M.G. Springer, N.C. Hlavacek, S.P. Jagusch, A.R. Johnson, S. Drucker
Cavity ringdown spectrum of the T₁(n;π*)←S₀ transition of 4-cyclopentene-1,3-dione
J. Phys. Chem. A, submitted (2009)

G. Czako, B.C. Shepler, B.J. Braams, J.M. Bowman
Accurate ab initio potential energy surface, dynamics, and thermochemistry of the F+CH₄→HF+CH₃ reaction
J. Chem. Phys., 130, 084301 (2009)

L. Koziol, V.A. Mozhayskiy, B.J. Braams, J.M. Bowman, A. I. Krylov
Photoelectron spectra of the hydroxycarbene diradicals
J. Phys. Chem. A, submitted (2009)

H. Reisler , A.I. Krylov
Interacting Rydberg and valence states in radicals and molecules: Experimental and theoretical studies
Int. Rev. Phys. Chem., in press (2009)

I. Polyakov, E. Epifanovsky, B. Grigorenko, A.I. Krylov, A. Nemukhin
Quantum chemical benchmark studies of the electronic properties of the green fluorescent protein chromophore: II. Cis-trans isomerization in water
J. Chem. Theor. Comput., submitted (2009)

E. Epifanovsky, I. Polyakov, B. Grigorenko, A. Nemukhin, A.I. Krylov
Quantum chemical benchmark studies of the electronic properties of the green fluorescent protein chromophore: I. Absorption spectra of the anionic chromophore in the gas phase
J. Chem. Theor. Comput., submitted (2009)

I. Fedorov, L. Koziol, A.K. Mollner, A.I. Krylov, H. Reisler
Multiphoton ionization and dissociation of diazirine: A theoretical and experimental study
J. Phys. Chem. A, in press (2009)

P.A. Pieniazek, E.J. Sundstrom, S.E. Bradforth, A.I. Krylov
The degree of initial hole localization/delocalization in ionized water clusters
J. Phys. Chem. A, submitted (2009)

A.A. Golubeva, P.A. Pieniazek, A.I. Krylov
A new electronic structure method for doublet states: configuration interaction in the space of ionized 1h and 2h1p determinants
J. Chem. Phys., 130, 124113 (2009)

P.U. Manohar, L. Koziol, A.I. Krylov
Effect of a heteroatom on bonding patterns and triradical stabilization energies of 2,4,6-tridehydropyridine versus 1,3,5-tridehydrobenzene
J. Phys. Chem. A, 113, 2591 – 2599 (2009)

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

D. Casanova, L.V. Slipchenko, A.I. Krylov, M. Head-Gordon
Double spin-flip approach within equation-of-motion coupled cluster and conguration interaction formalisms: Theory, implementation and examples
J. Chem. Phys. , 130, 044103 (2009)

A.A. Golubeva, 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)

B.C. Shepler, E. Epifanovsky, P. Zhang, J. Bowman, A.I. Krylov, K. Morokuma
Photodissociation dynamics of formaldehyde initiated at the T₁/S₀ minimum energy crossing configuration
J. Phys. Chem. A, 112, 13267 – 13270 (2008)

P.U. Manohar, A.I. Krylov
A non-iterative perturbative triples correction for the spin-flipping and spin-conserving equation-of-motion coupled-cluster methods with single and double substitutions
J. Chem. Phys., 129, 194105 (2008)

V.A. Mozhayskiy, J.D. Savee, J.E. Mann, R.E. Continetti, 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)

B. Karpichev, H. Reisler, A. I. Krylov, K. Diri
Effect of hyperconjugation on ionization energies of hydroxyalkyl radicals
J. Phys. Chem. A, 112, 9965–9969 (2008)

P. A. Pieniazek, S. E. Bradforth, A. I. Krylov
An implementation of EOM-IP-CCSD energies and gradients: Theory and application to the benzene dimer cation
J. Chem. Phys., submitted (2008)

E. Epifanovsky, K. Kowalski, P.-D. Fan, M. Valiev, S. Matsika, A. I. Krylov
On the electronically excited states of uracil
J. Phys. Chem. A, 112, 9983–9992 (2008)

J. D. Savee, V.A. Mozhayskiy, J. E. Mann, A. I. Krylov, R. E. Continetti
The role of excited state topology in three-body dissociation of sym-triazine
Science, 321, 826 (2008)

P. A. Pieniazek, J. VandeVondele, P. Jungwirth, A. I. Krylov, S. E. Bradforth
Electronic structure of the water dimer cation
J. Phys. Chem. A, 112, 6159–6170 (2008)

Gabor Czako, B. J. Braams, J. M. Bowman
Accurate ab initio structure, dissociation energy, and vibrational spectroscopy of the F^-CH₄ anion complex
J. Phys. Chem. A, 112, 7466–7472 (2008)

L. Koziol, Y. Wang, B. J. Braams, J. M. Bowman, A. I. Krylov
The theoretical prediction of infrared spectra of trans- and cis- hydroxycarbene calculated using full dimensional ab initio potential energy and dipole moment surfaces
J. Chem. Phys, 128, 204310 (2008)

V. Vanovschi, A.I. Krylov, P.G. Wenthold
Structure, vibrational frequencies, ionization energies, and photoelectron spectrum of the para-benzyne radical anion.
Theor. Chem. Acc., 120, 45 – 58 (2008)

B. C. Shepler, B. H. Yang, T. J. Dhilip Kumar, P. C. Stancil, J. M. Bowman, N. Balakrishnan, P. Zhang, E. Bodo, A. Dalgarno
Low energy H⁺CO scattering revisited: CO rotational excitation with new potential surfaces
Astronomy and Astrophysics Letters, 475, L15 – L18 (2007)

B. C. Shepler, B. J. Braams, J. M. Bowman
Quasiclassical trajectory calculations of acetaldehyde dissociation on a global potential energy surface indicate significant non-transition state dynamics
J. Phys. Chem. A, 111, 8282–8285 (2007)

C. Chen, B. Shepler, B. Braams, J. M. Bowman
Quasiclassical trajectory calculations of the OH⁺NO₂ association reaction on a global potential energy surface
J. Chem. Phys., 127, 104310 (2007)

N. R. Wijeratne, P. G. Wenthold
Thermochemical studies of benzoylnitrene radical anion: The N-H bond dissociation energy in benzamide in the gas phase
J. Phys. Chem. A, 111, 10712 – 10716 (2007)

N. R. Wijeratne, P. G. Wenthold
Structure and reactivity of benzoyl nitrene radical anion in the gas phase
J. Org. Chem., 72, 9518 – 9522 (2007)

I. Fedorov, L. Koziol, G. Li, H. Reisler, A. I. Krylov
Vibronic Structure and Ion Core Interactions in Rydberg States of Diazomethane: An Experimental and Theoretical Investigation
J. Phys. Chem. A, 111, 13347 – 13357 (2007)

C.M. Oana, A.I. Krylov
Dyson orbitals for ionization from the ground and electronically excited states within equation-of-motion coupled-cluster formalism: Theory, implementation, and examples
J. Chem. Phys., 127, 234106 (2007)

A. A. Golubeva, A. V. Nemukhin, S. J. Klippenstein, L. B. Harding, A. I. Krylov
Performance of the spin-flip and multi-reference methods for bond-breaking in hydrocarbons: A benchmark study
J. Phys. Chem. A, 111, 13264 – 13271 (2007)

A. I. Krylov
Equation-of-motion coupled-cluster methods for open-shell and electronically excited species: The hitchhiker's guide to Fock space
Ann. Rev. Phys. Chem., 59, 433 – 462 (2007)

P. A. Pieniazek, S. A. Arnstein, S. E. Bradforth, A. I. Krylov, C. D. Sherrill
Benchmark full configuration interaction and EOM-IP-CCSD results for prototypical charge transfer systems: Noncovalent ionized dimers
J. Chem. Phys., 127, 164110 (2007)

T. Kowalczyk, A.I. Krylov
Electronic structure of carbon trioxide and vibronic interactions involving Jahn-Teller states
J. Phys. Chem. A, 111, 8271  – 8276 (2007)

E. Epifanovsky, A.I. Krylov
Direct location of the minimum point on intersection seams of potential energy surfaces with equation-of-motion coupled-cluster methods
Mol. Phys., 105, 2515 – 2525 (2007)

P.A. Pieniazek, A.I. Krylov, S.E. Bradforth
Electronic structure of the benzene dimer cation
J. Chem. Phys., 127, 044317 (2007)

I. Fedorov, L. Koziol, G. Li, J. A. Parr, A.I. Krylov, H. Reisler
Theoretical and experimental investigations of the electronic Rydberg states of diazomethane: Assignments and state interactions
J. Phys. Chem. A, 111, 4557 – 4566 (2007)

L. Koziol, M. Winkler, K.N. Houk, S. Venkataramani, W. Sander, A.I. Krylov
The 1,2,3-tridehydrobenzene triradical: ²B or not ²B? The answer is ²A!
J. Phys. Chem. A, 111, 5071 – 5080 (2007)

A. R. Sharma, J. Wu, B.C. Shepler, B. J. Braams, S. Carter, R. Schneider, J. M. Bowman
Potential energy surface and MULTIMODE vibrational analysis of C₂H₃⁺
J. Chem. Phys., 125, 224306 (2006)