Electronic structure of model charge transport systems: from helium dimer to DNA

In collaboration with several experimental groups (Musa Ahmed, LBNL, Steve Bradforth, USC), we investigate electronic structure and spectroscopy of building blocks of DNA in gas phase, small clusters, and in solutions. We found that weak non-covalent interactions (pi-stacking, h-bonding) have significant effect on ionization energies of nucleobases. This work contributes towards our understanding of radiative and oxidative damage of DNA.

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124. D. Ghosh, A. Acharya, S.C. Tiwari, and A.I. Krylov
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121. D. Ghosh, A. Roy, R. Seidel, B. Winter, S.E. Bradforth, and A.I. Krylov
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117. A. Golan, K.B. Bravaya, R. Kudirka, O. Kostko, S.R. Leone, A.I. Krylov, and M. Ahmed
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112. D. Ghosh, A. Golan, L.K. Takahashi, A.I. Krylov, and M. Ahmed
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104. K. Khistyaev, K.B. Bravaya, E. Kamarchik, O. Kostko, M. Ahmed, and A.I. Krylov
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103. D. Ghosh, O. Isayev, L.V. Slipchenko, and A.I. Krylov
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90. A.A. Zadorozhnaya and A.I. Krylov
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88. A.A.Zadorozhnaya and A.I. Krylov
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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
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Charge localization and Jahn-Teller distortions in the benzene dimer cation
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Electronic structure of the water dimer cation
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54. P. A. Pieniazek, A. I. Krylov, and S. E. Bradforth
Electronic structure of the benzene dimer cation
J. Chem. Phys. 127, 044317 (2007) Abstract  PDF (981 kB)