| Gallery of journal covers
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
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283. 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)
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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)
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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
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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
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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
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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
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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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