ciple, and the Spin-Flip Method, Quantum Dynamical Concepts: From Diatomics to Biomolecules,Dresden, Germany, April 2002.

209. Describing Multi-reference Situations within a Single-Reference Formalism: The Equation-of-Motion Spin-Flip Model and its Applications to Diradicals, 223rd ACS National meeting,Orlando, April 2002.

210. The Virtues of Spin Non-Conservation in a Non-Relativistic Theory, Indiana University,Bloomington, April 2002.

211. Describing Multi-reference Situations within a Single-Reference Formalism: The Equation-of-Motion Spin-Flip Model and its Applications to Diradicals, University of Iowa, February2002.

212. Describing Multi-reference Situations within a Single-Reference Formalism: The Equation-of-Motion Spin-Flip Model and its Applications to Diradicals, Iowa State University, Ames,February 2002.

213. The Virtues of Spin Non-Conservation in a Non-Relativistic Theory, Rice University, January,2002.

214. The Virtues of Spin Non-Conservation in a Non-Relativistic Theory, University of Texas,Austin, January 2002.

215. Trick-or-Treating with Breaking Bonds: the Spin-Flip Electronic Structure Method, EmoryUniversity, October 2001.

216. Trick-or-Treating with Breaking Bonds: the Spin-Flip Electronic Structure Method, GeorgiaInstitute of Technology, October 2001.

217. Trick-or-Treating with Breaking Bonds: the Spin-Flip Electronic Structure Method, Compu-tational Center for Quantum Chemistry, University of Georgia, Athens, October 2001.

218. A New Approach to the Bond-Breaking Problem: Equation-of-Motion Spin-Flip Model, WestCoast Theoretical Chemistry Conference, Davis, June 2001.

219. Spin-Contamination in Coupled-Cluster Wave Functions, 52nd Southeast/56th SouthwestCombined ACS Regional meeting, New Orleans, December 2000.

220. Potential Energy Surfaces and Bond-Breaking by Ab Initio Methods, University of Washing-ton, Seattle, November 2000.

221. Radicals and Diradicals: A Challenge for Ab Initio Theory, California State University, LosAngeles, October 2000.

222. Bond-Breaking and Transition States by Ab Initio Methods, Non-Adiabatic Dynamics, Tel-luride, July 2000.

223. Excited States by the Linear Response Valence Active Space Optimized Orbital Coupled-Cluster Doubles Model, Third Congress of the International Society for Theoretical ChemicalPhysics, Mexico City, Mexico, November 1999.

224. Potential Energy Surfaces from Electronic Structure Calculations: Valence Active Space Coupled-Cluster Doubles Model, 39th Sanibel symposium, Florida, February 1999.

225. Potential Energy Surfaces from Ab Initio Calculations: Coupled Cluster Model with Vari-ationally Optimized Orbitals, the Hebrew University of Jerusalem, Beer-Sheva University,Tel-Aviv University, and Technion, December 1997.

226. Photoexcited Hexatriene: Dynamics on “on the fly” Generated Ab Initio PES, 213th ACSNational meeting, San Francisco, April 1997.

227. Electronically Excited Polyatomic Systems: Non-Adiabatic Dynamics on “on the fly” gener-ated Potential Energy Surfaces, USC, November 1996.

228. Computer Simulations of Electronic Energy Relaxation and of Recombination Dynamics inRare-Gas Matrices and Large Clusters, 61st meeting of The Israel Chemical Society, Jerusalem,February 1996.

229. Dynamics of Photochemical Processes in Solids and Clusters, The Hebrew University ofJerusalem, January 1996.

230. Coupling of Electronic and Nuclear Motions in Solid-State Processes, International Conferenceon Low Temperature Chemistry, Moscow, September 1994.

231. Coupling of Electronic and Nuclear Motions in Solid-State Processes, University of Pittsburgh,August 1994.

232. Dynamics with Electronic Transitions: Application to Open-Shell Atoms in Solids, F. HaberCenter for Molecular Dynamics, the Hebrew University of Jerusalem, March 1994.

Upcoming Invited Lectures

1. Donostia Seminar, October 2018.

2. Pisa Colloquium, November 2018.

3. RACI, Perth, Australia, February 2018.

4. EOM-CC Guide for Fock Space Travel: C2 Edition, Faraday Discussion 2019.

5. Virginia Tech, March 2019.

6. MQM, Heidelberg, June 2019.

Tutorial Lectures and Webinars

1. Quantum Chemistry of Electronically Excited and Open-Shell Species, Groningen, September2018.

2. Quantum Chemistry of Electronically Excited and Open-Shell Species, Canadian Virtual Schoolon Theoretical Chemistry (lecture recorded and available online), January 2017.

3. Electron Correlation Electronically Excited and Open-Shell States, Summer School in Spain,September 2015.

4. Modeling Electronic and Photoelectron Spectra: Theory and Examples, Winter School onSpectroscopy, Helsinki, Finland, December 2013.

5. Delivered a full day hands-on Q-Chem tutorial at the TSRC summer school, Telluride, August2013.

6. Delivered numerous Q-Chem tutorial lectures worldwide (Japan, China, Chile, U.S.A.); recordeda webinar on open-shell and excited states calculations.

Contributed Talks and Posters

1. Libtensor: General Tensor Contraction Library for Scientific Computing on Multiple Plat-forms , ACS, New Orleans, March 2018 (contributed talk).

2. Dissecting the E↵ect of Morphology on the Rates of Singlet Fission: Insights from TheoryACS, Denver, March 2015 (contributed talk).

3. Fission of Entangled Spins: An Electronic Structure Perspective, ACS, Dallas, March 2014(contributed talk).

4. Proton Transfer Between Nucleobases is Mediated by Water, “Theory and Experiment on Wa-ter and Hydration” Symposium at the 246th ACS National Meeting in Indianapolis, Septem-ber 2013 (contributed talk).

5. General Formulation of Spin-Flip Time-Dependent DFT Using Non-Collinear Kernels: The-ory, Implementation, and Benchmarks, “Combustion Chemistry” Symposium at the 245th

ACS National Meeting in New Orleans, April 2013 (contributed talk).

6. Probing Excited States by Photoelectron Imaging: Dyson Orbitals within Equation-of-MotionCoupled-Cluster Formalism, Molecular Quantum Mechanics: Analytic Gradients and Beyond,an international conference in honor of Peter Pulay, Budapest, May 2007.

7. Conical and Glancing Jahn-Teller Intersections in the Cyclic N3 Cation, ICQC, Kyoto, May2006.

8. A New Approach to the Bond-Breaking Problem: Equation-of-Motion Spin-Flip Model, Molec-ular Quantum Mechanics: The Right Answer for the Right Reason, an international confer-ence in honor of Prof. E.R. Davidson, Seattle, July 2001.

9. Electronic Structure of Halogen-Substituted Methyl Radicals: Properties of Ground and Ex-cited States of CH2Cl and CH2F, 37th ACS Western Regional meeting, Santa Barbara, Oc-tober 2001 (contributed talk).

10. Size-Consistent Wavefunctions for Bond-Breaking: Equation-of-Motion Spin-Flip Model, 222nd

National ACS meeting, Chicago, August 2001 (contributed talk).

11. A New Approach to the Bond-Breaking Problem: Equation-of-Motion Spin-Flip Model, 41th

Sanibel symposium, Florida, February 2001.

12. Size-consistent Wavefunction for Non-Dynamical Correlation Energy: Valence Active SpaceVariational Brueckner Coupled-Cluster Doubles Model, 38th Sanibel symposium, Florida,February 1998.

13. Polyatomic Molecules: Electronic Structure and Dynamics in One Framework, West CoastTheoretical Conference, Berkeley, April 1997.

14. Dynamics of Electronic Energy Relaxation and Recombination in Rare-Gas Matrices: HClin Solid Ar, Femtochemistry: the Lausanne Conference, Lausanne, Switzerland, September1995.

15. Dynamics of Electronic Energy Relaxation and Recombination in Rare Gas Clusters, The XVIInternational symposium on Molecular Beams, Ma’ale Hachamisha, Israel, May 1995.

16. Coupling of Electronic and Nuclear Motions for Open-Shell Atoms in Solids, 208th ACS Na-tional meeting, Washington D.C., August 1994.

17. Dynamics of Open-Shell Atoms in Solids, Gordon Research Conference on Vibrational Spec-troscopy, Wolfeboro, August 1994.

18. Simulation of Vibrational Spectra of Matrix Isolated Molecules, International Conference onLow Temperature Chemistry, Moscow, Russia, December 1991.

Anna I. Krylov

Grant Support (in reverse chronological order)

(a) Current Research Funding:

2018-2021 Q4Q: Quantum Computation for Quantum Prediction of Materials and Molec-ular Properties, coPI, joint with R. Di Felice, M.B. Nardelli, M. Fornari,Department of Energy, Krylov’s part $456,231.

2018-2021 Molecules Functionalized with Cycling Centers for Quantum Information Sci-ence, coPI, joint with W. Campbell, A. Alexandrova, J. Caram, J.M. Doyle,E.R. Hudson, N. Hutzler, Department of Energy, Krylov’s part $315,000.

2018-2021 Theoretical Framework for New Magnetic Materials for Quantum Computingand Information Storage, Department of Energy, $450,000.

2018-2019 Harnessing the Power of Plasma to Do New Chemistry, Simons Foundation,$150,000.

2017-2021 Exploring Photochemical Dynamics of Permanganate in the Condensed Phase—Experiment and Theory, coPI with S. Ruhman; Binational Science Founda-tion (US-Israel), Krylov’s part $12,513.

2016-2019 New Methods for Non-Linear Spectroscopy of Molecules in Complex Envi-ronments by Combination of Coupled-Cluster and Polarizable Embedding Ap-proaches, National Science Foundation, $506,657.

2015-2018 Metastable Autoionizing States of Molecules and Radicals in Highly EnergeticEnvironments, Army Research O�ce, $441,143.

2016-2019 Theoretical Modeling of Spin-Forbidden Channels in Combustion Reactions,Department of Energy, $180,000.

2015-2020 S2I2: Impl: The Molecular Science Software Institute, National Science Foun-dation, coPI (PI is D. Crawford), Krylov’s part: $559,805.

2015-2018 Reaction Networks and Mechanisms: Discovery and Application in Combus-tion, AFOSR, coPI with H. Wang (PI), J. Pfaendtner, and D.R. Glowacki,Krylov’s part $575,000.

(b) Past Research Funding:

2012-2017 Simulating the Generation, Evolution and Fate of Electronic Excitations inMolecular and Nanoscale Materials with First Principles Methods, Depart-ment of Energy, coPI, joint with M. Head-Gordon et al, Krylov’s part: $600,000.

2013-2016 A Fresh Look at the Benzene Excimer: Experiment and Theory, coPI with S.Ruhman; Binational Science Foundation (US-Israel), Krylov’s part $22,000.

2012-2015 Metastable Autoionizing States of Molecules and Radicals in Highly EnergeticEnvironments, Army Research O�ce, $400,000.

2013-2016 Development and Applications of Electronic Structure Methods for Non-LinearSpectroscopy, National Science Foundation, $490,223.

2012-2015 Theoretical Modeling of Spin-Forbidden Channels in Combustion Reactions,Department of Energy, $400,000.

2012-2013 Collaborative Research: A Scientific Software Innovation Institute for Com-putational Chemistry and Materials Modeling (S2I2C2M2), National ScienceFoundation, coPI, joint with T. Daniel Crawford, Virginia Tech, Theresa Win-dus, Iowa State U., Robert Harrison, U. Tennessee; Krylov’s part: $130,369.

2012-2013 A Little Insight Goes a Long Way: First-Principle Modeling of ElectronicStructure of Organic Photovoltaic Devices for Solar Energy Conversion, seedlingProposal for EFRC at USC (CEN), $70,000.

2010-2013 Ab Initio Method Development for Mechanistic Studies of Charge TransportProcesses, National Science Foundation, $435,000.

2012 Bridge Funding Support from WISE program and Dornsife College of Letters,Arts, and Sciences.

2010-2013 Quantum Computation with E↵ective Fragment Potential, joint with J. Kong,Q-Chem, NIH-SBIR Phase II, $388,000.

2008-2011 Theoretical Modeling of Spin-Forbidden Channels in Combustion Reactions,Department of Energy, $377,000.

2008-2009 Development of Advanced QM/MM/MD Methodology for Modeling Biomolecules,joint with B.L. Grigorenko (Moscow State), CRDF, $65,000.

2006-2011 Collaborative Research: Cyberinfrastructure and Research Facilities: Centerfor Studying Electronic Structure and Spectroscopy of Open-Shell and Elec-tronically Excited Species, PI, co-PIs J. Bowman, W. Polik and W.-L. Wong,National Science Foundation, $2,609,700 total (USC’s part is $2,006,200).

2006-2009 Development and Applications of Equation-of-Motion Electronic StructureMethods for Open-Shell and Electronically Excited Species with Strongly Inter-acting States of Di↵erent Character, National Science Foundation, $390,000.

2006-2007 Quantum Computation with E↵ective Fragment Potential, joint with J. Kong,Q-Chem, NIH-SBIR Phase I, $103,546.

2005-2008 Theoretical Modeling of Spin-Forbidden Channels in Combustion Reactions,Department of Energy, $315,000.

2005-2008 First Principle Design of Novel Magnetic Materials, WISE Fund (USC),$15,000.

2003-2006 U.S.-Russia Collaborative Research: Combining the Spin-Flip Method with theHybrid QM/MM Approach, supplemental funding from the National ScienceFoundation, $64,684.

2003-2005 Alfred P. Sloan Research Fellowship, $40,000.

2002-2004 The Spin-Flip Modeling of Polyradicals: Ab Initio Study of Covalently BoundDimers, research grant from the Petroleum Research Fund (type AC), $80,000.

2002-2004 Parallelization of Coupled-Cluster Codes, WISE research grant (USC), $25,000.

2001-2006 Ab Initio Modeling of Radiationless Processes: Excited States of Open-ShellSpecies and Spin-Forbidden Reactions, CAREER award from the NationalScience Foundation, $488,040.

1999-2001 Ab Initio Modeling of Spin-Forbidden Channels in Photodissociation and inReactions of Diradicals, research grant from the Petroleum Research Fund(type G), $25,000.

1999 Non-Adiabatic Dynamics with Ab Initio Potential Energy Surfaces Generated’on the Fly’, research grant from the Zumberge Research and Innovation Fund(USC), $25,000.

1998-2003 Electronic Structure and Dynamics in Electronically Excited Polyatomic Sys-tems: Chemistry beyond Born-Oppenheimer Approximation, Camille and HenryDreyfus New Faculty Award, $25,000.

(c) External Funding for Educational Projects

2011-2012 Film Making and Science Communication, Burg Foundation, joint with C.Johnson, Burg Foundation, $16,500.

2007-2009 A.I. Krylov, REU Site: Snapshots of Chemistry: Visualization of Processes atthe Molecular Level, grant from the National Science Foundation, $208,695.

(d) Pending Research Proposals

2019-2022 New Coupled-Cluster Methods for Linear and Non-Linear Core-Level Spectro-scopies in Gas and Condensed Phase, National Science Foundation, $559,982.

Anna I. Krylov

Students and postdoctoral researchers supervised (1998-current)

Current:

Postdocs: Dr. Sven Kahler, Dr. Maxim Ivanov, Dr. Marwa Farag, Dr. Wojtek Skomorowskii,Dr. Kaushik Nanda, Dr. Alex Barrozo.

Ph.D. students: Tirthendu Sen, Sahil Gulania, Pavel Pokhilko.

Past (current employement shown in parenthesis when available):

Posdocs: Dr. Ilya Kaliman (Software Engineer, Q-Chem, Inc., Pleasanton), Dr. Samer Gozem(Assistant Professor, Georgia State University, Athlanta), Dr. Shirin Faraji (Associate Professor,University of Groningen, Netherlands), Dr. Matthias Schneider, Dr. Marc de Wergifosse (Postdoc,Bonn Univerity, Germany), Dr. Thomas Jagau (Habilitand and Liebig Fellow, Ludwig-Maximilians-Universitat Munchen), Dr. Adele Laurent (Charge de Recherche 2, University of Nantes, France),Dr. Debashree Ghosh (Associate Professor, IACS, Kolkata, India), Dr. Ksenia Bravaya (AssistantProfessor, Boston University), Dr. Yves Bernard, Dr. Tomasz Kus (Software Engineer, Sii, Poland),Dr. Kadir Diri (Director, HPC Center in Turkey), Dr. Euegen Kamarchik (Software Developer,LogicBlox), Dr. Arok Landau (Sta↵ Scientist, Technion), Dr. Liang Tao, Dr. Melania Oana,Dr. Prashant Manohar (Faculty, Birla Institute of Technology and Science, India), Dr. Tao Wang(Shanghai Supercomputer Center), Dr. Peter Itskowitz (deceased).

Ph.D. students (graduated): Dr. Natalie Orms (Amazon, Boston), Dr. Arman Sadybekov(Postdoc, USC), Dr. Anastasia Gunina (Postdoc, Iowa State/Ames NL), Dr. Xintin Feng (Postdoc,UC Berkeley and Q-Chem), Dr. Atanu Acharya (Postdoc, Yale), Dr. Dmitri Zuev (ResearchEngineer, Citadel), Dr. Kirill Khistyaev (Google), Dr. Anna Golubeva-Zadorozhnaya (RenaissanceCapital Investment Bank, Russia), Dr. Vitalii Vanovschi (Google), Dr. Evgeny Epifanovsky (ChiefOperating O�cer, Q-Chem, Inc, Pleasanton), Dr. Lucas Koziol (Research Scientist, Exxon Mobil),Dr. Vadim Mozhaiskiy (Thermo Fisher Scientific, San Diego), Dr. Piotr Pieniazek (deceased),Dr. Sergey Levchenko (Research Scientist, Fritz-Haber Institute, Berlin, Germany), Dr. LyudmilaSlipchenko (Professor, Purdue University).

Ph.D./M.Sc. students: Dr. N. Korovina (Ph.D. from USC), B. Qin (transferred to Com-puter Science), S.C. Tiwari (transferred to Physics), S. Dolgikh (M.Sc.), A.-M. Cristian, A. Tashen-e↵ (M.A.), V. Olkhovets.

Undergraduate students: L. Najera, A. Arslanova, R. Konoplev-Esgenburg, E. Phan (nowat USC), N. Orms (Ph.D. from USC), J. Lazzari-Dean (Ph.D. student at Berkeley), Dr. A. Gunina(Ph.D. from USC), M. Makarova, Dr. E. Sundstrom (Bloomberg, NYC), Dr. T. Kowalczyk (As-sociate Professor, Western Washington University), K. Koshelev, A. Nussdorf, S. Pudar, C. Crecca.