Interface between electronic structure, spectroscopy, and dynamics

Modeling spectra is crucial for interpreting the experimental measurements and validating electronic structure methodology. We develop computational tools for modeling FCFs, anharmonic effects, photoionization and photodetachment cross sections, and more. Within electronic structure domain, more work remains to be done for modeling non-linear optical phenomena, core-level spectra, and spectroscopic signatures of resonances. The inspiration for this work often comes from collaborations with experimentalists.

Related Publications

309. O. Haggag, R. Baer, S. Ruhman, and A.I. Krylov
Revisiting the benzene excimer using [2,2] paracyclophane model system: Experiment and theory
J. Chem. Phys.  160, 124111 (2024) Abstract  PDF Supporting info

308. A. Patra, G. Pippim, A.I. Krylov, and S.M. Sharada
Performance of density functionals for excited-state properties of isolated chromophores and exciplexes: Emission spectra, solvatochromic shifts, and charge-transfer character
J. Chem. Theo. Comp.  20, 2520 – 2537 (2024) Abstract  PDF 

305. R. Sarangi, K. Nanda, and A.I. Krylov
Two- and one-photon absorption spectra of aqueous thiocyanate anion highlight the role of symmetry in condensed phase
J. Comp. Chem.  45, 878 – 885 (2024) Abstract  PDF 

304. S. Dey, S. D. Folkestad, A. Paul, H. Koch, and A.I. Krylov
Core-ionization spectrum of liquid water
Phys. Chem. Chem. Phys.  26, 1845 – 1859 (2024) Abstract  PDF Supporting info

294. N.K. Jayadev, A. Ferino-Perez, F. Matz, A.I. Krylov, and T.-C. Jagau
The Auger spectrum of benzene
J. Chem. Phys.  158, 064109 (2023) Abstract  PDF 

293. M. Epstein, B.N. Cabral Tenorio, M.L. Vidal, V. Scutelnic, Z. Yang, T. Xue, A.I. Krylov, S. Coriani, and S.R. Leone
Signatures of the bromine atom and open-shell spin-coupling in the x-ray spectrum of bromobenzene cation
J. Am. Chem. Soc.  145, 3554 – 3560 (2023) Abstract  PDF 

291. M.M. Foreman, M. Alessio, A.I. Krylov, and J.M. Weber
Influence of transition metal electron configuration on the structure of metal-EDTA complexes
J. Phys. Chem. A  127, 2258 – 2264 (2023) Abstract  PDF 

287. R. Sarangi, K. Nanda, and A.I. Krylov
Charge-transfer-to-solvent states provide a sensitive spectroscopic probe of the local solvent structure around anions
Mol. Phys.  121, e2148582 (2023) Abstract  PDF 

284. M. Mukherjee, R. Kumar T. P., M. Rankovic, P. Nag, J. Fedor, and A.I. Krylov
Spectroscopic signatures of states in the continuum characterized by a joint experimental and theoretical study of pyrrole
J. Chem. Phys.  157, 204305 (2022) Abstract  PDF Supporting info

275. J. A. Andersen, K. D. Nanda, A. I. Krylov, and S. Coriani
Probing molecular chirality of ground and electronically excited states in the UV–vis and X-ray regimes: An EOM-CCSD study
J. Chem. Theo. Comp.  18, 1748 – 1764 (2022) Abstract  PDF Supporting info

274. S. Gozem and A. I. Krylov
The ezSpectra suite: An easy-to-use toolkit for spectroscopy modeling
WIRES Comp. Mol. Sci.  12, e1546 (2022) Abstract  PDF 

259. W. Skomorowski and A.I. Krylov
Feshbach-Fano approach for calculation of Auger decay rates using equation-of-motion coupled-cluster wave functions. I. Theory and implementation
J. Chem. Phys.  154, 084124 (2021) Abstract  PDF 

258. W. Skomorowski and A.I. Krylov
Feshbach-Fano approach for calculation of Auger decay rates using equation-of-motion coupled-cluster wave functions. II. Numerical examples and benchmarks
J. Chem. Phys.  154, 084125 (2021) Abstract  PDF Supporting info

255. A. Carreras, H. Jiang, P. Pokhilko, A.I. Krylov, P. M. Zimmerman, and D. Casanova
Calculation of spin-orbit couplings using RASCI spinless one-particle density matrices: Theory and applications
J. Chem. Phys.  153, 214107 (2020) Abstract  PDF Supporting info

254. M. L. Vidal, M. Epshtein, V. Scutelnic, Z. Yang, T. Xue, S. R. Leone, A. I. Krylov, and S. Coriani
The interplay of open-shell spin-coupling and Jahn-Teller distortion in benzene radical cation probed by X-ray spectroscopy
J. Phys. Chem. A  124, 9532 – 9541 (2020) Abstract  PDF Supporting info

253. M. Epshtein, V. Scutelnic, Z. Yang, T. Xue, M. L. Vidal, A. I. Krylov, S. Coriani, and S. R. Leone
Table-top X-ray spectroscopy of benzene radical cation
J. Phys. Chem. A  124, 9524 – 9531 (2020) Abstract  PDF Supporting info

252. K.D. Nanda and A.I. Krylov
Cherry-picking resolvents: A general strategy for convergent coupled-cluster damped response calculations of core-level spectra
J. Chem. Phys.  153, 141104 (2020) Abstract  PDF Supporting info

251. M. L. Vidal, P. Pokhilko, A.I. Krylov, and S. Coriani
Equation-of-motion coupled-cluster theory to model L-edge x-ray absorption and photoelectron spectra
J. Phys. Chem. Lett.  11, 8314 – 8321 (2020) Abstract  PDF Supporting info

246. K. Nanda and A.I. Krylov
A simple molecular orbital picture of RIXS distilled from many-body damped response theory
J. Chem. Phys.  152, 244118 (2020) Abstract  PDF 

245. R. Sarangi, M. L. Vidal, S. Coriani, and A. I. Krylov
On the basis set selection for calculations of core-level states: Different strategies to balance cost and accuracy
Mol. Phys.  118, e1769872 (2020) Abstract  PDF 

244. S. Gozem, R. Seidel, U. Hergenhahn, E. Lugovoy, B. Abel, B. Winter, A. I. Krylov, and S. E. Bradforth
Probing the electronic structure of bulk water at the molecular lengthscale with angle-resolved photoelectron spectroscopy
J. Phys. Chem. Lett.  11, 5162 – 5170 (2020) Abstract  PDF Supporting info

243. L. Kjellsson, K. Nanda, J.-E. Rubensson, G. Doumy, S. H. Southworth, P. J. Ho, A. M. March, A. Al Haddad, Y. Kumagai, M.-F. Tu, T. Debnath, M. S. Bin Mohd Yusof, C. Arnold, W. F. Schlotter, S. Moeller, G. Coslovich, J. D. Koralek, M. P. Minitti, M. L. Vidal, M. Simon, R. Santra, Z.-H. Loh, S. Coriani, A. I. Krylov, and L. Young
Resonant inelastic x-ray scattering reveals hidden local transitions of the aqueous OH radical
Phys. Rev. Lett.  124, 236001 (2020) Abstract  PDF Supporting info

239. O. Haggag, P. Malakar, P. Pokhilko, J. F. Stanton, A. I. Krylov, and S. Ruhman
The elusive dynamics of aqueous permanganate photochemistry
Phys. Chem. Chem. Phys.  22, 10043 – 10055 (2020) Abstract  PDF 

237. S. Gulania, T.-C. Jagau, A. Sanov, and A. I. Krylov
The quest to uncover the nature of benzonitrile anion
Phys. Chem. Chem. Phys.  22, 5002 – 5010 (2020) Abstract  PDF Supporting info

235. Z.-H. Loh, G. Doumy, C. Arnold, L. Kjellsson, S. H. Southworth, A. Al Haddad, Y. Kumagai, M.-F. Tu, P. J. Ho, A. M. March, R. D. Schaller, M. S. Bin Mohd Yusof, T. Debnath, M. Simon, R. Welsch, L. Inhester, K. Khalili, K. Nanda, A. I. Krylov, S. Moeller, G. Coslovich, J. Koralek, M. P. Minitti, W. F. Schlotter, J.-E. Rubensson, R. Santra, and L. Young
Observation of the fastest chemical processes in the radiolysis of water
Science  367, 179 – 182 (2020) Abstract  PDF Supporting info

220. A. Barrozo, B. Xu, A. O. Gunina, M. Jacobs, K. Wilson, O. Kostko, M. Ahmed, and A. I. Krylov
To be or not to be a molecular ion: The role of the solvent in photoionization of arginine
J. Phys. Chem. Lett.  10, 1860 – 1865 (2019) Abstract  PDF 

202. L. G. Dodson, J. D. Savee, S. Gozem, L. Shen, A. I. Krylov, C. A. Taatjes, D. L. Osborn, and M. Okumura
Vacuum ultraviolet photoionization cross section of the hydroxyl radical
J. Chem. Phys. 148, 184302 (2018) Abstract  PDF 

192. J. Lyle, O. Wedig, S. Gulania, A. I. Krylov, and R. Mabbs
Channel branching ratios in CH2CN photodetachment: Rotational structure and vibrational energy redistribution in autodetachment
J. Chem. Phys. 147, 234309 (2017) Abstract  PDF Supporting info

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. 139, 11138 – 11148 (2017) Abstract  PDF 

188. A. Sadybekov and A. I. Krylov
Coupled-cluster based approach for core-level states in condensed phase: Theory and application to different protonated forms of aqueous glycine
J. Chem. Phys. 147, 014107 (2017) Abstract  PDF Supporting info

186. S. Xu, J. Smith, S. Gozem, A.I. Krylov, and J.M. Weber
Electronic spectra of tris(2,2'-bipyridine)-M(II) complex ions in vacuo (M = Fe and Os)
Inorg. Chem. 56, 7029 – 7037 (2017) Abstract  PDF 

184. M. de Wergifosse, A.L. Houk, A.I. Krylov, and C.G. Elles
Two-photon absorption spectroscopy of trans-stilbene, cis-stilbene, and phenanthrene: Theory and experiment
J. Chem. Phys. 146, 144305 (2017) Abstract  PDF 

183. M. de Wergifosse, C.G. Elles, and A.I. Krylov
Two-photon absorption spectroscopy of stilbene and phenanthrene: Excited-state analysis and comparison with ethylene and toluene
J. Chem. Phys. 146, 174102 (2017) 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

134. K.B. Bravaya and A.I. Krylov
On the photodetachment from the Green Fluorescent Protein chromophore
J. Phys. Chem. A 117, 11815 – 11822 (2013) 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

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

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 

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 

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 

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 

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)