317. G. Giudetti, Shaama M. Sharada, and A.I. Krylov
AIMD-based protocols for modeling exciplex fluorescence spectra and inter-system crossing in photocatalytic chromophores
J. Comp. Chem. , in press (2024) Abstract 

316. N.K. Jayadev, T.-C. Jagau, and A.I. Krylov
Resonant Auger decay in benzene
J. Phys. Chem. A , in press (2024) Abstract  Preprint

315. P. Wojcik, T. Khvorsot, G. Lao, C.G. Zhu, A. Macias, J.R. Caram, W.C. Campbell, M.A. Garcıa-Garibay, E.R. Hudson, A. Alexandrova, and A.I. Krylov
Photoswitching molecules functionalized with optical cycling centers provide a novel platform for studying chemical transformations in ultracold molecules
J. Phys. Chem. A , in press (2024) Abstract  Preprint

314. P. Wojcik, H. Reisler, P. Szalay, A.I. Krylov, and J.F. Stanton
Vibronic coupling effects in the photoelectron spectrum of ozone: A coupled-cluster approach
J. Phys. Chem. A  127, 10957 – 10964 (2024) Abstract  PDF Supporting info

313. G.Giudetti, A.R. Blinova, B.L. Grigorenko, and A.I. Krylov
A computational study of possible mechanisms of singlet oxygen generation in miniSOG photoactive protein
Mol. Phys. , in press (2024) Abstract  PDF Supporting info

312. I.R. Efimov, J.S. Flier, R.P. George, A.I. Krylov, L.S. Maroja, J. Schaletzky, J. Tanzman, and A. Thompson
Politicizing science funding undermines public trust in science, academic freedom, and the unbiased generation of knowledge
Frontiers in Research Metrics and Analytics  9, 1418065 (2024) Abstract  Full text 

311. T. Khvorsot, P. Wójcik, C. Chang, M. Calvillo, C. Dickerson, G. Lao, E.R. Hudson, A.I. Krylov, and A. Alexandrova
Dual optical cycling centers mounted on an organic scaffold
J. Phys. Chem. Lett.  15, 5665−5673 (2024) Abstract  PDF Supporting info

310. C.J. Clark, M. al-Gharbi, R.F. Baumeister, A. Bleske-Rechek, D. Buss, S. Ceci, J.P. Forgas, K. Frey, D.C. Geary, G. Geher, G. Geher, L. Jussim, A.I. Krylov, C.C. Martin, G. Miller, P. Paresky, C. Salmon, S. Stewart-Williams, A.E. Wilson, W. Williams, B.M. Winegard, and W. von Hippel
Reply to Darlow and Gray: Censorship is exclusion
PNAS  121, e2404156121 (2024) Abstract  PDF 

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 

307. N. Maskara, S. Ostermann, J. Shee, M. Kalinowski, A. McClain Gomez, R.A. Bravo, D.S. Wang, A.I. Krylov, N.Y. Yao, M. Head-Gordon, M.D. Lukin, and S.F. Yelin
Programmable simulations of molecules and materials with reconfigurable quantum processors
Nature Physics , in press (2024) Abstract  Preprint

306. A.I. Krylov and J. Tanzman
Fighting the good fight in an age of unreason—a new dissident guide
A chapter in The Free Inquiry Papers book edited by Robert Maranto, Lee Jussim, and Sally Satel, and published by AEI , in press (2024) Abstract  Preprint

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

303. C.J. Clark, L. Jussim, K. Frey, S.T. Stevens, M. al-Gharbi, K. Aquino, J.M. Bailey, N. Barbaro, R.F. Baumeister, A. Bleske-Rechek, D. Buss, S. Ceci, M. Del Giudice, P.H. Ditto, J.P. Forgas, D.C. Geary, G. Geher, S. Haider, N. Honeycutt, H. Joshi, A.I. Krylov, E. Loftus, G. Loury, L. Lu, M. Macy, C.C. Martin, J. McWhorter, G. Miller, P. Paresky, S. Pinker, W. Reily, C. Salmon, S. Stewart-Williams, P.E. Tetlock, W. Williams, A.E. Wilson, B.M. Winegard, G. Yancey, and W. von Hippel
Prosocial motives underlie scientific censorship by scientists: A perspective and research agenda
PNAS  120, e2301642120 (2023) Abstract  PDF 

302. N.K. Jayadev, W. Skomorowski, and A.I. Krylov
Molecular-orbital framework of two-electron processes: Application to Auger and intermolecular Coulomb decay
J. Phys. Chem. Lett.  14, 8612 – 8619 (2023) Abstract  PDF Supporting info

301. S. Kaehler, A. Cebreiro, P. Pokhilko, D. Casanova, and A.I. Krylov
State-interaction approach for evaluating g-tensors within EOM-CC and RAS-CI frameworks: Theory and benchmarks
J. Phys. Chem. A  127, 8459 – 8472 (2023) Abstract  PDF Supporting info

300. K. Chatterjee, Z. Koczor-Benda, X. Feng, A.I. Krylov, and T.-C. Jagau
Analytic evaluation of non-adiabatic couplings within the complex absorbing potential equation-of-motion coupled-cluster method
J. Chem. Theo. Comp.  19, 5281 – 5834 (2023) Abstract  PDF 

299. A. Patra, A.I. Krylov, and S.M. Sharada
Simulating excited-state complex ensembles: Fluorescence and solvatochromism in amine-arene exciplexes
J. Chem. Phys.  159, 064101 (2023) Abstract  PDF Supporting info

298. D. Abbot, A. Bikfalvi, A.L. Bleske-Rechek, W. Bodmer, P. Boghossian, C.M. Carvalho, J. Ciccolini, J.A. Coyne, J. Gauss, P.M.W. Gill, S. Jitomirskaya, L. Jussim, A.I. Krylov, G.C. Loury, P. Nayna Schwerdtle, L. Maroja, J.H. McWhorter, S. Moosavi, J. Pearl, M.A. Quintanilla-Tornel, H.F. Schaefer III, P.R. Schreiner, P. Schwerdtfeger, D. Shechtman, M. Schifman, J. Tanzman, B.L. Trout, A. Warshel, and J.D. West
In defense of merit in science
Journal of Controversial Ideas  3, 1 – 26 (2023) Abstract  Full text  Supporting info

297. Y. Kim and A.I. Krylov
Two algorithms for excited-states quantum solvers: Theory and application to EOM-UCCSD
J. Phys. Chem. A  127, 6552 – 6566 (2023) Abstract  PDF 

296. T.D. Crawford, A.I. Krylov, T. Van Voorhis, and H.F. Schaefer
MQM 2022: The 10th triennial conference on Molecular Quantum Mechanics
J. Phys. Chem. A  127, 4897 – 4900 (2023) Abstract  PDF 

295. A.I. Krylov and J. Tanzman
Critical Social Justice subverts scientific publishing
European Review 31, 527 – 546 (2023) Abstract  Full text  Preprint

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. Epshtein, 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 

292. K.D. Nanda, S. Gulania, and A.I. Krylov
Theory, implementation, and disappointing results for two-photon absorption cross sections within the doubly electron-attached equation-of-motion coupled-cluster framework
J. Chem. Phys.  158, 054102 (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 

290. M. Alessio, S. Kotaru, G. Giudetti, and A.I. Krylov
Origin of magnetic anisotropy in nickelocene molecular magnet and resilience of its magnetic behavior
J. Phys. Chem. C  127, 3647 – 3659 (2023) Abstract  PDF Supporting info

289. B.L. Grigorenko, I. Polyakov, G. Giudetti, S. Faraji, A.I. Krylov, and A.V. Nemukhin
QM/MM simulations of the covalent inhibition of the SARS-CoV-2 main protease: Four compounds and three reaction mechanisms
J. Am. Chem. Soc.  145, 13204 – 13214 (2023) Abstract  PDF 

288. S. Kotaru, M. Alessio, S. Kaehler, and A.I. Krylov
Magnetic exchange interactions in binuclear and tetranuclear iron (III) complexes described by spin-flip DFT and Heisenberg effective Hamiltonians
J. Comp. Chem.  44, 367 – 380 (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 

286. P. Wojcik, E.R. Hudson, and A.I. Krylov
On the prospects of optical cycling in diatomic cations: Effects of transition metals, spin-orbit couplings, and multiple bonds
Mol. Phys.  121, e2107582 (2023) Abstract  PDF 

285. S. Kotaru, P. Pokhilko, and A.I. Krylov
Spin-orbit couplings within spin-conserving and spin-flipping time-dependent density functional theory: Implementation and benchmark calculations
J. Chem. Phys.  157, 224110 (2022) Abstract  PDF Supporting info

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

283. B. Ru, C.A. Hart, R. Mabbs, S. Gozem, A.I. Krylov, and A. Sanov
Dipole effects in the photoelectron angular distributions of the sulfur monoxide anion
Phys. Chem. Chem. Phys.  24, 23367 – 23381 (2022) Abstract  PDF 

282. A.M. Teale, T. Helgaker, A. Savin, C. Adamo, B. Aradi, A.V. Arbuznikov, P.W. Ayers, E.J. Baerends, V. Barone, P. Calaminici, E. Cances, E.A. Carter, P.K. Chattaraj, H. Chermette, I. Ciofini, T.D. Crawford, F. De Proft, J.F. Dobson, C. Draxl, T. Frauenheim, E. Fromager, P. Fuentealba, L. Gagliardi, G. Galli, J. Gao, P. Geerlings, N. Gidopoulos, P.M.W. Gill , P. Gori-Giorgi, A. Goerling, T. Gould, S. Grimme, O. Grinsenko, H.J.A. Jensen, E.R. Johnson, R.O. Johnes, M. Kaupp, A.M. Koester, L. Kronik, A.I. Krylov, S. Kvaal, A. Laestadius, M. Levi, M. Lewin, S. Liu, P.-F. Loos, N.T. Maitra, F. Neese, J.P. Perdew, K. Pernal, P. Pernot, P. Piecuch, E. Rebolini, L. Reining, P. Romaniello, A. Ruzsinszky, D.R. Salahub, M. Scheffler, P. Schwerdtfeger, V.N. Staroverov, S. Sun, E. Tellgren, D.J. Tozer, S.B. Trickey, C.A. Ullrich, A. Vela, G. Vignale, T.A. Wesolowski, W. Yang, and X. Xu
DFT exchange: Sharing perspectives on the workhorse of quantum chemistry and materials science
Phys. Chem. Chem. Phys.  24, 28700 – 28781 (2022) Abstract  Full text 

281. J. Andersen, K.D. Nanda, A.I. Krylov, and S. Coriani
Cherry-picking resolvents: Recovering the valence contribution in X-ray two-photon absorption within the core-valence-separated equation-of-motion coupled-cluster response theory
J. Chem. Theo. Comp.  18, 6189 – 6202 (2022) Abstract  PDF Supporting info

280. G. Giudetti, I. Polyakov, B.L. Grigorenko, S. Faraji, A.V. Nemukhin, and A.I. Krylov
How reproducible are QM/MM simulations? Lessons from computational studies of the covalent inhibition of the SARS-CoV-2 main protease by carmofur
J. Chem. Theo. Comp.  18, 5056 – 5067 (2022) Abstract  PDF Supporting info

279. A.I. Krylov
Social Justice Warriors subvert scientific publishing
A chapter in "Ben ik wel woke genoeg?", edited by Martin Harlaar and published by Gompel and Svacina , 223 – 230 (2022) Abstract  PDF 

278. A.I. Krylov, J.S. Tanzman, G. Frenking, and P.M.W. Gill
Scientists must resist cancel culture
Nachrichten aus der Chemie  70, 12 – 14 (2022) Abstract  Full text 

277. F. Plasser, A.I. Krylov, and A. Dreuw
libwfa: Wavefunction analysis tools for excited and open-shell electronic states
WIRES Comp. Mol. Sci.  12, e1595 (2022) Abstract  PDF 

276. A.I. Krylov, G. Frenking, and P.M.W. Gill
Royal Society of Chemistry provides guidelines for censorship to its editors
Chemistry International  44, 32 – 34 (2022) Abstract  Full text 

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 

273. A.I. Krylov and J. Tanzman
Academic ideologues are corrupting STEM. The silent liberal majority must fight back.
Quillette , (2021) Abstract  Full text 

272. C. Hart, J. Lyle, J. Spellberg, A.I. Krylov, and R. Mabbs
On the role of the electron-dipole interaction in photodetachment angular distributions
J. Phys. Chem. Lett.  12, 10086 – 10092 (2021) Abstract  PDF Supporting info

271. J. A. Gibbard, E. Castracane, A. I. Krylov, and R. E. Continetti
Photoelectron-photofragment coincidence spectroscopy of aromatic carboxylates: Benzoate and p-coumarate
Phys. Chem. Chem. Phys.  23, 18414 – 18424 (2021) Abstract  PDF Supporting info

270. A. E. Clark, H. Adams, R. Hernandez, A. I. Krylov, A. M. N. Niklasson, S. Sarupria, Y. Wang, S. M. Wild, and Q. Yang
The Middle Science: Traversing scale in complex many-body systems
ACS Central Sci.  7, 1271 – 1287 (2021) Abstract  Full text 

269. S. Gulania and A. I. Krylov
Dissociative electron attachment in C₂H via electronic resonances
Mol. Phys.  119, e1979262 (2021) Abstract  PDF 

268. A.I. Krylov
The peril of politicizing science
J. Phys. Chem. Lett.  12, 5371 – 5376 (2021) Abstract  Full text 

267. M. Alessio and A.I. Krylov
Equation-of-motion coupled-cluster protocol for calculating magnetic properties: Theory and applications to single-molecule magnets
J. Chem. Theo. Comp.  17, 4225 – 4241 (2021) Abstract  PDF Supporting info

266. E. Epifanovsky and 219 co-authors
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
J. Chem. Phys.  155, 084801 (2021) Abstract  PDF 

265. A.I. Krylov, J. Doyle, and K.-K. Ni
Quantum computing and quantum information storage: An introduction
Phys. Chem. Chem. Phys.  23, 6341 – 6343 (2021) Abstract  PDF 

264. K. Nanda and A.I. Krylov
The orbital picture of the first dipole hyperpolarizability from many-body response theory
J. Chem. Phys.  154, 184109 (2021) Abstract  PDF Supporting info

263. V. Scutelnic, S. Tsuru, M. Papai, Z. Yang, M. Epshtein, T. Xue, E. Haugen, Y. Kobayashi, A.I. Krylov, K. B. Moller, S. Coriani, and S. R. Leone
X-ray transient absorption reveals the ¹A_u(n-pi*) state of pyrazine in electronic relaxation
Nature Comm.  12, 5003 (2021) Abstract  PDF 

262. S. Gulania, E. F. Kjonstad, J. F. Stanton, H. Koch, and A. I. Krylov
Equation-of-motion coupled-cluster method with double electron-attaching operators: Theory, implementation, and benchmarks
J. Chem. Phys. 154, 114115 (2021) Abstract  PDF Supporting info

261. P. Pokhillko, D. Bezrukov, and A.I. Krylov
Is solid copper oxalate a spin chain or a mixture of entangled spin pairs?
J. Phys. Chem. C 125, 7502 – 7510 (2021) Abstract  PDF Supporting info

260. S. Tsuru, M. Vidal, M. Papai, A.I. Krylov, K. B. Moller, and S. Coriani
An assessment of different electronic structure approaches for modeling time-resolved X-ray absorption spectroscopy
Struct. Dyn.  8, 024101 (2021) Abstract  PDF Supporting info

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

257. T. Sen, Y. Ma, I. Polyakov, B. L. Grigorenko, A. V. Nemukhin, and A. I. Krylov
Interplay between locally excited and charge transfer states governs the photoswitching mechanism in fluorescent protein Dreiklang
J. Phys. Chem. B 125, 757 – 770 (2021) Abstract  PDF Supporting info

256. M.-A. Mroginski, S. Adam, G. S. Amoyal, A. Barnoy, A.-N. Bondar, V. Borin, J. R. Church, T. Domratcheva, B. Ensing, F. Fanelli, N. Ferre, O. Filiba, L. P. Gonzalez, R. Gonzalez, C. E. Gonzalez-Espinoza, R. K. Kar, L. Kemmler, S. S. Kim, J. Kongsted, A.I. Krylov, Y. Lahav, M. Lazaratos, Q. NasserEddin, I. Navizet, A.V. Nemukhin, M. Olivucci, J.M.H. Olsen, A. P. de Alba Ortiz, E. Pieri, A. G. Rao, Y. M. Rhee, N. Ricardi, S. Sen, I. Solov'yov, L. De Vico, T. A. Wesolowski, C. Wiebeler, X. Yang, and I. Schapiro
Frontiers in multiscale modelling of photoreceptor proteins
Photochem. Photobiol.  97, 243 – 269 (2021) Abstract  PDF 

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

250. M.V. Ivanov, F.H. Bangerter, P. Wojcik, and A.I. Krylov
Correction to: "Towards ultracold organic chemistry: Prospects of laser cooling large organic molecules"
J. Phys. Chem. Lett.  11, 9239 (2020) Abstract  PDF 

249. M.V. Ivanov, F.H. Bangerter, P. Wojcik, and A.I. Krylov
Towards ultracold organic chemistry: Prospects of laser cooling large organic molecules
J. Phys. Chem. Lett.  11, 6670 – 6676 (2020) Abstract  PDF Supporting info

248. A.I. Krylov
From orbitals to observables and back
J. Chem. Phys.  153, 080901 (2020) Abstract  Full text 

247. M. Ivanov, T.-C. Jagau, G.-Z. Zhu, E. R. Hudson, and A.I. Krylov
In search of molecular ions for optical cycling: A difficult road
Phys. Chem. Chem. Phys.  22, 17075 – 17090 (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

242. M. Ivanov, A.I. Krylov, and S. Zilberg
Long-range N-N bonding by Rydberg electrons
J. Phys. Chem. Lett.  11, 2284 – 2290 (2020) Abstract  PDF Supporting info

241. M. Ivanov, S. Gulania, and A. I. Krylov
Two cycling centers in one molecule: Communication by through-bond interactions and entanglement of the unpaired electrons
J. Phys. Chem. Lett.  11, 1297 – 1304 (2020) Abstract  PDF Supporting info

240. P. Pokhilko and A. I. Krylov
Effective Hamiltonians derived from equation-of-motion coupled-cluster wave-functions: Theory and application to the Hubbard and Heisenberg Hamiltonians
J. Chem. Phys.  152, 094108 (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 

238. D. Casanova and A. I. Krylov
Spin-flip methods in quantum chemistry
Phys. Chem. Chem. Phys.  22, 4326 – 4342 (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

236. P. Pokhilko, D. Izmodenov, and A. I. Krylov
Extension of frozen natural orbital approximation to open-shell references: Theory, implementation, and application to single-molecule magnets
J. Chem. Phys.  152, 034105 (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

234. K. Nanda, M. L. Vidal, R. Faber, S. Coriani, and A. I. Krylov
Correction to: "How to stay out of trouble in RIXS calculations within equation-of-motion coupled-cluster damped response theory? Safe hitchhiking in the excitation manifold by means of core-valence separation"
Phys. Chem. Chem. Phys.  22, 17749 (2020) Abstract  PDF 

233. K. Nanda, M. L. Vidal, R. Faber, S. Coriani, and A. I. Krylov
How to stay out of trouble in RIXS calculations within equation-of-motion coupled-cluster damped response theory? Safe hitchhiking in the excitation manifold by means of core-valence separation
Phys. Chem. Chem. Phys.  22, 2629 – 2641 (2020) Abstract  PDF Supporting info

232. M. L. Vidal, A. I. Krylov, and S. Coriani
Correction to "Dyson orbitals within the fc-CVS-EOM-CCSD framework: Theory and application to X-ray photoelectron spectroscopy of ground and excited states"
Phys. Chem. Chem. Phys.  22, 3744 – 3747 (2020) Abstract  PDF 

231. M. L. Vidal, A. I. Krylov, and S. Coriani
Dyson orbitals within the fc-CVS-EOM-CCSD framework: Theory and application to X-ray photoelectron spectroscopy of ground and excited states
Phys. Chem. Chem. Phys.  22, 2693 – 2703 (2020) Abstract  PDF Supporting info

230. T. Sen, A. V. Mamontova, A. V. Titelmayer, A. M. Shakhov, A. A. Astafiev, A. Acharya, K. A. Lukyanov, A. I. Krylov, and A. M. Bogdanov
Influence of the first chromophore-forming residue on photobleaching and oxidative photoconversion of EGFP and EYFP
Int. J. Mol. Sci.  20, 5229 (2019) Abstract  PDF Supporting info

229. B. L. Grigorenko, I. Polyakov, A. I. Krylov, and A. V. Nemukhin
Computational modeling reveals the mechanism of fluorescent state recovery in the reversibly photoswitchable protein Dreiklang
J. Phys. Chem. B  123, 8901 – 8909 (2019) Abstract  PDF 

228. M. V. Ivanov, F. H. Bangerter, and A. I. Krylov
Towards a rational design of laser-coolable molecules: Insights from equation-of-motion coupled-cluster calculations
Phys. Chem. Chem. Phys.  21, 19447 – 19457 (2019) Abstract  PDF Supporting info

227. S. Tsuru, M. L. Vidal, M. Papai, A. I. Krylov, K. Moller, and S. Coriani
Time-resolved near-edge X-ray absorption fine structure of pyrazine from electronic structure and nuclear wave packet dynamics simulations
J. Chem. Phys.  151, 124114 (2019) Abstract  PDF 

226. P. Pokhilko and A. I. Krylov
Quantitative El-Sayed rules for many-body wavefunctions from spinless transition density matrices
J. Phys. Chem. Lett.  10, 4857 – 4862 (2019) Abstract  PDF Supporting info

225. C. Wittig, A. Sanov, S. Reid, and A. I. Krylov
Tribute to Hanna Reisler
J. Phys. Chem. A  123, 6381 – 6383 (2019) Abstract  PDF 

224. P. Pokhilko, E. Epifanovsky, and A. I. Krylov
General framework for calculating spin–orbit couplings using spinless one-particle density matrices: Theory and application to the equation-of-motion coupled-cluster wave functions
J. Chem. Phys.  151, 034106 (2019) Abstract  PDF 

223. X. Feng, E. Epifanovsky, J. Gauss, and A. I. Krylov
Implementation of analytic gradients for CCSD and EOM-CCSD using Cholesky decomposition of the electron-repulsion integrals and their derivatives: Theory and benchmarks
J. Chem. Phys.  151, 014110 (2019) Abstract  PDF Supporting info

222. P. Nijjar, A. I. Krylov, O. Prezhdo, A. Vilesov, and C. Wittig
Triplet excitons in small helium clusters
J. Phys. Chem. A  123, 6113 – 6112 (2019) Abstract  PDF Supporting info

221. A. V. Nemukhin, B. L. Grigorenko, M. Khrenova, and A. I. Krylov
Computational challenges in modeling of representative bioimaging proteins: GFP-Like proteins, flavoproteins, and phytochromes
J. Phys. Chem. B  123, 6133 – 6149 (2019) Abstract  PDF 

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 

219. M. L. Vidal, X. Feng, E. Epifanovsky, A. I. Krylov, and S. Coriani
A new and efficient equation-of-motion coupled-cluster framework for core-excited and core-ionized states
J. Chem. Theo. Comp.  15, 3117 – 3133 (2019) Abstract  PDF Supporting info

218. S. Gulania, T.-C. Jagau, and A. I. Krylov
EOM-CC guide to Fock-space travel: The C₂ edition
Faraday Disc.  217, 514 – 532 (2019) Abstract  PDF 

217. B. L. Grigorenko, E. D. Kots, A. I. Krylov, and A. V. Nemukhin
Modeling of the glycine tripeptide cyclization in the Ser65Gly/Tyr66Gly mutant of green fluorescent protein
Mendeleev Comm.  29, 187 – 189 (2019) Abstract  PDF Supporting info

216. P. Pokhilko, R. Shannon, D. Glowacki, H. Wang, and A. I. Krylov
Spin-forbidden channels in reactions of unsaturated hydrocarbons with O(³P)
J. Phys. Chem. A  123, 482 – 491 (2019) Abstract  PDF Supporting info

215. K. D. Nanda, A. I. Krylov, and J. Gauss
Communication: The pole structure of the dynamical polarizability tensor in equation-of-motion coupled-cluster theory
J. Chem. Phys.  149, 141101 (2018) Abstract  PDF 

214. A. I. Krylov, T. Windus, T. Barnes, E. Marin-Rimoldi, J. Nash, B. Pritchard, D. Smith, D. Altarawy, P. Saxe, C. Clementi, T. D. Crawford, R. Harrison, S. Jha, V. Pande, and T. Head-Gordon
Computational chemistry software and its advancement: Three Grand Challenge cases for computational molecular science
J. Chem. Phys.  149, 180901 (2018) Abstract  PDF 

213. P. Nijjar, A. I. Krylov, O. V. Prezhdo, A. F. Vilesov, and C. Wittig
The conversion of He(2³S) to He₂(a³ Sigma_u⁺) in liquid helium
J. Phys. Chem. Lett.  9, 6017 – 6023 (2018) Abstract  PDF Supporting info

212. K. Nanda and A. I. Krylov
The effect of polarizable environment on two-photon absorption cross sections characterized by the equation-of-motion coupled-cluster singles and doubles method combined with the effective fragment potential approach
J. Chem. Phys.  149, 164109 (2018) Abstract  PDF Supporting info

211. S. Matsika and A. I. Krylov
Introduction: Theoretical modeling of excited-state processes
Chem. Rev.  118, 6925 – 6926 (2018) Abstract  PDF 

210. W. Skomorowski and A. I. Krylov
Real and imaginary excitons: Making sense of resonance wavefunctions by using reduced state and transition density matrices
J. Phys. Chem. Lett.  9, 4101 (2018) Abstract  PDF Supporting info

209. M. H. Farag and A. I. Krylov
Singlet fission in perylenediimide dimers
J. Phys. Chem. C 122, 25753 – 25763 (2018) Abstract  PDF Supporting info

208. S. Xu, A. Barrozo, L. M. Tender, A. I. Krylov, and M. Y. El-Naggar
Multiheme cytochrome mediated redox conduction through Shewanella oneidensis MR-1 cells
J. Am. Chem. Soc.  140, 10085 – 10089 (2018) Abstract  PDF Supporting info

207. B. Samanta, S. Sutradhar, R. Fernando, A. I. Krylov, and H. Reisler
Electronic structure and Rydberg-core interactions in hydroxycarbene and methylhydroxycarbene
J. Phys. Chem. A 122, 6176 – 6182 (2018) Abstract  PDF 

206. N. V. Korovina, J. Joy, X. Feng, C. Feltenberger, A. I. Krylov, S. E. Bradforth, and M. E. Thompson
Linker-dependent singlet fission in tetracene dimers
J. Am. Chem. Soc. 140, 10179 – 10190 (2018) Abstract  PDF Supporting info

205. P. Pokhilko, E. Epifanovsky, and A. I. Krylov
Double precision is not needed for many-body calculations: Emergent conventional wisdom
J. Chem. Theo. Comp. 14, 4088 – 4096 (2018) Abstract  PDF Supporting info

204. B. Hirshberg, R. B. Gerber, and A. I. Krylov
Autocorrelation of electronic wave-functions: A new approach for describing the evolution of electronic structure in the course of dynamics
Mol. Phys. 116, 2512 – 2523 (2018) Abstract  PDF Supporting info

203. Yu. G. Ermakova, T. Sen, Yu. A. Bogdanova, A. Yu. Smirnov, N. S. Baleeva, A. I. Krylov, and M. S. Baranov
Pyridinium analogues of green fluorescent protein chromophore: Fluorogenic dyes with large solvent-dependent Stokes shifts
J. Chem. Phys. Lett. 8, 1958 – 1963 (2018) Abstract  PDF Supporting info

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 

201. A. Barrozo, M. Y. El-Naggar, and A. I. Krylov
Distinct electron conductance regimes in bacterial decaheme cytochromes
Angew. Chem. Int. Ed. 57, 6805 – 6809 (2018) Abstract  PDF Supporting info

200. A. Bergantini, M. J. Abplanalp, P. Pokhilko, A. I. Krylov, C. N. Shingledecker, E. Herbst, and R. I. Kaiser
A combined experimental and theoretical study on the formation of interstellar propylene oxide (CH₃CHCH₂O) - a chiral molecule
The Astrophysical Journal 860, 108 (2018) Abstract  PDF 

199. W. Skomorowski, S. Gulania, and A. I. Krylov
Bound and continuum-embedded states of cyanopolyyne anions
Phys. Chem. Chem. Phys. 20, 4805 – 4817 (2018) Abstract  PDF Supporting info

198. S. Mewes, F. Plasser, A. I. Krylov, and A. Dreuw
Benchmarking excited-state calculations using exciton properties
J. Chem. Theo. Comp. 14, 710 – 725 (2018) Abstract  PDF 

197. N. Orms and A. I. Krylov
Singlet-triplet energy gaps and the degree of diradical character in binuclear copper molecular magnets characterized by spin-flip density functional theory
Phys. Chem. Chem. Phys. 20, 13095 – 13662 (2018) Abstract  PDF Supporting info

196. N. Orms and A. I. Krylov
Modeling photoelectron spectra of CuO, Cu₂O, and CuO₂ anions with equation-of-motion coupled-cluster methods: An adventure in Fock space
J. Phys. Chem. A 122, 3653 – 3664 (2018) Abstract  PDF Supporting info

195. S. Faraji, S. Matsika, and A. I. Krylov
Calculations of non-adiabatic couplings within equation-of-motion coupled-cluster framework: Theory, implementation, and validation against multi-reference methods
J. Chem. Phys. 148, 044103 (2018) Abstract  PDF 

194. N. Orms, D. R. Rehn, A. Dreuw, and A. I. Krylov
Characterizing bonding patterns in diradicals and triradicals by density-based wave function analysis: A uniform approach
J. Chem. Theo. Comp. 14, 638 – 648 (2018) Abstract  PDF 

193. A. Luxon, N. Orms, R. Kanters, A. I. Krylov, and C. Parish
An ab initio exploration of the Bergman cyclization
J. Phys. Chem. A 122, 420 – 430 (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

191. M. Khrenova, I. Polyakov, B. L. Grigorenko, A. I. Krylov, and A. V. Nemukhin
Improving the design of the triple-decker motif in red fluorescent proteins
J. Phys. Chem. B. 121, 10602 – 10609 (2017) Abstract  PDF Supporting info

190. K.D. Nanda and A.I. Krylov
Visualizing the contributions of virtual states to two-photon absorption cross-sections by natural transition orbitals of response transition density matrices
J. Phys. Chem. Lett. 8, 3256 – 3265 (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

187. K.D. Nanda and A.I. Krylov
Effect of the diradical character on static polarizabilities and two-photon absorption cross-sections: A closer look with spin-flip equation-of-motion coupled-cluster singles and doubles method
J. Chem. Phys. 146, 224103 (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 

185. B.L. Grigorenko, A.I. Krylov, and A.V. Nemukhin
Molecular modeling clarifies the mechanism of chromophore maturation in the green fluorescent protein
J. Am. Chem. Soc. 139, 10239 – 10249 (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 

182. K.Z. Ibrahim, E. Epifanovsky, S. Williams, and A.I. Krylov
Cross-scale efficient tensor contractions for coupled cluster computations through multiple programming model backends
J. Parallel Distrib. Comput. 106, 92 – 105 (2017) Abstract  PDF 

181. E.S.S. Iyer, A. Sadybekov, O. Lioubashevski, A.I. Krylov, and S. Ruhman
Rewriting the story of excimer formation in liquid benzene
J. Phys. Chem. A 121, 1962−1975 (2017) Abstract  PDF Supporting info

180. S. Manzer, E. Epifanovsky, A.I. Krylov, and M. Head-Gordon
A general sparse tensor framework for electronic structure theory
J. Chem. Theo. Comp. 13, 1108 – 1116 (2017) Abstract  PDF 

179. T.-C. Jagau, K.B. Bravaya, and A.I. Krylov
Extending quantum chemistry of bound states to electronic resonances
Ann. Rev. Phys. Chem. 68, 525 – 553 (2017) Abstract  PDF 

178. A.I. Krylov
The quantum chemistry of open-shell species
Reviews in Comp. Chem. 30, 151 – 224 (2017) Abstract  PDF 

177. I. Kaliman and A.I. Krylov
New algorithm for tensor contractions on multi-core CPUs, GPUs, and accelerators enables CCSD and EOM-CCSD calculations with over 1000 basis functions on a single compute node
J. Comp. Chem. 38, 842 – 853 (2017) Abstract  PDF 

176. A. Acharya, A.M. Bogdanov, K.B. Bravaya, B.L. Grigorenko, A.V. Nemukhin, K.A. Lukyanov, and A.I. Krylov
Photoinduced chemistry in fluorescent proteins: Curse or blessing?
Chem. Rev. 117, 758 – 795 (2017) Abstract  PDF 

175. A.O. Gunina and A.I. Krylov
Probing electronic wave functions of sodium-doped clusters: Dyson orbitals, anisotropy parameters, and ionization cross-sections
J. Phys. Chem. A 120, 9841 – 9856 (2016) Abstract  PDF Supporting info

174. K.D. Nanda and A.I. Krylov
Static polarizabilities for excited states within the spin-conserving and spin-flipping equation-of-motion coupled-cluster singles and doubles formalism: Theory, implementation and benchmarks
J. Chem. Phys. 145, 204116 (2016) Abstract  PDF Supporting info

173. X. Feng, D. Casanova, and A.I. Krylov
Intra- and inter-molecular singlet fission in covalently linked dimers
J. Phys. Chem. C 120, 19070 – 19077 (2016) Abstract  PDF Supporting info

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

171. P. Kumar, A. Acharya, D. Ghosh, D. Kosenkov, I. Kaliman, Y. Shao, A.I. Krylov, and L.V. Slipchenko
Extension of the effective fragment potential method to macromolecules
J. Phys. Chem. B 120, 6562 – 6574 (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

169. A.M. Bogdanov, A. Acharya, A. Titelmayer, A.V. Mamontova, K.B. Bravaya, A.B. Kolomeisky, K.A. Lukyanov, and A.I. Krylov
Turning on and off photoinduced electron transfer in fluorescent proteins by pi-stacking, halide binding, and Tyr145 mutations
J. Am. Chem. Soc. 138, 4807 – 4817 (2016) Abstract  PDF Supporting info

168. T.-C. Jagau and A.I. Krylov
Characterizing metastable states beyond energies and lifetimes: Dyson orbitals and transition dipole moments
J. Chem. Phys. 144, 054113 (2016) Abstract  PDF Supporting info

167. J. Brabec, C. Yang, E. Epifanovsky, A.I. Krylov, and E. Ng
Reduced-cost sparsity-exploiting algorithm for solving coupled-cluster equations
J. Comp. Chem. 37, 1059 – 1067 (2016) Abstract  PDF 

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 

163. S. Gozem, A.O. Gunina, T. Ichino, D.L. Osborn, J.F. Stanton, and A.I. Krylov
Photoelectron wave function in photoionization: Plane wave or Coulomb wave?
J. Phys. Chem. Lett. 6, 4532 – 4540 (2015) Abstract  PDF Supporting info

162. S. Faraji and A.I. Krylov
On the nature of an extended Stokes shift in the mPlum fluorescent protein
J. Phys. Chem. B 119, 13052 – 13062 (2015) Abstract  PDF Supporting info

161. A.I. Krylov, J.M. Herbert, F. Furche, M. Head-Gordon, P.J. Knowles, R. Lindh, F.R. Manby, P. Pulay, C.-K. Skylaris, and H.-J. Werner
What is the price of open-source software?
J. Phys. Chem. Lett. 6, 2751 – 2754 (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

158. B.L. Grigorenko, A.V. Nemukhin, I.V. Polyakov, M.G. Khrenova, and A.I. Krylov
A light-induced reaction with oxygen leads to chromophore decomposition and irreversible photobleaching in GFP-type proteins
J. Phys. Chem. B 119, 5444–5452 (2015) Abstract  PDF Supporting info

157. A. V. Luzanov, D. Casanova, X. Feng, and A. I. Krylov
Quantifying charge resonance and multiexciton character in coupled chromophores by charge and spin cumulant analysis
J. Chem. Phys. 142, 224104 (2015) Abstract  PDF 

156. K. Nanda and A.I. Krylov
Two-photon absorption cross sections within equation-of-motion coupled-cluster formalism using resolution-of-the-identity and Cholesky decomposition representations: Theory, implementation, and benchmarks
J. Chem. Phys. 142, 064118 (2015) Abstract  PDF Supporting info

155. J. Lazzari-Dean, A.I. Krylov, and K.B. Bravaya
The effects of resonance delocalization and the extent of pi-system on ionization energies of model fluorescent proteins chromophores
Int. J. Quant. Chem. 115, 1258 – 1264 (2015) Abstract  PDF Supporting info

154. D. Zuev, E. Vecharynski, C. Yang, N. Orms, and A.I. Krylov
New algorithms for iterative matrix-free eigensolvers in quantum chemistry
J. Comp. Chem. 36, 273 – 284 (2015) Abstract  PDF 

153. Y. Shao, Z. Gan, E. Epifanovsky, A.T.B. Gilbert, M. Wormit, J. Kussmann, A.W. Lange, A. Behn, J. Deng, X. Feng, D. Ghosh, M. Goldey, P.R. Horn, L.D. Jacobson, I. Kaliman, R.Z. Khaliullin, T. Kus, A. Landau, J. Liu, E.I. Proynov, Y.M. Rhee, R.M. Richard, M.A. Rohrdanz, R.P. Steele, E.J. Sundstrom, H.L. Woodcock III, P.M. Zimmerman, D. Zuev, B. Albrecht, E. Alguires, B. Austin, G.J.O. Beran, Y.A. Bernard, E. Berquist, K. Brandhorst, K.B. Bravaya, S.T. Brown, D. Casanova, C.-M. Chang, Y. Chen, S.H. Chien, K.D. Closser, D.L. Crittenden, M. Diedenhofen, R.A. DiStasio Jr., H. Do, A.D. Dutoi, R.G. Edgar, S. Fatehi, L. Fusti-Molnar, A. Ghysels, A. Golubeva-Zadorozhnaya, J. Gomes, M.W.D. Hanson-Heine, P.H.P. Harbach, A.W. Hauser, E.G. Hohenstein, Z.C. Holden, T.-C. Jagau, H. Ji, B. Kaduk, K. Khistyaev, J. Kim, J. Kim, R.A. King, P. Klunzinger, D. Kosenkov, T. Kowalczyk, C.M. Krauter, K.U. Laog, A. Laurent, K.V. Lawler, S.V. Levchenko, C.Y. Lin, F. Liu, E. Livshits, R.C. Lochan, A. Luenser, P. Manohar, S.F. Manzer, S.-P. Mao, N. Mardirossian, A.V. Marenich, S.A. Maurer, N.J. Mayhall, C.M. Oana, R. Olivares-Amaya, D.P. O'Neill, J.A. Parkhill, T.M. Perrine, R. Peverati, P.A. Pieniazek, A. Prociuk, D.R. Rehn, E. Rosta, N.J. Russ, N. Sergueev, S.M. Sharada, S. Sharmaa, D.W. Small, A. Sodt, T. Stein, D. Stuck, Y.-C. Su, A.J.W. Thom, T. Tsuchimochi, L. Vogt, O. Vydrov, T. Wang, M.A. Watson, J. Wenzel, A. White, C.F. Williams, V. Vanovschi, S. Yeganeh, S.R. Yost, Z.-Q. You, I.Y. Zhang, X. Zhang, Y. Zhou, B.R. Brooks, G.K.L. Chan, D.M. Chipman, C.J. Cramer, W.A. Goddard III, M.S. Gordon, W.J. Hehre, A. Klamt, H.F. Schaefer III, M.W. Schmidt, C.D. Sherrill, D.G. Truhlar, A. Warshel, X. Xu, A. Aspuru-Guzik, R. Baer, A.T. Bell, N.A. Besley, J.-D. Chai, A. Dreuw, B.D. Dunietz, T.R. Furlani, S.R. Gwaltney, C.-P. Hsu, Y. Jung, J. Kong, D.S. Lambrecht, W.Z. Liang, C. Ochsenfeld, V.A. Rassolov, L.V. Slipchenko, J.E. Subotnik, T. Van Voorhis, J.M. Herbert, A.I. Krylov, P.M.W. Gill, and M. Head-Gordon
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Mol. Phys. 113, 184 – 215 (2015) Abstract  PDF 

152. D. Zuev, T.-C. Jagau, K.B. Bravaya, E. Epifanovsky, Y. Shao, E. Sundstrom, M. Head-Gordon, and A.I. Krylov
Erratum: "Complex absorbing potentials within EOM-CC family of methods: Theory, implementation, and benchmarks" [J. Chem. Phys. 141, 024102 (2014)]
J. Chem. Phys. 143, 149901 (2015) PDF 

151. T.-C. Jagau, D. Zuev, K.B. Bravaya, E. Epifanovsky, and A. I. Krylov
Correction to "A Fresh Look at Resonances and Complex Absorbing Potentials: Density Matrix-Based Approach"
J. Phys. Chem. Lett. 6, 3866 (2015) PDF 

150. T.-C. Jagau and A.I. Krylov
Complex absorbing potential equation-of-motion coupled-cluster method yields smooth and internally consistent potential energy surfaces and lifetimes for molecular resonances
J. Phys. Chem. Lett. 5, 3078 – 3085 (2014) 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

148. K.Z. Ibrahim, S.W. Williams, E. Epifanovsky, and A.I. Krylov
Analysis and tuning of libtensor framework on multicore architectures
Proceedings of 21st Annual IEEE International Conference on High Performance Computing (HiPC 2014), 1 – 10 (2014) Abstract  PDF 

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

146. S. Gozem, F. Melaccio, A. Valentini, M. Filatov, M. Huix-Rotllant, N. Ferre, L.M. Frutos, C. Angeli, A.I. Krylov, A. Granovsky, R. Lindh, and M. Olivucci
Shape of multireference, equation-of-motion coupled-cluster, and density functional theory potential energy surfaces at a conical intersection
J. Chem. Theor. Comp. 10, 3074 – 3084 (2014) Abstract  PDF Supporting info

145. D. Zuev, T.-C. Jagau, K.B. Bravaya, E. Epifanovsky, Y. Shao, E. Sundstrom, M. Head-Gordon, and A.I. Krylov
Complex absorbing potentials within EOM-CC family of methods: Theory, implementation, and benchmarks
J. Chem. Phys. 141, 024102 (2014) Abstract  PDF 

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 

142. T.-C. Jagau, D. Zuev, K.B. Bravaya, E. Epifanovsky, and A.I. Krylov
A fresh look at resonances and complex absorbing potentials: Density matrix based approach
J. Phys. Chem. Lett. 5, 310 – 315 (2014) Abstract  PDF Supporting info

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

139. E. Epifanovsky, D. Zuev, X. Feng, K. Khistyaev, Y. Shao, and A.I. Krylov
General implementation of resolution-of-identity and Cholesky representations of electron-repulsion integrals within coupled-cluster and equation-of-motion methods: Theory and benchmarks
J. Chem. Phys. 139, 134105 (2013) Abstract  PDF Supporting info

138. S. Gozem, F. Melaccio, R. Lindh, A.I. Krylov, A. Granovsky, C. Angeli, and M. Olivucci
Mapping the excited state potential energy surface of a retinal chromophore model with multireference and EOM-CC methods
J. Chem. Theor. Comp. 9, 4495 – 4506 (2013) Abstract  PDF Supporting info

137. K. Khistyaev, A. Golan, K.B. Bravaya, N. Orms, A.I. Krylov, and M. Ahmed
Proton transfer in nucleobases is mediated by water
J. Phys. Chem. A 117, 6789–6797 (2013) Abstract  PDF Supporting info

136. B.L. Grigorenko, A.V. Nemukhin, I. Polyakov, D. Morozov, and A.I. Krylov
First-principle characterization of the energy landscape and optical spectra of the Green Fluorescent Protein along A-I-B proton transfer route
J. Am. Chem. Soc. 135, 11541–11549 (2013) Abstract  PDF Supporting info

135. E. Epifanovsky, M. Wormit, T. Kus, A. Landau, D. Zuev, K. Khistyaev, P. Manohar, I. Kaliman, A. Dreuw, and A.I. Krylov
New Implementation of high-level correlated methods using a general block-tensor library for high-performance electronic structure calculations
J. Comp. Chem. 34, 2293 – 2309 (2013) 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

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

132. B.L. Grigorenko, A.V. Nemukhin, I. Polyakov, and A.I. Krylov
Triple-decker motif for red-shifted fluorescent protein mutants
J. Phys. Chem. Lett. 4, 1743 – 1747 (2013) Abstract  PDF Supporting info

131. 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. 138, 124106 (2013) Abstract  PDF Supporting info

130. 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. 34, 1060 – 1070 (2013) Abstract  PDF Supporting info

129. 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, 284 – 292 (2013) Abstract  PDF Supporting info

128. 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 270, 43 – 52 (2013) Abstract  PDF 

127. A.I. Krylov and P.M.W. Gill
Q-Chem: An engine for innovation
WIREs Comput. Mol. Sci. 3, 317 – 326 (2013) Abstract  PDF 

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.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

124. 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

123. 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 

122. 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

121. 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

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 

118. 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

117. 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

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 

115. 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

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

113. 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 

112. 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

111. K.M. Solntsev, D. Ghosh, O. Amador, M. Josowics, and A.I. Krylov
Correction to "What Drives the Redox Properties of Model Green Fluorescence Protein Chromophores?"
J. Phys. Chem. Lett. 2, 2695 (2011) PDF 

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 

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
What drives 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  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) 

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 Ar_n(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 Ar_n(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)