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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, submitted
(2009)
Abstract
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., submitted
(2009)
Abstract
88. A.A.Zadorozhnaya and A.I. Krylov
Ionization-induced structural changes in uracil dimers and their spectroscopic signatures
J. Chem. Theor. Comput., submitted
(2009)
Abstract
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., in press
(2009)
Abstract
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., submitted
(2009)
Abstract
85. C.M. Oana and A.I. Krylov
Cross sections and photoelectron angular distributions
in photodetachment from negative ions using
equation-of-motion coupled-cluster Dyson orbitals
J. Chem. Phys. 131, 124114
(2009)
Abstract
PDF
84. P.U. Manohar, J.F. Stanton, and A.I. Krylov
Perturbative triples correction for the
equation-of-motion coupled-cluster wave functions
with single and double substitutions for ionized states:
Theory, implementation, and examples
J. Chem. Phys. 131, 114112
(2009)
Abstract
PDF
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
PDF
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)
PDF
81. I. Polyakov, E. Epifanovsky, B. Grigorenko, A.I. Krylov, and A.V. Nemukhin
Quantum chemical benchmark studies of the electronic properties of
the green fluorescent protein chromophore: II. Cis-trans isomerization
in water
J. Chem. Theor. Comput. 5, 1907 – 1914
(2009)
Abstract
PDF
80. E. Epifanovsky, I. Polyakov, B. Grigorenko, A.V. Nemukhin, and A.I. Krylov
Quantum chemical benchmark studies of the electronic properties of
the green fluorescent protein chromophore: I. Electronically excited and
ionized states of
the anionic chromophore in the gas phase
J. Chem. Theor. Comput. 5, 1895 – 1906
(2009)
Abstract
PDF
79. A.B. McCoy, A.I. Krylov, and V. Buch
Preface to the Robert Benny Gerber Festschrift
J. Phys. Chem. A 113, 7161 – 7162
(2009)
PDF
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
PDF
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
76. A.A. Golubeva, P.A. Pieniazek, and A.I. Krylov
A new electronic structure method for doublet states:
configuration interaction in the space of ionized 1h and 2h1p determinants
J. Chem. Phys. 130, 124113
(2009)
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
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
PDF
73. D. Casanova, L.V. Slipchenko, A.I. Krylov, and M. Head-Gordon
Double spin-flip approach within equation-of-motion coupled
cluster and conguration interaction formalisms: Theory,
implementation and examples
J. Chem. Phys. 130, 044103
(2009)
Abstract
PDF
72. A.A. Golubeva and A.I. Krylov
The effect of pi-stacking and H-bonding on ionization energies of a nucleobase: Uracil dimer cation
Phys. Chem. - Chem. Phys. 11, 1303
(2009)
Abstract
PDF Supporting info
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