71. B.C. Shepler, E. Epifanovsky, P. Zhang, J. Bowman, A.I. Krylov, and K. Morokuma
Photodissociation dynamics of formaldehyde initiated at the T₁/S₀ minimum energy crossing configuration
J. Phys. Chem. A 112, 13267 – 13270 (2008) Abstract  PDF 

70. 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 and double substitutions
J. Chem. Phys. 129, 194105 (2008) Abstract  PDF 

69. V.A. Mozhayskiy, J.D. Savee, J.E. Mann, R.E. Continetti, and A.I. Krylov
Conical for stepwise, glancing for concerted: The role of the excited state topology in three-body dissociation of sym-triazine
J. Phys. Chem. A 112, 12345–12354 (2008) Abstract  PDF 

68. B. Karpichev, H. Reisler, A.I. Krylov, and K. Diri
Effect of hyperconjugation on ionization energies of hydroxyalkyl radicals
J. Phys. Chem. A 112, 9965 – 9969 (2008) Abstract  PDF 

67. P.A. Pieniazek, S.E. Bradforth, and A.I. Krylov
Charge localization and Jahn-Teller distortions in the benzene dimer cation
J. Chem. Phys. 129, 074104 (2008) Abstract  PDF 

66. E. Epifanovsky, K. Kowalski, P.-D. Fan, M. Valiev, S. Matsika, and A.I. Krylov
On the electronically excited states of uracil
J. Phys. Chem. A 112, 9983 – 9992 (2008) Abstract  PDF 

65. J.D. Savee, V.A. Mozhayskiy, J.E. Mann, A.I. Krylov, and R.E. Continetti
The role of excited state topology in three-body dissociation of sym-triazine
Science 321, 826 (2008) Abstract  PDF 

64. P.A. Pieniazek, J. VandeVondele, P. Jungwirth, A.I. Krylov, and S.E. Bradforth
Electronic structure of the water dimer cation
J. Phys. Chem. A 112, 6159 – 6170 (2008) Abstract  PDF 

63. L. Koziol, Y. Wang, B.J. Braams, J.M. Bowman, and A. I. Krylov
The theoretical prediction of infrared spectra of trans- and cis- hydroxycarbene calculated using full dimensional ab initio potential energy and dipole moment surfaces
J. Chem. Phys 128, 204310 (2008) Abstract  PDF 

62. A. I. Krylov
Equation-of-motion coupled-cluster methods for open-shell and electronically excited species: The hitchhiker's guide to Fock space
Ann. Rev. Phys. Chem. 59, 433 – 462 (2008) Abstract  Full text 

61. V. Vanovschi, A. I. Krylov, and P. G. Wenthold
Structure, vibrational frequencies, ionization energies, and photoelectron spectrum of the para-benzyne radical anion
Theor. Chem. Acc. 120, 45 – 58 (2008) Abstract  PDF 

60. I. Fedorov, L. Koziol, G. Li, H. Reisler, and A. I. Krylov
Vibronic structure and ion core interactions in Rydberg states of diazomethane: An experimental and theoretical investigation
J. Phys. Chem. A 111, 13347 – 13357 (2007) Abstract  PDF (144 kB) 

59. C.M. Oana and A.I. Krylov
Dyson orbitals for ionization from the ground and electronically excited states within equation-of-motion coupled-cluster formalism: Theory, implementation, and examples
J. Chem. Phys. 127, 234106 (2007) Abstract  PDF (873 kB) 

58. A.A. Golubeva, A.V. Nemukhin, S.J. Klippenstein, L.B. Harding, and A.I. Krylov
Performance of the spin-flip and multi-reference methods for bond-breaking in hydrocarbons: A benchmark study
J. Phys. Chem. A 111, 13264 – 13271 (2007) Abstract  PDF (162 kB) 

57. P. A. Pieniazek, S. A. Arnstein, S. E. Bradforth, A. I. Krylov, and C. D. Sherrill
Benchmark full configuration interaction and EOM-IP-CCSD results for prototypical charge transfer systems: Noncovalent ionized dimers
J. Chem. Phys. 127, 164110 (2007) Abstract  PDF (1542 kB) 

56. T. Kowalczyk and A. I. Krylov
Electronic structure of carbon trioxide and vibronic interactions involving Jahn-Teller states
J. Phys. Chem. A 111, 8271 – 8276 (2007) Abstract  PDF (87 kB) 

55. E. Epifanovsky and A. I. Krylov
Direct location of the minimum point on intersection seams of potential energy surfaces with equation-of-motion coupled-cluster methods
Mol. Phys. 105, 2515 – 2525 (2007) Abstract  PDF (240 kB) 

54. P. A. Pieniazek, A. I. Krylov, and S. E. Bradforth
Electronic structure of the benzene dimer cation
J. Chem. Phys. 127, 044317 (2007) Abstract  PDF (981 kB) 

53. I. Fedorov, L. Koziol, G. Li, J.A. Parr, A. I. Krylov, and H. Reisler
Theoretical and experimental investigations of the electronic Rydberg states of diazomethane: Assignments and state interactions
J. Phys. Chem. A 111, 4557 – 4566 (2007) Abstract  PDF (282 kB) 

52. L. Koziol, M. Winkler, K.N. Houk, S. Venkataramani, W. Sander, and A. I. Krylov
The 1,2,3-tridehydrobenzene triradical: ²B or not ²B? The answer is ²A!
J. Phys. Chem. A 111, 5071 – 5080 (2007) Abstract  PDF (164 kB) 

51. 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) Abstract  PDF (1048 kB) 

50. T. Wang and A. I. Krylov
Electronic structure of the two dehydro-meta-xylylene triradicals and their derivatives
Chem. Phys. Lett. 426, 196 – 200 (2006) Abstract  PDF (132 kB) 

49. V. A. Mozhayskiy, D. Babikov, and A. I. Krylov
Conical and glancing Jahn-Teller intersections in the cyclic trinitrogen cation
J. Chem. Phys. 124, 224309 (2006) Abstract  PDF (944 kB) 

48. 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, and M. Head-Gordon
Advances in methods and algorithms in a modern quantum chemistry program package
Phys. Chem. Chem. Phys. 8, 3172 – 3191 (2006) Abstract  PDF (863 kB) 

47. S. V. Levchenko, H. Reisler, A. I. Krylov, O. Geßner, A. Stolow, H. Shi, and A. L. L. East
Photodissociation dynamics of the NO dimer: 1. Theoretical overview of the ultraviolet excited states
J. Chem. Phys. 125, 084301 (2006) Abstract  PDF (656 kB) 

46. O. Geßner, A. M. D. Lee, J. P. Shaffer, 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
Femtosecond multi-dimensional imaging of a molecular dissociation
Science 311, 219 – 222 (2006) Abstract  PDF (532 kB) 

45. L. Koziol, S. V. Levchenko, and A. I. Krylov
Beyond vinyl: Electronic structure of unsaturated propen-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) Abstract  PDF (270 kB) 

44. P. A. Pieniazek, S. E. Bradforth, and A. I. Krylov
Spectroscopy of the cyano radical in an aqueous environment
J. Phys. Chem. A 110, 4854 – 4865 (2006) Abstract  PDF (914 kB) 

43. L.V. Slipchenko and A.I. Krylov
Efficient strategies for accurate calculations of electronic excitation and ionization energies: Theory and application to the dehydro-meta-xylylene anion
J. Phys. Chem. A 110, 291 – 298 (2006) Abstract  PDF (150 kB) 

42. 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 (2005) Abstract  PDF (173 kB) 

41. A. I. Krylov
Triradicals
J. Phys. Chem. A 109, 10638 – 10645 (2005) Abstract  PDF (180 kB) 

40. T. Wang and A. I. Krylov
The effect of substituents on electronic states ordering in meta-xylylene diradicals: Qualitative insights from quantitative studies
J. Chem. Phys. 123, 104304 (2005) Abstract  PDF (111 kB) 

39. A. I. Krylov
The spin-flip equation-of-motion coupled-cluster electronic structure method for a description of excited states, bond-breaking, diradicals, and triradicals
Acc. Chem. Res. 39, 83 – 91 (2006) Abstract  PDF (246 kB) 

38. S. V. Levchenko, T. Wang, and A. I. Krylov
Analytic gradients for the spin-conserving and spin-flipping equation-of-motion coupled-cluster models with single and double substitutions
J. Chem. Phys. 122, 224106 (2005) Abstract  PDF (146 kB) 

37. T. E. Munsch, L. V. Slipchenko, A. I. Krylov, and P. G. Wenthold
Reactivity and Structure of the 5-Dehydro-m-xylylene Anion
J. Org. Chem. 69, 5735 – 5741 (2004) Abstract  PDF (180 kB) 

36. A. M. C. Cristian, Y. Shao, and A. I. Krylov
Bonding patterns in benzene triradicals from structural, spectroscopic, and thermochemical perspectives
J. Phys. Chem. A 108, 6581 – 6588 (2004) Abstract  PDF (151 kB) 

35. L. V. Slipchenko, T. E. Munsch, P. G. Wenthold, and A. I. Krylov
5-Dehydro-1,3-quinodimethane: A hydrocarbon with an open-shell doublet ground state
Angew. Chem. Int. Ed. 43, 742 – 745 (2004) Abstract  PDF (167 kB) 

34. S. V. Levchenko and A. I. Krylov
Equation-of-motion spin-flip coupled-cluster model with single and double substitutions: Theory and application to cyclobutadiene
J. Chem. Phys. 120, 175 – 185 (2004) Abstract  PDF (195 kB) 

33. A. M. C. Cristian and A. I. Krylov
Electronic structure of the π-bonded Al-C₂H₄ complex: Characterization of the ground and low-lying excited states
J. Chem. Phys. 118, 10912 – 10918 (2003) Abstract  PDF (106 kB) 

32. L. V. Slipchenko and A. I. Krylov
Electronic structure of the 1,3,5-tridehydrobenzene triradical in its ground and excited states
J. Chem. Phys. 118, 9614 – 9622 (2003) Abstract  PDF (127 kB) 

31. J. S. Sears, C. D. Sherrill, and A. I. Krylov
A spin-complete version of the spin-flip approach to bond breaking: What is the impact of obtaining spin eigenfunctions?
J. Chem. Phys. 118, 9084 – 9094 (2003) Abstract  PDF (150 kB) 

30. S. V. Levchenko, A. V. Demyanenko, V. L. Dribinski, A. B. Potter, H. Reisler, and A. I. Krylov
Rydberg-valence interactions in CH₂Cl→CH₂+Cl photodissociation: Dependence of absorption probability on ground state vibrational excitation
J. Chem. Phys. 118, 9233 – 9240 (2003) Abstract  PDF (119 kB) 

29. L. V. Slipchenko and A. I. Krylov
Electronic structure of the trimethylenemethane diradical in its ground and electronically excited states: Bonding, equilibrium geometries and vibrational frequencies
J. Chem. Phys. 118, 6874 – 6883 (2003) Abstract  PDF (138 kB) 

28. Y. Shao, M. Head-Gordon, and A. I. Krylov
The spin-flip approach within time-dependent density functional theory: Theory and applications to diradicals
J. Chem. Phys. 118, 4807 – 4818 (2003) Abstract  PDF (185 kB) 

27. A. I. Krylov, L. V. Slipchenko, and S. V. Levchenko
Breaking the curse of the non-dynamical correlation problem: The spin-flip method
ACS Symposium Series 958, 89 – 102 (2007) PDF (657 kB) 

26. 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) Abstract  PDF (237 kB) 

25. 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 106, 5169 – 5176 (2002) Abstract  PDF (86 kB) 

24. A. I. Krylov and C. D. Sherrill
Perturbative corrections to the equation-of-motion spin-flip SCF model: Application to bond-breaking and equilibrium properties of diradicals
J. Chem. Phys. 116, 3194 – 3203 (2002) Abstract  PDF (122 kB) 

23. A. I. Krylov
Spin-flip configuration interaction: An electronic structure model that is both variational and size-consistent
Chem. Phys. Lett. 350, 522 – 530 (2001) Abstract  PDF (148 kB) 

22. P. Jungwirth and A. I. Krylov
Small doped ³He clusters: A systematic quantum chemistry approach to fermionic nuclear wavefunctions and energies
J. Chem. Phys. 115, 10214 – 10219 (2001) Abstract  PDF (84 kB) 

21. 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) Abstract  PDF (133 kB) 

20. A. I. Krylov
Size-consistent wave functions for bond-breaking: The equation-of-motion spin-flip model
Chem. Phys. Lett. 338, 375 – 384 (2001) Abstract  PDF (114 kB) 

19. A. I. Krylov
Spin-contanination in coupled-cluster wavefunctions
J. Chem. Phys. 113, 6052 – 6062 (2000) Abstract  PDF (144 kB) 

18. A. I. Krylov, C. D. Sherrill, and M. Head-Gordon
Excited states theory for optimized orbitals and valence optimized orbitals coupled-cluster doubles models
J. Chem. Phys. 113, 6509 – 6527 (2000) Abstract  PDF (212 kB) 

17. 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. Rassolov, 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, and J. A. Pople
Q-Chem 2.0: A high performance ab initio electronic structure program package
J. Comp. Chem. 21, 1532 – 1548 (2000) Abstract  PDF (283 kB) 

16. S. R. Gwaltney, C. D. Sherrill, M. Head-Gordon, and A. I. Krylov
Second order perturbation corrections to singles and doubles coupled-cluster methods: General theory and applications to the valence optimized doubles model
J. Chem. Phys. 113, 3548 – 3560 (2000) Abstract  PDF (173 kB) 

15. M. Niv, A. I. Krylov, R. B. Gerber, and U. Buch
Photodissociation of HCl on the surface of Ar_n(HCl) cluster: Nonadiabatic molecular dynamics simulations
J. Chem. Phys. 110, 11047 – 11053 (1999) PDF (161 kB) 

14. A. I. Krylov, C. D. Sherrill, E. F. C. Byrd, and M. Head-Gordon
Size-consistent wavefunction for non-dynamical correlation energy: Valence active space variational Brueckner coupled-cluster doubles model
J. Chem. Phys. 109, 10669 – 10678 (1998) Abstract  PDF (170 kB) 

13. C. D. Sherrill, A. I. Krylov, E. F. C. Byrd, and M. Head-Gordon
Energies and analytic gradients for a coupled-cluster doubles model using variational Brueckner orbitals: Application to symmetry breaking in O₄⁺
J. Chem. Phys. 109, 4171 – 4181 (1998) Abstract  PDF (221 kB) 

12. M. Niv, A. I. Krylov, and R. B. Gerber
Photodissociation, electronic relaxation and recombination of HCl in Ar_n(HCl) clusters: Nonadiabatic molecular dynamics simulations
Discuss. Faraday Soc. 108, 243 – 254 (1997) PDF (72 kB) 

11. A. I. Krylov and R. B. Gerber
Photodissociation dynamics of HCl in solid Ar: Cage exit, nonadiabatic transitions and recombination
J. Chem. Phys. 106, 6574 – 6587 (1997) PDF (431 kB) 

10. A. I. Krylov, R. B. Gerber, and R. D. Coalson
Nonadiabatic dynamics and electronic energy relaxation of Cl(²P) atoms in solid Ar
J. Chem. Phys. 105, 4626 – 4635 (1996) PDF (263 kB) 

9. A. I. Krylov, R. B. Gerber, M. A. Gaveau, J. M. Mestdagh, B. Schilling, and J. P. Visticot
Spectroscopy, polarization and non-adiabatic dynamics of electronically excited Ba(Ar)_n clusters: Theory and experiment
J. Chem. Phys. 104, 3651 – 3663 (1996) PDF (283 kB) 

8. A. I. Krylov and R. B. Gerber
Dynamics of electronic energy relaxation and recombination in rare-gas matrices
Ultrafast chemical and physical processes in molecular systems. Proceedings of femtochemistry: The Lausanne conference. Lausanne, Switzerland 4 – 8 September 1995, edited by M.Chergui, World Scientific Publishing Co, Singapore, 628 – 632 (1996)

7. R. B. Gerber, P. Jungwirth, E. Fredj, and A. I. Krylov
Quantum molecular dynamics simulations of processes in many-atom systems
Ultrafast chemical and physical processes in molecular systems. Proceedings of femtochemistry: The Lausanne conference. Lausanne, Switzerland 4 – 8 September 1995, edited by M.Chergui, World Scientific Publishing Co, Singapore, 166 – 171 (1996)

6. A. I. Krylov and R. B. Gerber
Reorientation dynamics of electronic orbitals in condensed phases. Simulations of F(²P) atoms in solid Kr
Chem. Phys. Lett. 231, 395 – 400 (1994)

5. A. I. Krylov, R. B. Gerber, and V. A. Apkarian
Adiabatic approximation and non-adiabatic effects for open-shell atoms in an inert solvent: F atoms in solid Kr
J. Phys. Chem. (special issue on Chemistry in Matrices) 189, 261 – 272 (1994)

4. A. I. Krylov and R. B. Gerber
Photodissociation of ICN in solid and in liquid Ar: Dynamics of the cage effect and of excited state isomerization
J. Chem. Phys. 100, 4242 – 4252 (1994) PDF (1511 kB) 

3. R. B. Gerber and A. I. Krylov
Dynamics of the cage effect for molecular photodissociation in solids
Reaction dynamics in clusters and condensed phases, edited by J. Jortner et al., 509 – 520 (1994)

2. A. I. Krylova, A. V. Nemukhin, and N. F. Stepanov
Vibrational matrix shift simulations of SO₂ in rare gases: Importance of many-body effects
J. of Mol. Struct. (Theochem) 262, 55 – 64 (1992)

1. A. I. Krylova, V. I. Pupyschev, and A. V. Nemukhin
Simulation of vibrational spectra of matrix isolated aluminum oxide molecules
Vestnik Moskovskogo Universiteta. Khimiya 46, 556 – 560 (1991)