|
|
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
125. A.I. Krylov and P.M.W. Gill
Q-Chem: An engine for innovation
WIREs Comput. Mol. Sci., in press
(2012)
Abstract
PDF
124. A.D. Laurent, V.A. Mironov, P.P. Chapagain, A.V. Nemukhin, and A.I. Krylov
Exploring structural and optical properties of
fluorescent proteins by squeezing: Modeling high-pressure effects on the
mStrawberry and mCherry red fluorescent proteins
J. Phys. Chem. B 116, 12426 – 12440
(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
122. T. Kus and A. I. Krylov
De-perturbative corrections for charge-stabilized double ionization
potential equation-of-motion coupled-cluster method
J. Chem. Phys. 136, 244109
(2012)
Abstract
PDF
121. Y.A. Bernard, Y. Shao, and A.I. Krylov
General formulation of spin-flip time-dependent density
functional theory using non-collinear kernels: Theory, implementation,
and benchmarks
J. Chem. Phys. 136, 204103
(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
119. J. Fine, K. Diri, A.I. Krylov, C. Nemirow, Z. Lu, and C. Wittig
Electronic structure of tris(2-phenylpyridine)iridium:
Electronically excited and ionized states
Mol. Phys. 110, 1849 – 1862
(2012)
Abstract
PDF
118. C. Nemirow, J. Fine, Z. Lu, K. Diri, A.I. Krylov, and C. Wittig
Photoionization of tris(2-phenylpyridine)iridium
Mol. Phys. 110, 1893 – 1908
(2012)
Abstract
PDF
117. B. Grigorenko, A.V. Nemukhin, D.I. Morozov, I. Polyakov, K.B. Bravaya, and A.I. Krylov
Towards molecular-level characterization of photo-induced decarboxylation of the green fluorescent protein: Accessibility of the charge-transfer states
J. Chem. Theor. Chem. 8, 1912 – 1920
(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
115. E. Kamarchik, C.P. Rodrigo, J.M. Bowman, H. Reisler, and A.I. Krylov
Overtone-induced dissociation and isomerization dynamics of the c radical (CH2OH and CD2OH).
Part I: A theoretical study.
J. Chem. Phys. 136, 084304
(2012)
Abstract
PDF Supporting info
114. K.B. Bravaya, O.M. Subach, N. Korovina, V.V. Verkhusha, and A.I. Krylov
An insight into the common mechanism of the chromophore
formation in the red fluorescent proteins:
The elusive blue intermediate revealed
J. Am. Chem. Soc. 134, 2807 – 2814
(2012)
Abstract
PDF Supporting info
113. K. Diri and A.I. Krylov
Electronic states of the benzene dimer: A simple case of complexity
J. Phys. Chem. A 116, 653 – 662
(2012)
Abstract
PDF Supporting info
112. K.B. Bravaya, B.L. Grigorenko, A.V. Nemukhin, and A.I. Krylov
Quantum chemistry behind bioimaging:
Insights from ab initio studies of fluorescent proteins and their chromophores
Acc. Chem. Res. 45, 265 – 275
(2012)
Abstract
PDF
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
|
