96. P.U. Manohar, L. Koziol, and A.I. Krylov
Effect of a heteroatom on bonding patterns and triradical stabilization energies of 2,4,6-tridehydropyridine versus 1,3,5-tridehydrobenzene: Erratum
J. Phys. Chem. A 114, 6558 (2010) PDF 

95. V. Mozhayskiy, D.J. Goebbert, L. Velarde, A. Sanov, and A.I. Krylov
Electronic structure and spectroscopy of oxyallyl: A theoretical study
J. Phys. Chem. A 114, 6935 – 6943 (2010) Abstract  PDF Supporting info

91. 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) Abstract  PDF Supporting info

75. P.U. Manohar, L. Koziol, and A.I. Krylov
Effect of a heteroatom on bonding patterns and triradical stabilization energies of 2,4,6-tridehydropyridine versus 1,3,5-tridehydrobenzene
J. Phys. Chem. A 113, 2591 – 2599 (2009) Abstract  PDF Supporting info

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 

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) 

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) 

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) 

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) 

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) 

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) 

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)