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  PDF Supporting info

123. 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  PDF Supporting info

120. 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

116. 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

111. 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  PDF Supporting info

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  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  PDF (981 kB)