Computational studies of electronically excited and open-shell species: Jahn-Teller systems, radicals, diradicals and triradicals


Related Publications

189. E. Hossain, S.M. Deng, S. Gozem, A.I. Krylov, X.-B. Wang, and P.G. Wenthold
Photoelectron spectroscopy study of quinonimides
J. Am. Chem. Soc., submitted (2017) Abstract 

172. M.J. Abplanalp, S. Gozem, A.I. Krylov, C.N. Shingledecker, E. Herbst, and R.I. Kaiser
Formation of interstellar aldehydes and enols - tracers of a cosmic-ray driven non-equilibrium synthesis of complex organic molecules
PNAS 113, 7727 – 7732 (2016) Abstract  PDF Supporting info

170. X. Feng and A.I. Krylov
On couplings and excimers: Lessons from studies of singlet fission in covalently linked tetracene dimers
Phys. Chem. Chem. Phys. 18, 7751 – 7761 (2016) Abstract  PDF Supporting info

166. N.V. Korovina, S. Das, Z. Nett, X. Feng, J. Joy, A.I. Krylov, S.E. Bradforth, and M.E. Thompson
Singlet Fission in a covalently linked cofacial alkynyltetracene dimer
J. Am. Chem. Soc. 138, 617 – 627 (2016) Abstract  PDF Supporting info

165. D. Casanova and A.I. Krylov
Quantifying local excitation, charge resonance, and multiexciton character in correlated wave functions of multichromophoric systems
J. Chem. Phys. 144, 014102 (2016) Abstract  PDF 

164. S. Xu, S. Gozem, A.I. Krylov, C.R. Christopher, and J.M. Weber
Ligand influence on the electronic spectra of bipyridine-Cu(I) complexes
Phys. Chem. Chem. Phys. 17, 31938 – 31946 (2015) Abstract  PDF 

160. E. Epifanovsky, K. Klein, S. Stopkowicz, J. Gauss, and A.I. Krylov
Spin-orbit couplings within the equation-of-motion coupled-cluster framework: Theory, implementation, and benchmark calculations
J. Chem. Phys. 143, 064102 (2015) Abstract  PDF 

159. T.-C. Jagau, D.B. Dao, N.S. Holtgreve, A.I. Krylov, and R. Mabbs
Same but different: Dipole-stabilized shape resonances in CuF- and AgF-
J. Phys. Chem. Lett. 6, 2786 – 2793 (2015) Abstract  PDF Supporting info

149. S. Matsika, X. Feng, A.V. Luzanov, and A.I. Krylov
What we can learn from the norms of one-particle density matrices, and what we can't: Some results for interstate properties in model singlet fission systems
J. Phys. Chem. A 118, 11943 – 11955 (2014) Abstract  PDF Supporting info

147. X. Feng, A.B. Kolomeisky, and A.I. Krylov
Dissecting the effect of morphology on the rates of singlet fission: Insights from theory
J. Phys. Chem. C 118, 19608 – 19617 (2014) Abstract  PDF Supporting info

144. R.B. Vegh, K.B. Bravaya, D.A. Bloch, A.S. Bommarius, L.M. Tolbert, M. Verkhovsky, A.I. Krylov, and K.M. Solntsev
Chromophore photoreduction in red fluorescent proteins is responsible for bleaching and phototoxicity
J. Phys. Chem. B 118, 4527 – 4534 (2014) Abstract  PDF Supporting info

143. A.B. Kolomeisky, X. Feng, and A.I. Krylov
A simple kinetic model for singlet fission: A role of electronic and entropic contributions to macroscopic rates
J. Phys. Chem. C 118, 5188 – 5195 (2014) Abstract  PDF 

141. B. Hirshberg, R.B. Gerber, and A.I. Krylov
Calculations predict a stable molecular crystal of N8
Nature Chem. 6, 52 – 56 (2014) Abstract  PDF Supporting info

140. X. Feng, A.V. Luzanov, and A.I. Krylov
Fission of entangled spins: An electronic structure perspective
J. Phys. Chem. Lett. 4, 3845 – 3852 (2013) Abstract  PDF Supporting info

133. X. Yang, J. Walpita, D. Zhou, H.L. Luk, S. Vyas, R.S. Khnayzer, S.C. Tiwari, K. Diri, C.M. Hadad, F.N. Castellano, A.I. Krylov, and K.D. Glusac
Towards organic photohydrides: Excited-state behavior of 10-methyl-9-phenyl-9,10-dihydroacridine
J. Phys. Chem. B 117, 15290 – 15296 (2013) Abstract  PDF Supporting info

120. 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 

119. 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 

116. 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 

114. 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

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 

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

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

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

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 

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 

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 

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 

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 

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 

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) 

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) 

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) 

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) 

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) 

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) 

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) 

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) 

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) 

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)