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130. K.B. Bravaya, D. Zuev, E. Epifanovsky, and A.I. Krylov
Complex-scaled equation-of-motion coupled-cluster method with single
and double substitutions for autoionizing excited states:
Theory, implementation, and examples
J. Chem. Phys., submitted
(2013)
Abstract
PDF Supporting info
129. D. Ghosh, D. Kosenkov, V. Vanovschi, J. Flick, I. Kaliman, Y. Shao, A.T.B. Gilbert, A.I. Krylov, and L.V. Slipchenko
Effective Fragment Potential method in Q-Chem: A guide for users
and developers
J. Comp. Chem., in press
(2013)
Abstract
PDF Supporting info
128. S. Gozem, A.I. Krylov, and M. Olivucci
Conical intersection and potential energy surface features of a
model retinal chromophore: Comparison of EOM-CC and multireference methods
J. Chem. Theor. Comp 9, in press
(2013)
Abstract
PDF Supporting info
127. S. Naseem, A.D. Laurent, E.C. Carroll, M. Vengris, M. Kumauchi, W.D. Hoff, A.I. Krylov, and D.S. Larsen
Photo-isomerization upshifts the pKa of the photoactive yellow protein chromophore to contribute to photocycle propagation
J. Photochem. Photobiol. A, submitted
(2013)
Abstract
PDF Supporting info
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
110. J.C. Marcum, A.I. Krylov, and J.M. Weber
Spectroscopy and fragmentation of under-coordinated bromoiridates
J. Phys. Chem. A 115, 13482–13488
(2011)
Abstract
PDF Supporting info
109. D. Zuev, K.B. Bravaya, M. Makarova, and A.I. Krylov
Effect of microhydration on the electronic structure of the
chromophores of the photoactive yellow and green fluorescent proteins
J. Chem. Phys. 135, 194304
(2011)
Abstract
PDF Supporting info
108. K.M. Solntsev, D. Ghosh, O. Amador, M. Josowics, and A.I. Krylov
Characterization of the redox properties of model
green fluorescence protein chromophores
J. Phys. Chem. Lett. 2, 2593 – 2597
(2011)
Abstract
PDF
107. T. Kus and A. I. Krylov
Using the charge stabilization technique in the double ionization potential equation-of-motion calculations with dianion references
J. Chem. Phys. 135, 084109
(2011)
Abstract
PDF Supporting info
106. K.B. Bravaya, M. Khrenova, B. Grigorenko, A.V. Nemukhin, and A.I. Krylov
The effect of protein environment on
electronically excited and ionized
states of the green fluorescent protein chromophore
J. Phys. Chem. B 8, 8296 – 8303
(2011)
Abstract
PDF Supporting info
105. E. Kamarchik and A.I. Krylov
Non-Condon effects in one- and two-photon absorption spectra of the
green fluorescent protein
J. Chem. Phys. Lett. 2, 488 – 492
(2011)
Abstract
PDF Supporting info
104. K. Khistyaev, K.B. Bravaya, E. Kamarchik, O. Kostko, M. Ahmed, and A.I. Krylov
The effect of microhydration on ionization energies of thymine
Faraday Disc. 150, 313 – 330
(2011)
Abstract
PDF
103. D. Ghosh, O. Isayev, L.V. Slipchenko, and A.I. Krylov
The effect of solvation on vertical ionization energy of thymine: From microhydration to bulk
J. Phys. Chem. A 115, 6028 – 6038
(2011)
Abstract
PDF Supporting info
102. D. Zuev, K.B. Bravaya, T.D. Crawford, R. Lindh, and A.I. Krylov
Electronic structure of the two isomers of the anionic form of p-coumaric
acid chromophore
J. Chem. Phys. 134, 034310
(2011)
Abstract
PDF Supporting info
101. E. Kamarchik, L. Koziol, H. Reisler, J.M. Bowman, and A.I. Krylov
A roaming pathway leads to unexpected water+vinyl products in
C2H4OH dissociation
J. Phys. Chem. Lett. 1, 3058 – 3065
(2010)
Abstract
PDF Supporting info
100. D. Ghosh, D. Kosenkov, V. Vanovschi, C.F. Williams, J.M. Herbert, M.S. Gordon, M.W. Schmidt, L.V. Slipchenko, and A.I. Krylov
Non-covalent interactions in extended systems described by
the Effective Fragment Potential method: Theory and application to
nucleobase oligomers
J. Phys. Chem. A 114, 12739 – 12754
(2010)
Abstract
PDF Supporting info
99. K.B. Bravaya, O. Kostko, S. Dolgikh, A. Landau, M. Ahmed, and A.I. Krylov
Electronic structure and spectroscopy of nucleic acid bases:
Ionization energies, ionization-induced structural changes, and photoelectron
spectra
J. Phys. Chem. A 114, 12305 – 12317
(2010)
Abstract
PDF Supporting info
98. I. Polyakov, B. Grigorenko, E. Epifanovsky, A.I. Krylov, and A.V. Nemukhin
Potential energy landscape of the electronic states of the GFP chromophore in different protonation
forms: Electronic transition energies and conical intersections
J. Chem. Theor. Comput. 6, 2377 – 2387
(2010)
Abstract
PDF Supporting info
97. M. Khrenova, A.V. Nemukhin, B. Grigorenko, A.I. Krylov, and T. Domratcheva
Quantum chemistry calculations provide support to the mechanism of the
light-induced structural changes in the flavin-binding photoreceptor protein
J. Chem. Theor. Comput. 6, 2293 – 2302
(2010)
Abstract
PDF
96. P.U. Manohar, L. Koziol, and A.I. Krylov
Effect of a heteroatom on bonding patterns and triradical
stabilization energies of 2,4,6-tridehydropyridine versus 1,3,5-tridehydrobenzene: Erratum
J. Phys. Chem. A 114, 6558
(2010)
PDF
95. V. Mozhayskiy, D.J. Goebbert, L. Velarde, A. Sanov, and A.I. Krylov
Electronic structure and spectroscopy of oxyallyl: A theoretical study
J. Phys. Chem. A 114, 6935 – 6943
(2010)
Abstract
PDF Supporting info
94. E. Epifanovsky, I. Polyakov, B. Grigorenko, A.V. Nemukhin, and A.I. Krylov
The effect of oxidation on the electronic structure of the green
fluorescent protein chromophore
J. Chem. Phys. 132, 115104
(2010)
Abstract
PDF
93. E. Kamarchik, O. Kostko, J.M. Bowman, M. Ahmed, and A.I. Krylov
Spectroscopic signatures of proton transfer dynamics in the water dimer cation
J. Chem. Phys. 132, 194311
(2010)
Abstract
PDF
92. B. Karpichev, L. Koziol, K. Diri, H. Reisler, and A.I. Krylov
Electronically excited and ionized states of the CH2CH2OH
radical: A theoretical study
J. Chem. Phys. 132, 114308
(2010)
Abstract
PDF
91. C.A. Taatjes, D.L. Osborn, T.M. Selby, G. Meloni, A.J. Trevitt, E. Epifanovsky, A.I. Krylov, B. Sirjean, E. Dames, and H. Wang
Products of the benzene + O(3P) reaction
J. Phys. Chem. A 114, 3355 – 3370
(2010)
Abstract
PDF Supporting info
90. A.A. Zadorozhnaya and A.I. Krylov
Zooming into pi-stacked manifolds of nucleobases:
Ionized states of dimethylated uracil dimers
J. Phys. Chem. A 114, 2001 – 2009
(2010)
Abstract
PDF Supporting info
89. O. Kostko, K.B. Bravaya, A.I. Krylov, and M. Ahmed
Ionization of cytosine monomer and dimer studied by VUV photoionization
and electronic structure calculations
Phys. Chem. Chem. Phys. 12, 2860 – 2872
(2010)
Abstract
PDF
88. A.A.Zadorozhnaya and A.I. Krylov
Ionization-induced structural changes in uracil dimers and their spectroscopic signatures
J. Chem. Theor. Comput. 6, 705 – 717
(2010)
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
PDF
86. A. Landau, K. Khistyaev, S. Dolgikh, and A.I. Krylov
Frozen natural orbitals for ionized states within equation-of-motion coupled-cluster formalism
J. Chem. Phys. 132, 014109
(2010)
Abstract
PDF
85. C.M. Oana and A.I. Krylov
Cross sections and photoelectron angular distributions
in photodetachment from negative ions using
equation-of-motion coupled-cluster Dyson orbitals
J. Chem. Phys. 131, 124114
(2009)
Abstract
PDF
84. P.U. Manohar, J.F. Stanton, and A.I. Krylov
Perturbative triples correction for the
equation-of-motion coupled-cluster wave functions
with single and double substitutions for ionized states:
Theory, implementation, and examples
J. Chem. Phys. 131, 114112
(2009)
Abstract
PDF
83. L. Koziol, V.A. Mozhayskiy, B.J. Braams, J.M. Bowman, and A.I. Krylov
Ab initio calculation of photoelectron spectra of the hydroxycarbene diradicals
J. Phys. Chem. A 113, 7802 – 7809
(2009)
Abstract
PDF
82. H. Reisler and A.I. Krylov
Interacting Rydberg and valence states in radicals and molecules:
Experimental and theoretical studies
Int. Rev. Phys. Chem. 28, 267 – 308
(2009)
PDF
81. I. Polyakov, E. Epifanovsky, B. Grigorenko, A.I. Krylov, and A.V. 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. 5, 1907 – 1914
(2009)
Abstract
PDF
80. E. Epifanovsky, I. Polyakov, B. Grigorenko, A.V. Nemukhin, and A.I. Krylov
Quantum chemical benchmark studies of the electronic properties of
the green fluorescent protein chromophore: I. Electronically excited and
ionized states of
the anionic chromophore in the gas phase
J. Chem. Theor. Comput. 5, 1895 – 1906
(2009)
Abstract
PDF Supporting info
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
78. I. Fedorov, L. Koziol, A.K. Mollner, A.I. Krylov, and H. Reisler
Multiphoton ionization and dissociation of diazirine: A
theoretical and experimental study
J. Phys. Chem. A 113, 7412 – 7421
(2009)
Abstract
PDF
77. P.A. Pieniazek, E.J. Sundstrom, S.E. Bradforth, and A.I. Krylov
The degree of initial hole localization/delocalization in ionized water clusters
J. Phys. Chem. A 113, 4423 – 4429
(2009)
Abstract
PDF
76. A.A. Golubeva, P.A. Pieniazek, and 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)
Abstract
PDF Supporting info
75. P.U. Manohar, L. Koziol, and 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)
Abstract
PDF Supporting info
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
73. D. Casanova, L.V. Slipchenko, A.I. Krylov, and 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)
Abstract
PDF
72. A.A. Golubeva and 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)
Abstract
PDF Supporting info
71. B.C. Shepler, E. Epifanovsky, P. Zhang, J. Bowman, A.I. Krylov, and K. Morokuma
Photodissociation dynamics of formaldehyde initiated at the
T1/S0 minimum energy crossing configuration
J. Phys. Chem. A 112, 13267 – 13270
(2008)
Abstract
PDF
70. P.U. Manohar and 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)
Abstract
PDF
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
68. B. Karpichev, H. Reisler, A.I. Krylov, and K. Diri
Effect of hyperconjugation on ionization energies of hydroxyalkyl
radicals
J. Phys. Chem. A 112, 9965 – 9969
(2008)
Abstract
PDF
67. P.A. Pieniazek, S.E. Bradforth, and A.I. Krylov
Charge localization and Jahn-Teller distortions in the
benzene dimer cation
J. Chem. Phys. 129, 074104
(2008)
Abstract
PDF
66. E. Epifanovsky, K. Kowalski, P.-D. Fan, M. Valiev, S. Matsika, and A.I. Krylov
On the electronically excited states of uracil
J. Phys. Chem. A 112, 9983 – 9992
(2008)
Abstract
PDF
65. J.D. Savee, V.A. Mozhayskiy, J.E. Mann, A.I. Krylov, and R.E. Continetti
The role of excited state
topology in three-body dissociation of sym-triazine
Science 321, 826
(2008)
Abstract
PDF
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
63. L. Koziol, Y. Wang, B.J. Braams, J.M. Bowman, and 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)
Abstract
PDF
62. 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
(2008)
Abstract
Full text
61. V. Vanovschi, A. I. Krylov, and P. G. Wenthold
Structure, vibrational frequencies, ionization energies, and
photoelectron spectrum of the para-benzyne radical anion
Theor. Chem. Acc. 120, 45 – 58
(2008)
Abstract
PDF
60. I. Fedorov, L. Koziol, G. Li, H. Reisler, and 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)
Abstract
PDF (144 kB)
59. C.M. Oana and 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)
Abstract
PDF (873 kB)
58. A.A. Golubeva, A.V. Nemukhin, S.J. Klippenstein, L.B. Harding, and 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)
Abstract
PDF (162 kB)
57. P. A. Pieniazek, S. A. Arnstein, S. E. Bradforth, A. I. Krylov, and 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)
Abstract
PDF (1542 kB)
56. T. Kowalczyk and A. I. Krylov
Electronic structure of carbon trioxide
and vibronic interactions involving Jahn-Teller states
J. Phys. Chem. A 111, 8271 – 8276
(2007)
Abstract
PDF (87 kB)
55. E. Epifanovsky and 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)
Abstract
PDF (240 kB)
54. P. A. Pieniazek, A. I. Krylov, and S. E. Bradforth
Electronic structure of the benzene dimer cation
J. Chem. Phys. 127, 044317
(2007)
Abstract
PDF (981 kB)
53. I. Fedorov, L. Koziol, G. Li, J.A. Parr, A. I. Krylov, and 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)
Abstract
PDF (282 kB)
52. L. Koziol, M. Winkler, K.N. Houk, S. Venkataramani, W. Sander, and 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)
Abstract
PDF (164 kB)
51. D. Babikov, V. A. Mozhayskiy, and A. I. Krylov
Photoelectron spectrum of elusive cyclic-N3 and characterization
of potential energy surface and vibrational states of the ion
J. Chem. Phys. 125, 084306
(2006)
Abstract
PDF (1048 kB)
50. T. Wang and A. I. Krylov
Electronic structure of the two dehydro-meta-xylylene triradicals and
their derivatives
Chem. Phys. Lett. 426, 196 – 200
(2006)
Abstract
PDF (132 kB)
49. V. A. Mozhayskiy, D. Babikov, and A. I. Krylov
Conical and glancing Jahn-Teller intersections in the cyclic trinitrogen cation
J. Chem. Phys. 124, 224309
(2006)
Abstract
PDF (944 kB)
48. Y. Shao, L. F. Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. Brown, A. T. B. Gilbert, L. V. Slipchenko, S. V. Levchenko, D. P. O'Neil, R. A. Distasio Jr., R. C. Lochan, T. Wang, G. J. O. Beran, N. A. Besley, J. M. Herbert, C. Y. Lin, T. Van Voorhis, S. H. Chien, A. Sodt, R. P. Steele, V. A. Rassolov, P. Maslen, P. P. Korambath, R. D. Adamson, B. Austin, J. Baker, E. F. C. Bird, H. Daschel, R. J. Doerksen, A. Drew, B. D. Dunietz, A. D. Dutoi, T. R. Furlani, S. R. Gwaltney, A. Heyden, S. Hirata, C.-P. Hsu, G. S. Kedziora, R. Z. Khalliulin, P. Klunziger, A. M. Lee, W. Z. Liang, I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, E. Rosta, C. D. Sherrill, A. C. Simmonett, J. E. Subotnik, H. L. Woodcock III, W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman, F. J. Keil, A. Warshel, W. J. Herhe, H. F. Schaefer III, J. Kong, A. I. Krylov, P. M. W. Gill, and M. Head-Gordon
Advances in methods and algorithms in a modern quantum chemistry
program package
Phys. Chem. Chem. Phys. 8, 3172 – 3191
(2006)
Abstract
PDF (863 kB)
47. S. V. Levchenko, H. Reisler, A. I. Krylov, O. Geßner, A. Stolow, H. Shi, and A. L. L. East
Photodissociation dynamics of the NO dimer: 1. Theoretical overview of the ultraviolet excited states
J. Chem. Phys. 125, 084301
(2006)
Abstract
PDF (656 kB)
46. O. Geßner, A. M. D. Lee, J. P. Shaffer, H. Reisler, S. V. Levchenko, A. I. Krylov, J. G. Underwood, H. Shi, A. L. L. East, D. M. Wardlaw, E. t.-H. Chrysostom, C. C. Hayden, and A. Stolow
Femtosecond multi-dimensional imaging of a molecular dissociation
Science 311, 219 – 222
(2006)
Abstract
PDF (532 kB)
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)
43. L.V. Slipchenko and A.I. Krylov
Efficient strategies for accurate calculations of electronic
excitation and ionization energies: Theory and application to the
dehydro-meta-xylylene anion
J. Phys. Chem. A 110, 291 – 298
(2006)
Abstract
PDF (150 kB)
42. L. V. Slipchenko and A. I. Krylov
Spin-conserving and spin-flipping equation-of-motion coupled-cluster
method with triple excitations
J. Chem. Phys. 123, 84107
(2005)
Abstract
PDF (173 kB)
41. A. I. Krylov
Triradicals
J. Phys. Chem. A 109, 10638 – 10645
(2005)
Abstract
PDF (180 kB)
40. T. Wang and A. I. Krylov
The effect of substituents on electronic states ordering in
meta-xylylene diradicals: Qualitative insights from quantitative
studies
J. Chem. Phys. 123, 104304
(2005)
Abstract
PDF (111 kB)
39. A. I. Krylov
The spin-flip equation-of-motion coupled-cluster electronic
structure method for a description of excited states, bond-breaking,
diradicals, and triradicals
Acc. Chem. Res. 39, 83 – 91
(2006)
Abstract
PDF (246 kB)
38. S. V. Levchenko, T. Wang, and A. I. Krylov
Analytic gradients for the spin-conserving and spin-flipping
equation-of-motion coupled-cluster models with single and double
substitutions
J. Chem. Phys. 122, 224106
(2005)
Abstract
PDF (146 kB)
37. T. E. Munsch, L. V. Slipchenko, A. I. Krylov, and P. G. Wenthold
Reactivity and Structure of the 5-Dehydro-m-xylylene Anion
J. Org. Chem. 69, 5735 – 5741
(2004)
Abstract
PDF (180 kB)
36. A. M. C. Cristian, Y. Shao, and A. I. Krylov
Bonding patterns in benzene triradicals from structural,
spectroscopic, and thermochemical perspectives
J. Phys. Chem. A 108, 6581 – 6588
(2004)
Abstract
PDF (151 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)
34. S. V. Levchenko and A. I. Krylov
Equation-of-motion spin-flip coupled-cluster model with single and
double substitutions: Theory and application to
cyclobutadiene
J. Chem. Phys. 120, 175 – 185
(2004)
Abstract
PDF (195 kB)
33. A. M. C. Cristian and A. I. Krylov
Electronic structure of the π-bonded
Al-C2H4 complex: Characterization of the
ground and low-lying excited states
J. Chem. Phys. 118, 10912 – 10918
(2003)
Abstract
PDF (106 kB)
32. L. V. Slipchenko and A. I. Krylov
Electronic structure of the 1,3,5-tridehydrobenzene triradical in
its ground and excited states
J. Chem. Phys. 118, 9614 – 9622
(2003)
Abstract
PDF (127 kB)
31. J. S. Sears, C. D. Sherrill, and A. I. Krylov
A spin-complete version of the spin-flip approach to bond breaking:
What is the impact of obtaining spin eigenfunctions?
J. Chem. Phys. 118, 9084 – 9094
(2003)
Abstract
PDF (150 kB)
30. S. V. Levchenko, A. V. Demyanenko, V. L. Dribinski, A. B. Potter, H. Reisler, and A. I. Krylov
Rydberg-valence interactions in CH2Cl→CH2+Cl
photodissociation: Dependence of absorption probability on ground
state vibrational excitation
J. Chem. Phys. 118, 9233 – 9240
(2003)
Abstract
PDF (119 kB)
29. L. V. Slipchenko and A. I. Krylov
Electronic structure of the trimethylenemethane diradical in its
ground and electronically excited states: Bonding, equilibrium
geometries and vibrational frequencies
J. Chem. Phys. 118, 6874 – 6883
(2003)
Abstract
PDF (138 kB)
28. Y. Shao, M. Head-Gordon, and A. I. Krylov
The spin-flip approach within time-dependent density functional
theory: Theory and applications to diradicals
J. Chem. Phys. 118, 4807 – 4818
(2003)
Abstract
PDF (185 kB)
27. A. I. Krylov, L. V. Slipchenko, and S. V. Levchenko
Breaking the curse of the non-dynamical correlation problem: The spin-flip method
ACS Symposium Series 958, 89 – 102
(2007)
PDF (657 kB)
26. L. V. Slipchenko and A. I. Krylov
Singlet-triplet gaps in diradicals by the spin-flip approach: A benchmark study
J. Chem. Phys. 117, 4694 – 4708
(2002)
Abstract
PDF (237 kB)
25. S. V. Levchenko and A. I. Krylov
Electronic structure of halogen-substituted methyl radicals: Equilibrium geometries and vibrational spectra of CH2Cl and CH2F
J. Phys. Chem. A 106, 5169 – 5176
(2002)
Abstract
PDF (86 kB)
24. A. I. Krylov and C. D. Sherrill
Perturbative corrections to the equation-of-motion spin-flip SCF model: Application to bond-breaking and equilibrium properties of diradicals
J. Chem. Phys. 116, 3194 – 3203
(2002)
Abstract
PDF (122 kB)
23. A. I. Krylov
Spin-flip configuration interaction: An electronic structure model
that is both variational and size-consistent
Chem. Phys. Lett. 350, 522 – 530
(2001)
Abstract
PDF (148 kB)
22. P. Jungwirth and A. I. Krylov
Small doped 3He clusters: A systematic quantum chemistry
approach to fermionic nuclear wavefunctions and energies
J. Chem. Phys. 115, 10214 – 10219
(2001)
Abstract
PDF (84 kB)
21. S. V. Levchenko and A. I. Krylov
Electronic structure of halogen-substituted methyl radicals: Excited
states of CH2Cl and CH2F
J. Chem. Phys. 115, 7485 – 7494
(2001)
Abstract
PDF (133 kB)
20. A. I. Krylov
Size-consistent wave functions for bond-breaking: The
equation-of-motion spin-flip model
Chem. Phys. Lett. 338, 375 – 384
(2001)
Abstract
PDF (114 kB)
19. A. I. Krylov
Spin-contanination in coupled-cluster wavefunctions
J. Chem. Phys. 113, 6052 – 6062
(2000)
Abstract
PDF (144 kB)
18. A. I. Krylov, C. D. Sherrill, and M. Head-Gordon
Excited states theory for optimized orbitals and valence optimized
orbitals coupled-cluster doubles models
J. Chem. Phys. 113, 6509 – 6527
(2000)
Abstract
PDF (212 kB)
17. J. Kong, C. A. White, A. I. Krylov, C. D. Sherrill, R. D. Adamson, T. R. Furlani, M. S. Lee, A. M. Lee, S. R. Gwaltney, T. R. Adams, C. Ochsenfeld, A. T. B. Gilbert, G. S. Kedziora, V. A. Rassolov, D. R. Maurice, N. Nair, Y. Shao, N. A. Besley, P. Maslen, J. P. Dombroski, H. Daschel, W. Zhang, P. P. Korambath, J. Baker, E. F. C. Bird, T. Van Voorhis, M. Oumi, S. Hirata, C.-P. Hsu, N. Ishikawa, J. Florian, A. Warshel, B. G. Johnson, P. M. W. Gill, M. Head-Gordon, and J. A. Pople
Q-Chem 2.0: A high performance ab initio electronic structure
program package
J. Comp. Chem. 21, 1532 – 1548
(2000)
Abstract
PDF (283 kB)
16. S. R. Gwaltney, C. D. Sherrill, M. Head-Gordon, and A. I. Krylov
Second order perturbation corrections to singles and doubles
coupled-cluster methods: General theory and applications to the
valence optimized doubles model
J. Chem. Phys. 113, 3548 – 3560
(2000)
Abstract
PDF (173 kB)
15. M. Niv, A. I. Krylov, R. B. Gerber, and U. Buch
Photodissociation of HCl on the surface of Arn(HCl)
cluster: Nonadiabatic molecular dynamics simulations
J. Chem. Phys. 110, 11047 – 11053
(1999)
PDF (161 kB)
14. A. I. Krylov, C. D. Sherrill, E. F. C. Byrd, and M. Head-Gordon
Size-consistent wavefunction for non-dynamical correlation energy:
Valence active space variational Brueckner coupled-cluster doubles
model
J. Chem. Phys. 109, 10669 – 10678
(1998)
Abstract
PDF (170 kB)
13. C. D. Sherrill, A. I. Krylov, E. F. C. Byrd, and M. Head-Gordon
Energies and analytic gradients for a coupled-cluster doubles model
using variational Brueckner orbitals: Application to symmetry
breaking in O4+
J. Chem. Phys. 109, 4171 – 4181
(1998)
Abstract
PDF (221 kB)
12. M. Niv, A. I. Krylov, and R. B. Gerber
Photodissociation, electronic relaxation and recombination of HCl
in Arn(HCl) clusters: Nonadiabatic molecular dynamics
simulations
Discuss. Faraday Soc. 108, 243 – 254
(1997)
PDF (72 kB)
11. A. I. Krylov and R. B. Gerber
Photodissociation dynamics of HCl in solid Ar: Cage exit,
nonadiabatic transitions and recombination
J. Chem. Phys. 106, 6574 – 6587
(1997)
PDF (431 kB)
10. A. I. Krylov, R. B. Gerber, and R. D. Coalson
Nonadiabatic dynamics and electronic energy relaxation of
Cl(2P) atoms in solid Ar
J. Chem. Phys. 105, 4626 – 4635
(1996)
PDF (263 kB)
9. A. I. Krylov, R. B. Gerber, M. A. Gaveau, J. M. Mestdagh, B. Schilling, and J. P. Visticot
Spectroscopy, polarization and non-adiabatic dynamics of
electronically excited Ba(Ar)n clusters:
Theory and experiment
J. Chem. Phys. 104, 3651 – 3663
(1996)
PDF (283 kB)
8. A. I. Krylov and R. B. Gerber
Dynamics of electronic energy relaxation and recombination in
rare-gas matrices
Ultrafast chemical and physical processes in molecular systems.
Proceedings of femtochemistry: The Lausanne conference.
Lausanne, Switzerland 4 – 8 September 1995,
edited by M.Chergui,
World Scientific Publishing Co, Singapore, 628 – 632
(1996)
7. R. B. Gerber, P. Jungwirth, E. Fredj, and A. I. Krylov
Quantum molecular dynamics simulations of processes in
many-atom systems
Ultrafast chemical and physical processes in molecular systems.
Proceedings of femtochemistry: The Lausanne conference.
Lausanne, Switzerland 4 – 8 September 1995,
edited by M.Chergui,
World Scientific Publishing Co, Singapore, 166 – 171
(1996)
6. A. I. Krylov and R. B. Gerber
Reorientation dynamics of electronic orbitals in condensed phases.
Simulations of F(2P) atoms in solid Kr
Chem. Phys. Lett. 231, 395 – 400
(1994)
5. A. I. Krylov, R. B. Gerber, and V. A. Apkarian
Adiabatic approximation and non-adiabatic effects for open-shell
atoms in an inert solvent: F atoms in solid Kr
J. Phys. Chem. (special issue on Chemistry in Matrices) 189, 261 – 272
(1994)
4. A. I. Krylov and R. B. Gerber
Photodissociation of ICN in solid and in liquid Ar: Dynamics of the
cage effect and of excited state isomerization
J. Chem. Phys. 100, 4242 – 4252
(1994)
PDF (1511 kB)
3. R. B. Gerber and A. I. Krylov
Dynamics of the cage effect for molecular photodissociation in
solids
Reaction dynamics in clusters and condensed phases,
edited by J. Jortner et al., 509 – 520
(1994)
2. A. I. Krylova, A. V. Nemukhin, and N. F. Stepanov
Vibrational matrix shift simulations of SO2 in rare
gases: Importance of many-body effects
J. of Mol. Struct. (Theochem) 262, 55 – 64
(1992)
1. A. I. Krylova, V. I. Pupyschev, and A. V. Nemukhin
Simulation of vibrational spectra of matrix isolated aluminum oxide
molecules
Vestnik Moskovskogo Universiteta. Khimiya 46, 556 – 560
(1991)
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