| Gallery of journal covers
211. S. Matsika and A.I. Krylov
Introduction: Theoretical modeling of excited-state processes
Chem. Rev.
118, 6925 – 6926
(2018)
Abstract
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197. N. Orms and A.I. Krylov
Singlet-triplet energy gaps and the degree of
diradical character in binuclear copper molecular magnets
characterized by spin-flip density functional theory
Phys. Chem. Chem. Phys. 20, 13095 – 13662
(2018)
Abstract
PDF Supporting info | 
196. N. Orms and A.I. Krylov
Modeling photoelectron spectra of CuO, Cu2O, and CuO2 anions with equation-of-motion coupled-cluster methods: An adventure in Fock space
J. Phys. Chem. A 122, 3653 – 3664
(2018)
Abstract
PDF Supporting info | 
154. D. Zuev, E. Vecharynski, C. Yang, N. Orms, and A.I. Krylov
New algorithms for iterative matrix-free eigensolvers in
quantum chemistry
J. Comp. Chem. 36, 273 – 284
(2015)
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 | 
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
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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 | 
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
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69. V.A. Mozhayskiy, J.D. Savee, J.E. Mann, R.E. Continetti, and A.I. Krylov
Conical for stepwise, glancing for concerted:
The role of the excited state topology in
three-body dissociation of sym-triazine
J. Phys. Chem. A 112, 12345–12354
(2008)
Abstract
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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
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45. L. Koziol, S. V. Levchenko, and A. I. Krylov
Beyond vinyl: Electronic structure of unsaturated
propen-1-yl, propen-2-yl,
1-buten-2-yl, and
trans-2-buten-2-yl hydrocarbon radicals
J. Phys. Chem. A 110, 2746 – 2758
(2006)
Abstract
PDF (270 kB) | 
44. P. A. Pieniazek, S. E. Bradforth, and A. I. Krylov
Spectroscopy of the cyano radical in an aqueous environment
J. Phys. Chem. A 110, 4854 – 4865
(2006)
Abstract
PDF (914 kB) | 
41. A. I. Krylov
Triradicals
J. Phys. Chem. A 109, 10638 – 10645
(2005)
Abstract
PDF (180 kB) | 
35. L. V. Slipchenko, T. E. Munsch, P. G. Wenthold, and A. I. Krylov
5-Dehydro-1,3-quinodimethane: A hydrocarbon with an open-shell
doublet ground state
Angew. Chem. Int. Ed. 43, 742 – 745
(2004)
Abstract
PDF (167 kB) |
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