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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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100. 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 systems described by
the Effective Fragment Potential method: Theory and application to
nucleobase oligomers
J. Phys. Chem. A 114, 12739 – 12754
(2010)
Abstract
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99. K.B. Bravaya, O. Kostko, S. Dolgikh, A. Landau, M. Ahmed, and A.I. Krylov
Electronic structure and spectroscopy of nucleic acid bases:
Ionization energies, ionization-induced structural changes, and photoelectron
spectra
J. Phys. Chem. A 114, 12305 – 12317
(2010)
Abstract
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98. I. Polyakov, B. Grigorenko, E. Epifanovsky, A.I. Krylov, and A.V. Nemukhin
Potential energy landscape of the electronic states of the GFP chromophore in different protonation
forms: Electronic transition energies and conical intersections
J. Chem. Theor. Comput. 6, 2377 – 2387
(2010)
Abstract
PDF Supporting info
97. M. Khrenova, A.V. Nemukhin, B. Grigorenko, A.I. Krylov, and T. Domratcheva
Quantum chemistry calculations provide support to the mechanism of the
light-induced structural changes in the flavin-binding photoreceptor protein
J. Chem. Theor. Comput. 6, 2293 – 2302
(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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94. E. Epifanovsky, I. Polyakov, B. Grigorenko, A.V. Nemukhin, and A.I. Krylov
The effect of oxidation on the electronic structure of the green
fluorescent protein chromophore
J. Chem. Phys. 132, 115104
(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
PDF
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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90. A.A. Zadorozhnaya and A.I. Krylov
Zooming into pi-stacked manifolds of nucleobases:
Ionized states of dimethylated uracil dimers
J. Phys. Chem. A 114, 2001 – 2009
(2010)
Abstract
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89. O. Kostko, K.B. Bravaya, A.I. Krylov, and M. Ahmed
Ionization of cytosine monomer and dimer studied by VUV photoionization
and electronic structure calculations
Phys. Chem. Chem. Phys. 12, 2860 – 2872
(2010)
Abstract
PDF
88. A.A.Zadorozhnaya and A.I. Krylov
Ionization-induced structural changes in uracil dimers and their spectroscopic signatures
J. Chem. Theor. Comput. 6, 705 – 717
(2010)
Abstract
PDF Supporting info
87. K.B. Bravaya, O. Kostko, M. Ahmed, and A.I. Krylov
The effect of pi-stacking, h-bonding, and electrostatic 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)
Abstract
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86. A. Landau, K. Khistyaev, S. Dolgikh, and A.I. Krylov
Frozen natural orbitals for ionized states within equation-of-motion coupled-cluster formalism
J. Chem. Phys. 132, 014109
(2010)
Abstract
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