Gallery of journal covers

New algorithms for iterative matrix-free eigensolvers in quantum chemistry

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  PDF 

First-principle protocol for calculating ionization energies and redox potentials of solvated molecules and ions: Theory and application to aqueous phenol and phenolate

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

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

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 

Preface to the Robert Benny Gerber Festschrift

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 

Jahn-Teller distortions in the electronically excited states of sym-triazine

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  PDF 

Conical for stepwise, glancing for concerted: The role of the excited state topology in three-body dissociation of sym-triazine

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  PDF 

Electronic structure of the water dimer cation

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 

Beyond vinyl: Electronic structure of unsaturated propen-1-yl, propen-2-yl, 1-buten-2-yl, and trans-2-buten-2-yl hydrocarbon radicals

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) 

Spectroscopy of the cyano radical in an aqueous environment

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) 

Triradicals

41. A. I. Krylov
Triradicals
J. Phys. Chem. A 109, 10638 – 10645 (2005) Abstract  PDF (180 kB) 

5-Dehydro-1,3-quinodimethane: A hydrocarbon with an open-shell doublet ground state

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)