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.
Related Publications
299. A. Patra, A.I. Krylov, and S.M. Sharada
Simulating excited-state complex ensembles: Fluorescence and solvatochromism in amine-arene exciplexes
J. Chem. Phys.
159, 064101
(2023)
Abstract
PDF Supporting info
257. T. Sen, Y. Ma, I. Polyakov, B. L. Grigorenko, A. V. Nemukhin, and A. I. Krylov
Interplay between locally excited and charge transfer states
governs the photoswitching mechanism in fluorescent protein Dreiklang
J. Phys. Chem. B 125, 757 – 770
(2021)
Abstract
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126. K.B. Bravaya, E. Epifanovsky, and A.I. Krylov
Four bases score a run:
Ab initio calculations quantify a cooperative effect
of h-bonding and pi-stacking on ionization energy of adenine in the AATT
tetramer
J. Phys. Chem. Lett. 3, 2726 – 2732
(2012)
Abstract
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124. D. Ghosh, A. Acharya, S.C. Tiwari, and A.I. Krylov
Towards understanding the redox properties of model chromophores
from the green fluorescent protein family: An interplay between
conjugation, resonance stabilization, and solvent effects
J. Phys. Chem. B 116, 12398 – 12405
(2012)
Abstract
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121. D. Ghosh, A. Roy, R. Seidel, B. Winter, S.E. Bradforth, and A.I. Krylov
First-principle protocol for calculating ionization energies and redox
potentials of solvated molecules and ions: Theory and application to aqueous
phenol and phenolate
J. Phys. Chem. B 116, 7269 – 7280
(2012)
Abstract
PDF Supporting info
117. A. Golan, K.B. Bravaya, R. Kudirka, O. Kostko, S.R. Leone, A.I. Krylov, and M. Ahmed
Ionization of dimethyluracil dimers leads to facile proton transfer in the absence of H-bonds
Nature Chemistry 4, 323 – 329
(2012)
Abstract
PDF Supporting info
112. D. Ghosh, A. Golan, L.K. Takahashi, A.I. Krylov, and M. Ahmed
A VUV photoionization and ab initio determination of the ionization energy of a gas phase
sugar (deoxyribose)
J. Phys. Chem. Lett. 3, 97 – 101
(2012)
Abstract
PDF Supporting info
104. K. Khistyaev, K.B. Bravaya, E. Kamarchik, O. Kostko, M. Ahmed, and A.I. Krylov
The effect of microhydration on ionization energies of thymine
Faraday Disc. 150, 313 – 330
(2011)
Abstract
PDF
103. D. Ghosh, O. Isayev, L.V. Slipchenko, and A.I. Krylov
The effect of solvation on vertical ionization energy of thymine: From microhydration to bulk
J. Phys. Chem. A 115, 6028 – 6038
(2011)
Abstract
PDF Supporting info
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
PDF Supporting info
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
PDF
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
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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
Phys. Chem. Chem. Phys. 12, 2292 – 2307
(2010)
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
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
67. P.A. Pieniazek, S.E. Bradforth, and A.I. Krylov
Charge localization and Jahn-Teller distortions in the
benzene dimer cation
J. Chem. Phys. 129, 074104
(2008)
Abstract
PDF
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
PDF
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
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