| Gallery of journal covers
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
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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
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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
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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
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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
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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
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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
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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
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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
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211. S. Matsika and A. I. Krylov Introduction: Theoretical modeling of excited-state processes
Chem. Rev.
118, 6925 – 6926
(2018)
Abstract
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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
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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
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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 | 
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
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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)
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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
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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
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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
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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
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41. A. I. Krylov Triradicals J. Phys. Chem. A 109, 10638 – 10645
(2005)
Abstract
PDF (180 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
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