266. S. Gozem and A.I. Krylov
The ezSpectra suite: An easy-to-use toolkit for spectroscopy modeling
WIRES Comp. Mol. Sci.
, submitted
(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.
, in press
(2021)
Abstract
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.
, in press
(2021)
Abstract
248. A.I. Krylov
From orbitals to observables and back
J. Chem. Phys.
153, 080901
(2020)
Abstract
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238. D. Casanova and A. I. Krylov
Spin-flip methods in quantum chemistry
Phys. Chem. Chem. Phys.
22, 4326 – 4342
(2020)
Abstract
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225. C. Wittig, A. Sanov, S. Reid, and A. I. Krylov
Tribute to Hanna Reisler
J. Phys. Chem. A
123, 6381 – 6383
(2019)
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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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
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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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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
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178. A.I. Krylov
The quantum chemistry of open-shell species
Reviews in Comp. Chem. 30, 151 – 224
(2017)
Abstract
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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
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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
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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
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127. A.I. Krylov and P.M.W. Gill
Q-Chem: An engine for innovation
WIREs Comput. Mol. Sci. 3, 317 – 326
(2013)
Abstract
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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
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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
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
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
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41. A. I. Krylov
Triradicals
J. Phys. Chem. A 109, 10638 – 10645
(2005)
Abstract
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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)
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)
