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119. 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)
Abstract
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118. C. Nemirow, J. Fine, Z. Lu, K. Diri, A.I. Krylov, and C. Wittig
Photoionization of tris(2-phenylpyridine)iridium
Mol. Phys. 110, 1893 – 1908
(2012)
Abstract
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115. E. Kamarchik, C.P. Rodrigo, J.M. Bowman, H. Reisler, and A.I. Krylov
Overtone-induced dissociation and isomerization dynamics of the c radical (CH2OH and CD2OH).
Part I: A theoretical study.
J. Chem. Phys. 136, 084304
(2012)
Abstract
PDF Supporting info
113. 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)
Abstract
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110. J.C. Marcum, A.I. Krylov, and J.M. Weber
Spectroscopy and fragmentation of under-coordinated bromoiridates
J. Phys. Chem. A 115, 13482–13488
(2011)
Abstract
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101. E. Kamarchik, L. Koziol, H. Reisler, J.M. Bowman, and A.I. Krylov
A roaming pathway leads to unexpected water+vinyl products in
C2H4OH dissociation
J. Phys. Chem. Lett. 1, 3058 – 3065
(2010)
Abstract
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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)
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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
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93. E. Kamarchik, O. Kostko, J.M. Bowman, M. Ahmed, and A.I. Krylov
Spectroscopic signatures of proton transfer dynamics in the water dimer cation
J. Chem. Phys. 132, 194311
(2010)
Abstract
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92. B. Karpichev, L. Koziol, K. Diri, H. Reisler, and A.I. Krylov
Electronically excited and ionized states of the CH2CH2OH
radical: A theoretical study
J. Chem. Phys. 132, 114308
(2010)
Abstract
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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
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83. L. Koziol, V.A. Mozhayskiy, B.J. Braams, J.M. Bowman, and A.I. Krylov
Ab initio calculation of photoelectron spectra of the hydroxycarbene diradicals
J. Phys. Chem. A 113, 7802 – 7809
(2009)
Abstract
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82. 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)
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78. I. Fedorov, L. Koziol, A.K. Mollner, A.I. Krylov, and H. Reisler
Multiphoton ionization and dissociation of diazirine: A
theoretical and experimental study
J. Phys. Chem. A 113, 7412 – 7421
(2009)
Abstract
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77. P.A. Pieniazek, E.J. Sundstrom, S.E. Bradforth, and A.I. Krylov
The degree of initial hole localization/delocalization in ionized water clusters
J. Phys. Chem. A 113, 4423 – 4429
(2009)
Abstract
PDF
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
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74. V.A. Mozhayskiy and A.I. Krylov
Jahn-Teller distortions in the electronically excited states of sym-triazine
Mol. Phys. 107, 929 – 938
(2009)
Abstract
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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
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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
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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
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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
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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
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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
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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
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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
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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)
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)
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)
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)
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)
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)
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)
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)
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)
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