Electronic Structure Lab

Gallery of journal covers


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

D. Ghosh et al.
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)


   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

K.B. Bravaya et al.
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)

Preface to the Robert Benny Gerber Festschrift

A.B. McCoy et al.
Preface to the Robert Benny Gerber Festschrift
J. Phys. Chem. A 113, 7161 – 7162 (2009)

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

V.A. Mozhayskiy and A.I. Krylov
Jahn-Teller distortions in the electronically excited states of sym-triazine
Mol. Phys. 107, 929 – 938 (2009)

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

V.A. Mozhayskiy et al.
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)

Electronic structure of the water dimer cation

P.A. Pieniazek et al.
Electronic structure of the water dimer cation
J. Phys. Chem. A 112, 6159 – 6170 (2008)

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

L. Koziol et al.
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)

Spectroscopy of the cyano radical in an aqueous environment

P. A. Pieniazek et al.
Spectroscopy of the cyano radical in an aqueous environment
J. Phys. Chem. A 110, 4854 – 4865 (2006)

Triradicals

A. I. Krylov
Triradicals
J. Phys. Chem. A 109, 10638 – 10645 (2005)

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

L. V. Slipchenko et al.
5-Dehydro-1,3-quinodimethane: A hydrocarbon with an open-shell doublet ground state
Angew. Chem. Int. Ed. 43, 742 – 745 (2004)