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) 

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) 

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. Buck
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)